diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp index e30e10d6d9..de02823ec8 100644 --- a/src/comm_tiled.cpp +++ b/src/comm_tiled.cpp @@ -916,6 +916,7 @@ void CommTiled::borders() // swap atoms with other procs using pack_border(), unpack_border() // use Waitall() instead of Waitany() because calls to unpack_border() // must increment per-atom arrays in ascending order + // For the same reason, sendself unpacks must occur after recvother unpacks if (ghost_velocity) { if (recvother[iswap]) { @@ -931,13 +932,6 @@ void CommTiled::borders() MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap][m],0,world); } } - if (sendself[iswap]) { - avec->pack_border_vel(sendnum[iswap][nsend],sendlist[iswap][nsend], - buf_send,pbc_flag[iswap][nsend], - pbc[iswap][nsend]); - avec->unpack_border_vel(recvnum[iswap][nrecv],firstrecv[iswap][nrecv], - buf_send); - } if (recvother[iswap]) { MPI_Waitall(nrecv,requests,MPI_STATUS_IGNORE); for (m = 0; m < nrecv; m++) @@ -945,6 +939,13 @@ void CommTiled::borders() &buf_recv[size_border* forward_recv_offset[iswap][m]]); } + if (sendself[iswap]) { + avec->pack_border_vel(sendnum[iswap][nsend],sendlist[iswap][nsend], + buf_send,pbc_flag[iswap][nsend], + pbc[iswap][nsend]); + avec->unpack_border_vel(recvnum[iswap][nrecv],firstrecv[iswap][nrecv], + buf_send); + } } else { if (recvother[iswap]) { @@ -960,12 +961,6 @@ void CommTiled::borders() MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap][m],0,world); } } - if (sendself[iswap]) { - avec->pack_border(sendnum[iswap][nsend],sendlist[iswap][nsend], - buf_send,pbc_flag[iswap][nsend],pbc[iswap][nsend]); - avec->unpack_border(recvnum[iswap][nsend],firstrecv[iswap][nsend], - buf_send); - } if (recvother[iswap]) { MPI_Waitall(nrecv,requests,MPI_STATUS_IGNORE); for (m = 0; m < nrecv; m++) @@ -973,6 +968,12 @@ void CommTiled::borders() &buf_recv[size_border* forward_recv_offset[iswap][m]]); } + if (sendself[iswap]) { + avec->pack_border(sendnum[iswap][nsend],sendlist[iswap][nsend], + buf_send,pbc_flag[iswap][nsend],pbc[iswap][nsend]); + avec->unpack_border(recvnum[iswap][nrecv],firstrecv[iswap][nrecv], + buf_send); + } } // increment ghost atoms diff --git a/tools/phonon/Makefile b/tools/phonon/Makefile index 67f9b91fdf..6afae5f312 100644 --- a/tools/phonon/Makefile +++ b/tools/phonon/Makefile @@ -1,30 +1,37 @@ .SUFFIXES : .o .cpp # compiler and flags -CC = g++ -Wall -LINK = $(CC) +CC = g++ -Wno-unused-result +LINK = $(CC) -static CFLAGS = -O3 $(DEBUG) $(UFLAG) -# + OFLAGS = -O3 $(DEBUG) -INC = $(LPKINC) $(TCINC) $(SPGINC) -LIB = $(LPKLIB) $(TCLIB) $(SPGLIB) -# +INC = $(LPKINC) $(TCINC) $(SPGINC) $(FFTINC) +LIB = $(LPKLIB) $(TCLIB) $(SPGLIB) $(FFTLIB) + # cLapack library needed -LPKINC = -LPKLIB =-llapack -# -# -# spglib 1.8.2, used to get the irreducible q-points -# if UFLAG is not set, spglib won't be used. +LPKINC = -I/opt/clapack/3.2.1/include +LPKLIB = -L/opt/clapack/3.2.1/lib -lclapack -lblas -lf2c -lm -# UFLAG = -DUseSPG -# SPGINC = -I/opt/libs/spglib/1.8.2/include -# SPGLIB = -L/opt/libs/spglib/1.8.2/lib -lsymspg +# Tricubic library needed +TCINC = -I/opt/tricubic/1.0/include +TCLIB = -L/opt/tricubic/1.0/lib -ltricubic -# if spglib other than version 1.8.2 is used, please -# modify file phonon.cpp, instruction can be found by searching 1.8.2 +# spglib, used to get the irreducible q-points +# if SFLAG is not set, spglib won't be used. +SFLAG = -DUseSPG +SPGINC = -I/opt/spglib/1.9.7/include/spglib +SPGLIB = -L/opt/spglib/1.9.7/lib -lsymspg + +# FFTW 3， used to deduce the force constants in real space +# if FFLAG is not set, fftw won't be used. +FFLAG = -DFFTW3 +FFTINC = -I/opt/fftw/3.3.7/include +FFTLIB = -L/opt/fftw/3.3.7/lib -lfftw3 # Debug flags -#DEBUG = -g -DDEBUG +# DEBUG = -g -DDEBUG +UFLAG = $(SFLAG) $(FFLAG) + #==================================================================== ROOT = phana # executable name @@ -44,7 +51,7 @@ clean: rm -f *.o *~ *.mod ${EXE} tar: - rm -f ${ROOT}.tar; tar -czvf ${ROOT}.tar.gz *.cpp *.h Makefile README + rm -f ${ROOT}.tar.gz; tar -czvf ${ROOT}.tar.gz *.cpp *.h Makefile README ver: @echo "#define VERSION `git log|grep '^commit'|wc -l`" > version.h @@ -58,16 +65,3 @@ ver: $(CC) $(CFLAGS) -c $< .cpp.o: $(CC) $(CFLAGS) $(INC) -c $< - -#==================================================================== -# dependencies -disp.o: disp.cpp phonon.h dynmat.h memory.h interpolate.h green.h timer.h \ - global.h -dynmat.o: dynmat.cpp dynmat.h memory.h interpolate.h version.h global.h -green.o: green.cpp green.h memory.h global.h -interpolate.o: interpolate.cpp interpolate.h memory.h global.h -main.o: main.cpp dynmat.h memory.h interpolate.h phonon.h -memory.o: memory.cpp memory.h -phonon.o: phonon.cpp phonon.h dynmat.h memory.h interpolate.h green.h \ - timer.h global.h -timer.o: timer.cpp timer.h diff --git a/tools/phonon/README b/tools/phonon/README index b54d96d8a3..db69ac50c8 100644 --- a/tools/phonon/README +++ b/tools/phonon/README @@ -5,9 +5,13 @@ analyse the phonon related information. #------------------------------------------------------------------------------- 1. Dependencies - The LAPACK library is needed to solve the eigen problems. - http://www.netlib.org/lapack/ - Intel MKL can be used as well. + The clapack library is needed to solve the eigen problems, + which could be downloaded from: + http://www.netlib.org/clapack/ + + The tricubic library is also needed to do tricubic interpolations, + which could now be obtained from: + https://github.com/nbigaouette/libtricubic/ The spglib is optionally needed, enabling one to evaluate the phonon density of states or vibrational thermal properties @@ -16,6 +20,12 @@ automatic mode. Currently, the 1.8.3 version of spglib is used. It can be obtained from: http://spglib.sourceforge.net/ + + FFTW 3 might also be needed if you would like to interface with + phonopy: necessary input files for phonopy will be prepared so + that you can make use of the functions provided by phonopy. + FFTW 3 can be downloaded from: + http://www.fftw.org 2. Compilation To compile the code, one needs therefore to install the above @@ -26,17 +36,16 @@ 3. Unit system The units of the output frequencies by this code is THz for - LAMMPS units "real", "si", "metal", and "cgs"; in these cases, - the frequencies are $\nu$ instead of $\omega$. + LAMMPS units "real", "si", "metal", "cgs", "micro", "nano"; + in these cases, the frequencies are $\nu$ instead of $\omega$. 4. Updates For updates of phana, please check: - http://nes.sjtu.edu.cn/english/research/software.htm - or - https://github.com/lingtikong/phana.git + https://github.com/lingtikong/phana.git 5. Bug report If any bug found, please drop a line to: konglt(at)sjtu.edu.cn + #------------------------------------------------------------------------------- Author: Ling-Ti Kong, konglt(at)sjtu.edu.cn -Oct 2015 +May 2020 diff --git a/tools/phonon/disp.cpp b/tools/phonon/disp.cpp index 218e01e7fc..8a53873383 100644 --- a/tools/phonon/disp.cpp +++ b/tools/phonon/disp.cpp @@ -1,15 +1,10 @@ -#include #include "string.h" +#include "qnodes.h" +#include "global.h" #include "phonon.h" #include "green.h" #include "timer.h" -#include "global.h" - -#ifdef UseSPG -extern "C"{ -#include "spglib.h" -} -#endif +#include "kpath.h" /*------------------------------------------------------------------------------ * Private method to evaluate the phonon dispersion curves @@ -17,2839 +12,147 @@ extern "C"{ void Phonon::pdisp() { // ask the output file name and write the header. - char str[MAXLINE]; - for (int ii = 0; ii < 80; ++ii) printf("="); - printf("\n"); + char str[MAXLINE]; + for (int ii = 0; ii < 80; ++ii) printf("="); printf("\n"); #ifdef UseSPG // ask method to generate q-lines - int method = 2; - printf("Please select your method to generate the phonon dispersion:\n"); - printf(" 1. Manual, should always work;\n"); - printf(" 2. Automatic, works only for 3D crystals (CMS49-299).\nYour choice [2]: "); - if (count_words(fgets(str,MAXLINE,stdin)) > 0) method = atoi(strtok(str," \t\n\r\f")); - method = 2 - method%2; - printf("Your selection: %d\n", method); + int method = 2; + printf("Please select your method to generate the phonon dispersion:\n"); + printf(" 1. Manual, should always work;\n"); + printf(" 2. Automatic, works only for 3D crystals (CMS49-299).\nYour choice [2]: "); + if (count_words(fgets(str,MAXLINE,stdin)) > 0) method = atoi(strtok(str," \t\n\r\f")); + method = 2 - method%2; + printf("Your selection: %d\n", method); #endif - printf("\nPlease input the filename to output the dispersion data [pdisp.dat]:"); - if (count_words(fgets(str,MAXLINE,stdin)) < 1) strcpy(str, "pdisp.dat"); - char *ptr = strtok(str," \t\n\r\f"); - char *fname = new char[strlen(ptr)+1]; - strcpy(fname,ptr); - - // to store the nodes of the dispersion curve - std::vector nodes; nodes.clear(); - std::vector ndstr; ndstr.clear(); - std::vector qs, qe; qs.clear(); qe.clear(); - std::vector nqbin; nqbin.clear(); - - // now the calculate the dispersion curve - double qstr[3], qend[3]; - int nq = MAX(MAX(dynmat->nx,dynmat->ny),dynmat->nz)/2+1; - qend[0] = qend[1] = qend[2] = 0.; - - double *egvs = new double [ndim]; + printf("\nPlease input the filename to output the dispersion data [pdisp.dat]:"); + if (count_words(fgets(str,MAXLINE,stdin)) < 1) strcpy(str, "pdisp.dat"); + char *ptr = strtok(str," \t\n\r\f"); + char *fname = new char[strlen(ptr)+1]; + strcpy(fname,ptr); + + // to store the nodes of the dispersion curve + QNodes *qnodes = new QNodes(); + + // now the calculate the dispersion curve + double qstr[3], qend[3]; + int nq = MAX(MAX(dynmat->nx,dynmat->ny),dynmat->nz)/2+1; + qend[0] = qend[1] = qend[2] = 0.; + + double *egvs = new double [ndim]; #ifdef UseSPG - if (method == 1){ + if (method == 1){ #endif - while (1){ - for (int i = 0; i < 3; ++i) qstr[i] = qend[i]; - - printf("\nPlease input the start q-point in unit of B1->B3, q to exit [%g %g %g]: ", qstr[0], qstr[1], qstr[2]); - int n = count_words(fgets(str, MAXLINE, stdin)); - ptr = strtok(str, " \t\n\r\f"); - if ((n == 1) && (strcmp(ptr,"q") == 0)) break; - else if (n >= 3){ - qstr[0] = atof(ptr); - qstr[1] = atof(strtok(NULL, " \t\n\r\f")); - qstr[2] = atof(strtok(NULL, " \t\n\r\f")); + while (1){ + for (int i = 0; i < 3; ++i) qstr[i] = qend[i]; + + int quit = 0; + printf("\nPlease input the start q-point in unit of B1->B3, q to exit [%g %g %g]: ", qstr[0], qstr[1], qstr[2]); + int n = count_words(fgets(str, MAXLINE, stdin)); + ptr = strtok(str, " \t\n\r\f"); + if ((n == 1) && (strcmp(ptr,"q") == 0)) break; + else if (n >= 3){ + qstr[0] = atof(ptr); + qstr[1] = atof(strtok(NULL, " \t\n\r\f")); + qstr[2] = atof(strtok(NULL, " \t\n\r\f")); + } + + do printf("Please input the end q-point in unit of B1->B3: "); + while (count_words(fgets(str, MAXLINE, stdin)) < 3); + qend[0] = atof(strtok(str, " \t\n\r\f")); + qend[1] = atof(strtok(NULL, " \t\n\r\f")); + qend[2] = atof(strtok(NULL, " \t\n\r\f")); + + printf("Please input the # of points along the line [%d]: ", nq); + if (count_words(fgets(str, MAXLINE, stdin)) > 0) nq = atoi(strtok(str," \t\n\r\f")); + nq = MAX(nq,2); + + double *qtmp = new double [3]; + for (int i = 0; i < 3; ++i) qtmp[i] = qstr[i]; + qnodes->qs.push_back(qtmp); + + qtmp = new double [3]; + for (int i = 0; i < 3; ++i) qtmp[i] = qend[i]; + qnodes->qe.push_back(qtmp); + + qnodes->nqbin.push_back(nq); + qnodes->ndstr.push_back(""); } - - do printf("Please input the end q-point in unit of B1->B3: "); - while (count_words(fgets(str, MAXLINE, stdin)) < 3); - qend[0] = atof(strtok(str, " \t\n\r\f")); - qend[1] = atof(strtok(NULL, " \t\n\r\f")); - qend[2] = atof(strtok(NULL, " \t\n\r\f")); - - printf("Please input the # of points along the line [%d]: ", nq); - if (count_words(fgets(str, MAXLINE, stdin)) > 0) nq = atoi(strtok(str," \t\n\r\f")); - nq = MAX(nq,2); - - double *qtmp = new double [3]; - for (int i = 0; i < 3; ++i) qtmp[i] = qstr[i]; - qs.push_back(qtmp); - - qtmp = new double [3]; - for (int i = 0; i < 3; ++i) qtmp[i] = qend[i]; - qe.push_back(qtmp); - - nqbin.push_back(nq); - ndstr.push_back(""); - } - ndstr.push_back(""); - + qnodes->ndstr.push_back(""); + #ifdef UseSPG - } else { - - memory->grow(atpos, dynmat->nucell, 3, "pdisp:atpos"); - memory->grow(attyp, dynmat->nucell, "pdisp:attyp"); - - num_atom = dynmat->nucell; - // set default, in case system dimension under study is not 3. - for (int i = 0; i < dynmat->nucell; ++i) - for (int idim = 0; idim < 3; ++idim) atpos[i][idim] = 0.; - for (int i = 0; i < 3; ++i) - for (int j = 0; j < 3; ++j) latvec[i][j] = 0.; - for (int i = 0; i < 3; ++i) latvec[i][i] = 1.; - - // get atomic type info - for (int i = 0; i < num_atom; ++i) attyp[i] = dynmat->attyp[i]; - - // get unit cell vector info - int ndim = 0; - for (int idim = 0; idim < 3; ++idim) - for (int jdim = 0; jdim < 3; ++jdim) latvec[jdim][idim] = dynmat->basevec[ndim++]; - - // get atom position in unit cell; fractional - for (int i = 0; i < num_atom; ++i) - for (int idim = 0; idim < sysdim; ++idim) atpos[i][idim] = dynmat->basis[i][idim]; - - // display the unit cell info read - printf("\n"); - for (int ii = 0; ii < 80; ++ii) printf("-"); printf("\n"); - printf("The basis vectors of the unit cell:\n"); - for (int idim = 0; idim < 3; ++idim) printf(" A%d = %lg %lg %lg\n", idim+1, latvec[0][idim], latvec[1][idim], latvec[2][idim]); - printf("Atom(s) in the unit cell:\n"); - printf(" No. type sx sy sz\n"); - for (int i = 0; i < MIN(num_atom, NUMATOM); ++i) printf(" %d %d %lg %lg %lg\n", i+1, attyp[i], atpos[i][0], atpos[i][1], atpos[i][2]); - if (num_atom > NUMATOM) printf(" ... (%d atoms omitted.)\n", num_atom-NUMATOM); - - char symbol[11]; - double symprec = 1.e-4, pos[num_atom][3]; - for (int i = 0; i < num_atom; ++i) - for (int j = 0; j < 3; ++j) pos[i][j] = atpos[i][j]; - - int spgnum = spg_get_international(symbol, latvec, pos, attyp, num_atom, symprec); - printf("The space group number of your unit cell is: %d => %s\n", spgnum, symbol); - for (int ii = 0; ii < 80; ++ii) printf("-"); printf("\n"); - - // angles - const double la = sqrt(latvec[0][0] * latvec[0][0] + latvec[0][1] * latvec[0][1] + latvec[0][2] * latvec[0][2]); - const double lb = sqrt(latvec[1][0] * latvec[1][0] + latvec[1][1] * latvec[1][1] + latvec[1][2] * latvec[1][2]); - const double lc = sqrt(latvec[2][0] * latvec[2][0] + latvec[2][1] * latvec[2][1] + latvec[2][2] * latvec[2][2]); - const double cosa = sqrt(latvec[1][0] * latvec[2][0] + latvec[1][1] * latvec[2][1] + latvec[1][2] * latvec[2][2])/(lb*lc); - const double cosg = sqrt(latvec[0][0] * latvec[1][0] + latvec[0][1] * latvec[1][1] + latvec[0][2] * latvec[1][2])/(la*lb); - double ivec[3][3]; - ndim = 0; - for (int idim = 0; idim < 3; ++idim) - for (int jdim = 0; jdim < 3; ++jdim) ivec[jdim][idim] = dynmat->ibasevec[ndim++]; - const double ka = sqrt(ivec[0][0] * ivec[0][0] + ivec[0][1] * ivec[0][1] + ivec[0][2] * ivec[0][2]); - const double kb = sqrt(ivec[1][0] * ivec[1][0] + ivec[1][1] * ivec[1][1] + ivec[1][2] * ivec[1][2]); - const double coskg = sqrt(ivec[0][0] * ivec[1][0] + ivec[0][1] * ivec[1][1] + ivec[0][2] * ivec[1][2])/(ka*kb); - - double *qtmp; - if (spgnum >= 1 && spgnum <= 2){ // Triclinic system - if (fabs(coskg) > ZERO){ // A.14, TRI1a and TRI2a - - ndstr.push_back("X"); - // X-G - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - // G-Y - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("Y/L"); - - // L-G - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - // G-Z - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("Z/N"); - - // N-G - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - // G-M - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("M/R"); - - // R-G - qtmp = new double [3]; - qtmp[0] = qtmp[2] = qtmp[1] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - } else { // A.14, TRI1b and TRI2b - - ndstr.push_back("X"); - // X-G - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.; qtmp[1] = -0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - // G-Y - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[1] = qtmp[2] = 0.; qtmp[0] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("Y/L"); - - // L-G - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = -0.5; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - // G-Z - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = -0.5; qtmp[1] = 0.; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("Z/N"); - - // N-G - qtmp = new double [3]; - qtmp[0] = qtmp[2] = -0.5; qtmp[1] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - // G-M - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("M/R"); - - // R-G - qtmp = new double [3]; - qtmp[0] = 0.; qtmp[1] = -0.5; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - } - - } else if (spgnum >= 3 && spgnum <= 15){ // Monoclinic - - if (symbol[0] == 'P'){ // MCL-P - const double eta = (1.-lb*cosa/lc)/(2.*(1.-cosa*cosa)); - const double niu = 0.5 - eta * lc * cosa / lb; - - ndstr.push_back("{/Symbol G}"); - // G-Y - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("Y"); - - // Y-H - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.; qtmp[1] = eta; qtmp[2] = 1.-niu; - qe.push_back(qtmp); - - ndstr.push_back("H"); - - // H-C - qtmp = new double [3]; - qtmp[0] = 0.; qtmp[1] = eta; qtmp[2] = 1.-niu; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("C"); - - // C-E - qtmp = new double [3]; - qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("E"); - - // E-M1 - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = 1.-eta; qtmp[2] = niu; - qe.push_back(qtmp); - - ndstr.push_back("M_1"); - - // M1-A - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = 1.-eta; qtmp[2] = niu; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("A"); - - // A-X - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("X"); - - // X-H1 - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.; qtmp[2] = 1.-eta; qtmp[1] = niu; - qe.push_back(qtmp); - - ndstr.push_back("H_1/M"); - - // M-D - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[2] = eta; qtmp[1] = 1.-niu; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("D"); - - // D-Z - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("Z/Y"); - - // Y-D - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("D"); - - } else { // MCL-C - - if (coskg < 0.){ // MCLC1 - const double xi = (2. - lb * cosa / lc) / (4.*(1.-cosa*cosa)); - const double eta = 0.5 + 2.*xi*lc/lb*cosa; - const double psi = 0.75 - la * la /(4.*lb*lb*(1.-cosa*cosa)); - const double phi = psi + (0.75 - psi) * lb / lc * cosa; - - ndstr.push_back("{/Symbol G}"); - // G-Y - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("Y"); - - // Y-F - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 1.-xi; qtmp[2] = 1.-eta; - qe.push_back(qtmp); - - ndstr.push_back("F"); - - // F-L - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 1.-xi; qtmp[2] = 1.-eta; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("L"); - - // L-I - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = phi; qtmp[1] = 1.-phi; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("I/I_1"); - - // I1-Z - qtmp = new double [3]; - qtmp[0] = 1.-phi; qtmp[1] = -qtmp[0]; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("Z"); - - // Z-F1 - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = xi; qtmp[2] = eta; - qe.push_back(qtmp); - - ndstr.push_back("F_1/Y"); - - // Y-X1 - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = psi; qtmp[1] = 1.-psi; qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("X_1/X"); - - // X-G - qtmp = new double [3]; - qtmp[0] = 1.-psi; qtmp[1] = -qtmp[0]; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - // G-N - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("N/M"); - - // M-G - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - } else if ( fabs(coskg) < ZERO) { // MCLC2 - const double xi = (2. - lb * cosa / lc) / (4.*(1.-cosa*cosa)); - const double eta = 0.5 + 2.*xi*lc/lb*cosa; - const double psi = 0.75 - la * la /(4.*lb*lb*(1.-cosa*cosa)); - const double phi = psi + (0.75 - psi) * lb / lc * cosa; - - ndstr.push_back("{/Symbol G}"); - // G-Y - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("Y"); - - // Y-F - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 1.-xi; qtmp[2] = 1.-eta; - qe.push_back(qtmp); - - ndstr.push_back("F"); - - // F-L - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 1.-xi; qtmp[2] = 1.-eta; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("L"); - - // L-I - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = phi; qtmp[1] = 1.-phi; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("I/I_1"); - - // I1-Z - qtmp = new double [3]; - qtmp[0] = 1.-phi; qtmp[1] = -qtmp[0]; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("Z"); - - // Z-F1 - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = xi; qtmp[2] = eta; - qe.push_back(qtmp); - - ndstr.push_back("F_1/N"); - - // N-G - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - // G-M - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("M"); - - } else { - - double flag = lb / lc * cosa + lb * lb / (la * la *(1.-cosa*cosa)); - if (fabs(flag) < ZERO){ // MCLC4 - const double miu = 0.25*(1. + lb * lb / (la *la)); - const double del = lb * lc * cosa / (2.*la*la); - const double xi = miu - 0.25 + (1. - lb * cosa / lc)/(4.*(1.-cosa*cosa)); - const double eta = 0.5 + 2.*xi*lc/lb*cosa; - const double phi = 1. + xi - 2.*miu; - const double psi = eta - 2.*del; - - ndstr.push_back("{/Symbol G}"); - // G-Y - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = miu; qtmp[2] = del; - qe.push_back(qtmp); - - ndstr.push_back("Y"); - - // Y-F - qtmp = new double [3]; - qtmp[0] = qtmp[1] = miu; qtmp[2] = del; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 1.-phi; qtmp[2] = 1.-psi; - qe.push_back(qtmp); - - ndstr.push_back("F"); - - // F-H - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 1.-phi; qtmp[2] = 1.-psi; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = xi; qtmp[2] = eta; - qe.push_back(qtmp); - - ndstr.push_back("H"); - - // H-Z - qtmp = new double [3]; - qtmp[0] = qtmp[1] = xi; qtmp[2] = eta; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("Z"); - - // Z-I - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = -0.5; - qe.push_back(qtmp); - - ndstr.push_back("I/H_1"); - - // H1-Y1 - qtmp = new double [3]; - qtmp[0] = 1.-xi; qtmp[1] = -xi; qtmp[2] = 1.-eta; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 1.-miu; qtmp[1] = -miu; qtmp[2] = -del; - qe.push_back(qtmp); - - ndstr.push_back("Y_1"); - - // Y1-X - qtmp = new double [3]; - qtmp[0] = 1.-miu; qtmp[1] = -miu; qtmp[2] = -del; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = -0.5; qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("X"); - - // X-G - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = -0.5; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - // G-N - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("N/M"); - - // M-G - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - } else if (flag < 1.){ // MCLC3 - const double miu = 0.25*(1. + lb * lb / (la *la)); - const double del = lb * lc * cosa / (2.*la*la); - const double xi = miu - 0.25 + (1. - lb * cosa / lc)/(4.*(1.-cosa*cosa)); - const double eta = 0.5 + 2.*xi*lc/lb*cosa; - const double phi = 1. + xi - 2.*miu; - const double psi = eta - 2.*del; - - ndstr.push_back("{/Symbol G}"); - // G-Y - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = miu; qtmp[2] = del; - qe.push_back(qtmp); - - ndstr.push_back("Y"); - - // Y-F - qtmp = new double [3]; - qtmp[0] = qtmp[1] = miu; qtmp[2] = del; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 1.-phi; qtmp[2] = 1.-psi; - qe.push_back(qtmp); - - ndstr.push_back("F"); - - // F-H - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 1.-phi; qtmp[2] = 1.-psi; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = xi; qtmp[2] = eta; - qe.push_back(qtmp); - - ndstr.push_back("H"); - - // H-Z - qtmp = new double [3]; - qtmp[0] = qtmp[1] = xi; qtmp[2] = eta; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("Z"); - - // Z-I - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = -0.5; - qe.push_back(qtmp); - - ndstr.push_back("I/H_1"); - - // I-F1 - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = phi; qtmp[2] = phi - 1.; qtmp[1] = psi; - qe.push_back(qtmp); - - ndstr.push_back("F_1/H_1"); - - // H1-Y1 - qtmp = new double [3]; - qtmp[0] = 1.-xi; qtmp[1] = -xi; qtmp[2] = 1.-eta; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 1.-miu; qtmp[1] = -miu; qtmp[2] = -del; - qe.push_back(qtmp); - - ndstr.push_back("Y_1"); - - // Y1-X - qtmp = new double [3]; - qtmp[0] = 1.-miu; qtmp[1] = -miu; qtmp[2] = -del; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = -0.5; qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("X"); - - // X-G - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = -0.5; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - // G-N - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("N/M"); - - // M-G - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - } else { // MCLC5 - const double xi = (lb*lb/(la*la) + (1.-lb*cosa/lc)/(1.-cosa*cosa))*0.25; - const double eta = 0.5 + 2.*xi*lc*cosa/lb; - const double miu = 0.5*eta + lb * lb /(4.*la*la) - lb*lc/(2.*la*la)*cosa; - const double niu = 2.*miu - xi; - const double omg = (4.*niu - 1. - lb*lb*(1.-cosa*cosa)/(la*la))*lc/(2.*lb*cosa); - const double del = xi*lc*cosa/lb + omg*0.5 - 0.25; - const double rho = 1.-xi*la*la/(lb*lb); - - ndstr.push_back("{/Symbol G}"); - // G-Y - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = miu; qtmp[2] = del; - qe.push_back(qtmp); - - ndstr.push_back("Y"); - - // Y-F - qtmp = new double [3]; - qtmp[0] = qtmp[1] = miu; qtmp[2] = del; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = niu; qtmp[2] = omg; - qe.push_back(qtmp); - - ndstr.push_back("F"); - - // F-L - qtmp = new double [3]; - qtmp[0] = qtmp[1] = niu; qtmp[2] = omg; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("Y"); - - // L-I - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = rho; qtmp[1] = 1.-rho; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("I/I_1"); - - // I1-Z - qtmp = new double [3]; - qtmp[0] = 1.-rho; qtmp[1] = -qtmp[0]; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("Z"); - - // Z-H - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = xi; qtmp[2] = eta; - qe.push_back(qtmp); - - ndstr.push_back("H"); - - // H-F1 - qtmp = new double [3]; - qtmp[0] = qtmp[1] = xi; qtmp[2] = eta; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 1.-niu; qtmp[2] = 1.-omg; - qe.push_back(qtmp); - - ndstr.push_back("F_1/H_1"); - - // H1-Y1 - qtmp = new double [3]; - qtmp[0] = 1.-xi; qtmp[1] = -xi; qtmp[2] = 1.-eta; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 1.-miu; qtmp[1] = -miu; qtmp[2] = -del; - qe.push_back(qtmp); - - ndstr.push_back("Y_1"); - - // Y1-X - qtmp = new double [3]; - qtmp[0] = 1.-miu; qtmp[1] = -miu; qtmp[2] = -del; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("Y_1"); - - // X-G - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - // G-N - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("N/M"); - - // M-G - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - } - } - } - - } else if (spgnum >= 16 && spgnum <= 74){ // Orthorhombic - - if (symbol[0] == 'P'){ // ORC - - ndstr.push_back("{/Symbol G}"); - // G-X - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("X"); - - // X-S - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("S"); - - // S-G - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - // G-Z - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("Z"); - - // Z-U - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("U"); - - // U-R - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("R"); - - // R-T - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("T"); - - // T-Z - qtmp = new double [3]; - qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("Z/Y"); - - // Y-T - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("T/U"); - - // U-X - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("X/S"); - - // S-R - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("R"); - - } else if (symbol[0] == 'F'){ // ORCF - - double flag = 1./(la*la) - 1./(lb*lb) - 1./(lc*lc); - if (fabs(flag) < ZERO){ // ORCF3 - - const double xi = 0.25 * (1. + la*la/(lb*lb) - la*la/(lc*lc)); - const double eta = 0.25 * (1. + la*la/(lb*lb) + la*la/(lc*lc)); - - ndstr.push_back("{/Symbol G}"); - // G-Y - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("Y"); - - // Y-T - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 1.; qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("T"); - - // T-Z - qtmp = new double [3]; - qtmp[0] = 1.; qtmp[1] = qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("Z"); - - // Z-G - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - // G-X - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.; qtmp[1] = qtmp[2] = eta; - qe.push_back(qtmp); - - ndstr.push_back("X"); - - // X-A1 - qtmp = new double [3]; - qtmp[0] = 0.; qtmp[1] = qtmp[2] = eta; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = 0.5-xi; qtmp[2] = 1.-xi; - qe.push_back(qtmp); - - ndstr.push_back("A_1"); - - // A1-Y - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = 0.5-xi; qtmp[2] = 1.-xi; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("Y/X"); - - // X-A - qtmp = new double [3]; - qtmp[0] = 0.; qtmp[1] = qtmp[2] = eta; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = 0.5+xi; qtmp[2] = xi; - qe.push_back(qtmp); - - ndstr.push_back("A"); - - // A-Z - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = 0.5+xi; qtmp[2] = xi; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("Z/L"); - - // L-G - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - } else if (flag > 0.){ // ORCF1 - - const double xi = 0.25 * (1. + la*la/(lb*lb) - la*la/(lc*lc)); - const double eta = 0.25 * (1. + la*la/(lb*lb) + la*la/(lc*lc)); - - ndstr.push_back("{/Symbol G}"); - // G-Y - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("Y"); - - // Y-T - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 1.; qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("T"); - - // T-Z - qtmp = new double [3]; - qtmp[0] = 1.; qtmp[1] = qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("Z"); - - // Z-G - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - // G-X - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.; qtmp[1] = qtmp[2] = eta; - qe.push_back(qtmp); - - ndstr.push_back("X"); - - // X-A1 - qtmp = new double [3]; - qtmp[0] = 0.; qtmp[1] = qtmp[2] = eta; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = 0.5-xi; qtmp[2] = 1.-xi; - qe.push_back(qtmp); - - ndstr.push_back("A_1"); - - // A1-Y - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = 0.5-xi; qtmp[2] = 1.-xi; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("Y/T"); - - // T-X1 - qtmp = new double [3]; - qtmp[0] = 1.; qtmp[1] = qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 1.; qtmp[1] = qtmp[2] = 1.-eta; - qe.push_back(qtmp); - - ndstr.push_back("X_1/X"); - - // X-A - qtmp = new double [3]; - qtmp[0] = 0.; qtmp[1] = qtmp[2] = eta; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = 0.5+xi; qtmp[2] = xi; - qe.push_back(qtmp); - - ndstr.push_back("A"); - - // A-Z - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = 0.5+xi; qtmp[2] = xi; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("Z/L"); - - // L-G - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - } else { // ORCF2 - - const double eta = 0.25 * (1. + la*la/(lb*lb) - la*la/(lc*lc)); - const double phi = 0.25 * (1. + lc*lc/(lb*lb) - lc*lc/(la*la)); - const double del = 0.25 * (1. + lb*lb/(la*la) - lb*lb/(lc*lc)); - - ndstr.push_back("{/Symbol G}"); - // G-Y - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("Y"); - - // Y-C - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[2] = 0.5-eta; qtmp[1] = 1.-eta; - qe.push_back(qtmp); - - ndstr.push_back("C"); - - // C-D - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[2] = 0.5-eta; qtmp[1] = 1.-eta; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5-del; qtmp[2] = 0.5; qtmp[1] = 1.-del; - qe.push_back(qtmp); - - ndstr.push_back("D"); - - // D-X - qtmp = new double [3]; - qtmp[0] = 0.5-del; qtmp[2] = 0.5; qtmp[1] = 1.-del; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("X"); - - // X-G - qtmp = new double [3]; - qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - // G-Z - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("Z"); - - // Z-D1 - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5+del; qtmp[1] = 0.5; qtmp[2] = del; - qe.push_back(qtmp); - - ndstr.push_back("D_1"); - - // D1-H - qtmp = new double [3]; - qtmp[0] = 0.5+del; qtmp[1] = 0.5; qtmp[2] = del; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 1.-phi; qtmp[1] = 0.5-phi; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("H"); - - // H-C - qtmp = new double [3]; - qtmp[0] = 1.-phi; qtmp[1] = 0.5-phi; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = 0.5-eta; qtmp[2] = 1.-eta; - qe.push_back(qtmp); - - ndstr.push_back("C/C_1"); - - // C1-Z - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = 0.5+eta; qtmp[2] = eta; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("Z/X"); - - // X-H1 - qtmp = new double [3]; - qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = phi; qtmp[1] = 0.5+phi; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("H_1/H"); - - // H-Y - qtmp = new double [3]; - qtmp[0] = 1.-phi; qtmp[1] = 0.5-phi; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("Y/L"); - - // L-G - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - } - - } else if (symbol[0] == 'C'){ // ORCC - - const double xi = 0.25 * (1. + la*la/(lb*lb)); - - ndstr.push_back("{/Symbol G}"); - // G-X - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = xi; qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("X"); - - // X-S - qtmp = new double [3]; - qtmp[0] = qtmp[1] = xi; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("S"); - - // S-R - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("R"); - - // R-A - qtmp = new double [3]; - qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = xi; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("A"); - - // A-Z - qtmp = new double [3]; - qtmp[0] = qtmp[1] = xi; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("Z"); - - // Z-G - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - // G-Y - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = -0.5; qtmp[1] = 0.5; qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("Y"); - - // Y-X1 - qtmp = new double [3]; - qtmp[0] = -0.5; qtmp[1] = 0.5; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = -xi; qtmp[1] = 1.-xi; qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("X_1"); - - // X1-A1 - qtmp = new double [3]; - qtmp[0] = -xi; qtmp[1] = 1.-xi; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = -xi; qtmp[1] = 1.-xi; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("A_1"); - - // A1-T - qtmp = new double [3]; - qtmp[0] = -xi; qtmp[1] = 1.-xi; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = -0.5; qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("T"); - - // T-Y - qtmp = new double [3]; - qtmp[0] = -0.5; qtmp[1] = qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = -0.5; qtmp[1] = 0.5; qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("Y/Z"); - - // Z-T - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = -0.5; qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("T"); - - } else { // ORCI - - const double xi = 0.25 * (1. + la*la/(lc*lc)); - const double eta = 0.25 * (1. + lb*lb/(lc*lc)); - const double del = (lb*lb-la*la)/(4.*lc*lc); - const double miu = (lb*lb+la*la)/(4.*lc*lc); - - ndstr.push_back("{/Symbol G}"); - // G-X - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = -xi; qtmp[1] = qtmp[2] = xi; - qe.push_back(qtmp); - - ndstr.push_back("X"); - - // X-L - qtmp = new double [3]; - qtmp[0] = -xi; qtmp[1] = qtmp[2] = xi; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = -miu; qtmp[1] = miu; qtmp[2] = 0.5-del; - qe.push_back(qtmp); - - ndstr.push_back("L"); - - // L-T - qtmp = new double [3]; - qtmp[0] = -miu; qtmp[1] = miu; qtmp[2] = 0.5-del; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("T"); - - // T-W - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.25; - qe.push_back(qtmp); - - ndstr.push_back("W"); - - // W-R - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.25; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("R"); - - // R-X1 - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = xi; qtmp[1] = 1.-xi; qtmp[2] = -xi; - qe.push_back(qtmp); - - ndstr.push_back("X_1"); - - // X1-Z - qtmp = new double [3]; - qtmp[0] = xi; qtmp[1] = 1.-xi; qtmp[2] = -xi; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = -0.5; - qe.push_back(qtmp); - - ndstr.push_back("Z"); - - // Z-G - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = -0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - // G-Y - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = eta; qtmp[1] = -eta; - qe.push_back(qtmp); - - ndstr.push_back("Y"); - - // Y-S - qtmp = new double [3]; - qtmp[0] = qtmp[2] = eta; qtmp[1] = -eta; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("S"); - - // S-W - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.25; - qe.push_back(qtmp); - - ndstr.push_back("W/L_1"); - - // L1-Y - qtmp = new double [3]; - qtmp[0] = miu; qtmp[1] = -miu; qtmp[2] = 0.5+del; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = eta; qtmp[1] = -eta; - qe.push_back(qtmp); - - ndstr.push_back("Y/Y_1"); - - // Y1-Z - qtmp = new double [3]; - qtmp[0] = 1.-eta; qtmp[1] = eta; qtmp[2] = -eta; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = -0.5; - qe.push_back(qtmp); - - ndstr.push_back("Z"); - } - - } else if (spgnum >= 75 && spgnum <= 142){ // Tetragonal - - if (symbol[0] == 'P'){ // TET - - ndstr.push_back("{/Symbol G}"); - // G-X - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("X"); - - // X-M - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("M"); - - // M-G - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - // G-Z - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("Z"); - - // Z-R - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("R"); - - // R-A - qtmp = new double [3]; - qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("A"); - - // A-Z - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("Z/X"); - - // X-R - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("R/M"); - - // M-A - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("A"); - - } else { // BCT - if (la > lc){ // BCT1 - const double eta = 0.25 * (1. + lc*lc/(la*la)); - - ndstr.push_back("{/Symbol G}"); - // G-X - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("X"); - - // X-M - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = -0.5; qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("M"); - - // M-G - qtmp = new double [3]; - qtmp[0] = -0.5; qtmp[1] = qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - // G-Z - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = eta; qtmp[2] = -eta; - qe.push_back(qtmp); - - ndstr.push_back("Z"); - - // Z-P - qtmp = new double [3]; - qtmp[0] = qtmp[1] = eta; qtmp[2] = -eta; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.25; - qe.push_back(qtmp); - - ndstr.push_back("P"); - - // P-N - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.25; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("N"); - - // N-Z1 - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = -eta; qtmp[1] = 1.-eta; qtmp[2] = eta; - qe.push_back(qtmp); - - ndstr.push_back("Z_1"); - - // Z1-M - qtmp = new double [3]; - qtmp[0] = -eta; qtmp[1] = 1.-eta; qtmp[2] = eta; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = -0.5; qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("M"); - - // X-P - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.25; - qe.push_back(qtmp); - - ndstr.push_back("P"); - - } else { // BCT2 - - const double eta = 0.25 * (1. + la*la/(lc*lc)); - const double xi = la*la/(2.*lc*lc); - - ndstr.push_back("{/Symbol G}"); - // G-X - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("X"); - - // X-Y - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = -xi; qtmp[1] = xi; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("Y"); - - // Y-Sigma - qtmp = new double [3]; - qtmp[0] = -xi; qtmp[1] = xi; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = -eta; qtmp[1] = qtmp[2] = eta; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol S}"); - - // Sigma-G - qtmp = new double [3]; - qtmp[0] = -eta; qtmp[1] = qtmp[2] = eta; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - // G-Z - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = -0.5; - qe.push_back(qtmp); - - ndstr.push_back("Z"); - - // Z-Sigma_1 - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = -0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = eta; qtmp[1] = 1.-eta; qtmp[2] = -eta; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol S}_1"); - - // Sigma_1-N - qtmp = new double [3]; - qtmp[0] = eta; qtmp[1] = 1.-eta; qtmp[2] = -eta; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("N"); - - // N-P - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = qtmp[1] = 0.25; - qe.push_back(qtmp); - - ndstr.push_back("P"); - - // P-Y1 - qtmp = new double [3]; - qtmp[0] = qtmp[2] = qtmp[1] = 0.25; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = -xi; - qe.push_back(qtmp); - - ndstr.push_back("Y_1"); - - // Y1-Z - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = -xi; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = -0.5; - qe.push_back(qtmp); - - ndstr.push_back("Z"); - - // X-P - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = qtmp[1] = 0.25; - qe.push_back(qtmp); - - ndstr.push_back("P"); - } - } - } else if (spgnum >= 143 && spgnum <= 167){ // Trigonal - if (cosg > 0.){ // RHL1 - - const double eta = (1.+4.*cosa)/(2.+4.*cosa); - const double niu = 0.75 - 0.5*eta; - - ndstr.push_back("{/Symbol G}"); - // G-L - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("L"); - - // L-B1 - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = 1.-eta; qtmp[2] = eta - 1.; - qe.push_back(qtmp); - - ndstr.push_back("B_1/B"); - - // B-Z - qtmp = new double [3]; - qtmp[0] = eta; qtmp[1] = 0.5; qtmp[2] = 1.-eta; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("Z"); - - // Z-G - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - // G-X - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = niu; qtmp[1] = 0.; qtmp[2] = -niu; - qe.push_back(qtmp); - - ndstr.push_back("X/Q"); - - // Q-F - qtmp = new double [3]; - qtmp[0] = 1.-niu; qtmp[1] = niu; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("F"); - - // F-P1 - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 1.-niu; qtmp[2] = 1.-eta; - qe.push_back(qtmp); - - ndstr.push_back("P_1"); - - // P1-Z - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 1.-niu; qtmp[2] = 1.-eta; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("Z/L"); - - // L-P - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = eta; qtmp[1] = qtmp[2] = niu; - qe.push_back(qtmp); - - ndstr.push_back("P"); - - } else { // RHL2 - const double eta = 0.5*(1.+cosa)/(1.-cosa); - const double niu = 0.75 - 0.5*eta; - - ndstr.push_back("{/Symbol G}"); - // G-P - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 1.-niu; qtmp[1] = -niu; - qe.push_back(qtmp); - - ndstr.push_back("P"); - - // P-Z - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 1.-niu; qtmp[1] = -niu; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = -0.5; - qe.push_back(qtmp); - - ndstr.push_back("Z"); - - // Z-Q - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = -0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = eta; - qe.push_back(qtmp); - - ndstr.push_back("Q"); - - // Q-G - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = eta; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - // G-F - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = -0.5; qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("F"); - - // F-P1 - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = -0.5; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = niu; qtmp[1] = qtmp[2] = niu - 1.; - qe.push_back(qtmp); - - ndstr.push_back("P_1"); - - // P1-Q1 - qtmp = new double [3]; - qtmp[0] = niu; qtmp[1] = qtmp[2] = niu - 1.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 1.-eta; qtmp[1] = qtmp[2] = -eta; - qe.push_back(qtmp); - - ndstr.push_back("Q_1"); - - // Q1-L - qtmp = new double [3]; - qtmp[0] = 1.-eta; qtmp[1] = qtmp[2] = -eta; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("L"); - - // L-Z - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = -0.5; - qe.push_back(qtmp); - - ndstr.push_back("Z"); - } - - } else if (spgnum >= 168 && spgnum <= 194){ // Hexagonal - - ndstr.push_back("{/Symbol G}"); - // G-M - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("M"); - - // M-K - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 1./3.; qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("K"); - - // K-G - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 1./3.; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - // G-A - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("A"); - - // A-L - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("L"); - - // L-H - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 1./3.; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("H"); - - // H-A - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 1./3.; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("A/L"); - - // L-M - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("M/K"); - - // K-H - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 1./3.; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 1./3.; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("H"); - - } else if (spgnum >= 195 && spgnum <= 230){ // Cubic - - if (symbol[0] == 'P'){ // CUB - - ndstr.push_back("{/Symbol G}"); - // G-X - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("X"); - - // X-M - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("M"); - - // M-G - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - // G-R - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("R"); - - // R-X - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("X/M"); - - // M-R - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("R"); - - } else if (symbol[0] == 'F'){ // FCC - - ndstr.push_back("{/Symbol G}"); - // G-X - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("X"); - - // X-W - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = 0.25; qtmp[2] = 0.75; - qe.push_back(qtmp); - - ndstr.push_back("W"); - - // W-K - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = 0.25; qtmp[2] = 0.75; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.375; qtmp[2] = 0.75; - qe.push_back(qtmp); - - ndstr.push_back("K"); - - // K-G - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.375; qtmp[2] = 0.75; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - // G-L - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("L"); - - // L-U - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.625; qtmp[1] = 0.25; qtmp[2] = 0.625; - qe.push_back(qtmp); - - ndstr.push_back("U"); - - // U-W - qtmp = new double [3]; - qtmp[0] = 0.625; qtmp[1] = 0.25; qtmp[2] = 0.625; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = 0.25; qtmp[2] = 0.75; - qe.push_back(qtmp); - - ndstr.push_back("W"); - - // W-L - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = 0.25; qtmp[2] = 0.75; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("L"); - - // L-K - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.375; qtmp[2] = 0.75; - qe.push_back(qtmp); - - ndstr.push_back("K/U"); - - // U-X - qtmp = new double [3]; - qtmp[0] = 0.625; qtmp[1] = 0.25; qtmp[2] = 0.625; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = 0.5; qtmp[1] = 0.; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("X"); - - } else { // BCC - - ndstr.push_back("{/Symbol G}"); - // G-H - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = -0.5; - qe.push_back(qtmp); - - ndstr.push_back("H"); - - // H-N - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = -0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("N"); - - // N-G - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qe.push_back(qtmp); - - ndstr.push_back("{/Symbol G}"); - - // G-P - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.25; - qe.push_back(qtmp); - - ndstr.push_back("P"); - - // P-H - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.25; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[2] = 0.5; qtmp[1] = -0.5; - qe.push_back(qtmp); - - ndstr.push_back("H/P"); - - // P-N - qtmp = new double [3]; - qtmp[0] = qtmp[1] = qtmp[2] = 0.25; - qs.push_back(qtmp); - - qtmp = new double [3]; - qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; - qe.push_back(qtmp); - - ndstr.push_back("N"); - - } - - } else { - printf("\nSorry, failed to identify the crystal system, please use the manual mode.\n"); - } - - // to determine the number of points along each line, with a step size of 0.05 - const double qs_inv = 1./QSTEP; - int nbin = qs.size(); - if (nbin > 0) printf("\nPhonon dispersion will be evaluated along lines:\n\t%s", ndstr[0].c_str()); - for (int is = 0; is < nbin; ++is){ - double *qstr = qs[is]; - double *qend = qe[is]; - double ql = 0.; - for (int i = 0; i < 3; ++i) ql += (qend[i] - qstr[i])*(qend[i] - qstr[i]); - int nqpt = MAX(int(sqrt(ql) * qs_inv + 0.5), 2); - nqbin.push_back(nqpt); - - printf("-%s", ndstr[is+1].c_str()); - } - if (nbin > 0) printf("\n"); - } + } else { + kPath *kp = new kPath(dynmat, qnodes); + kp->show_info(); + kp->kpath(); + kp->show_path(); + delete kp; + } #endif - FILE *fp = fopen(fname, "w"); - fprintf(fp,"# q qr freq\n"); - fprintf(fp,"# 2pi/L 2pi/L %s\n", dynmat->funit); - - double qr = 0., dq, q[3], qinc[3]; - int nbin = qs.size(); - for (int is = 0; is < nbin; ++is){ - double *qstr = qs[is]; - double *qend = qe[is]; - int nbin = nqbin[is]; - for (int i = 0; i < 3; ++i) qinc[i] = (qend[i]-qstr[i])/double(nbin-1); - dq = sqrt(qinc[0]*qinc[0]+qinc[1]*qinc[1]+qinc[2]*qinc[2]); - - nodes.push_back(qr); - for (int i = 0; i < 3; ++i) q[i] = qstr[i]; - for (int ii = 0; ii < nbin; ++ii){ - double wii = 1.; - dynmat->getDMq(q, &wii); - if (wii > 0.){ - dynmat->geteigen(egvs, 0); - fprintf(fp,"%lg %lg %lg %lg ", q[0], q[1], q[2], qr); - for (int i = 0; i < ndim; ++i) fprintf(fp," %lg", egvs[i]); - } - fprintf(fp,"\n"); - - for (int i = 0; i < 3; ++i) q[i] += qinc[i]; - qr += dq; - } - qr -= dq; - delete []qstr; - delete []qend; - } - qs.clear(); qe.clear(); - if (qr > 0.) nodes.push_back(qr); - fclose(fp); - delete []egvs; - - // write the gnuplot script which helps to visualize the result - int nnd = nodes.size(); - if (nnd > 1){ - const char qmk = char(34); // " - fp = fopen("pdisp.gnuplot", "w"); - fprintf(fp,"set term post enha colo 20\nset out %cpdisp.eps%c\n\n", qmk, qmk); - fprintf(fp,"set xlabel %cq%c\n", qmk, qmk); - fprintf(fp,"set ylabel %cfrequency (THz)%c\n\n", qmk, qmk); - fprintf(fp,"set xrange [0:%lg]\nset yrange [0:*]\n\n", nodes[nnd-1]); - fprintf(fp,"set grid xtics\n"); - fprintf(fp,"# {/Symbol G} will give you letter gamma in the label\nset xtics ("); - for (int i = 0; i < nnd-1; ++i) fprintf(fp,"%c%s%c %lg, ", qmk, ndstr[i].c_str(), qmk, nodes[i]); - fprintf(fp, "%c%s%c %lg)\n\n", qmk, ndstr[nnd-1].c_str(), qmk, nodes[nnd-1]); - fprintf(fp, "unset key\n\n"); - fprintf(fp, "plot %c%s%c u 4:5 w l lt 1", qmk, fname, qmk); - for (int i = 1; i < ndim; ++i) fprintf(fp,",\\\n%c%c u 4:%d w l lt 1", qmk, qmk, i+5); - fclose(fp); - - printf("\nPhonon dispersion data are written to: %s, you can visualize the results\n", fname); - printf("by invoking: `gnuplot pdisp.gnuplot; gv pdisp.eps`\n"); - } - for (int ii = 0; ii < 80; ++ii) printf("="); - printf("\n"); - - delete []fname; - nodes.clear(); - ndstr.clear(); - + FILE *fp = fopen(fname, "w"); + fprintf(fp,"# q qr freq\n"); + fprintf(fp,"# 2pi/L 2pi/L %s\n", dynmat->funit); + + double qr = 0., dq, q[3], qinc[3]; + int nbin = qnodes->qs.size(); + qnodes->nodes.clear(); + for (int is = 0; is < nbin; ++is){ + double *qstr = qnodes->qs[is]; + double *qend = qnodes->qe[is]; + int nbin = qnodes->nqbin[is]; + for (int i = 0; i < 3; ++i) qinc[i] = (qend[i]-qstr[i])/double(nbin-1); + dq = sqrt(qinc[0]*qinc[0]+qinc[1]*qinc[1]+qinc[2]*qinc[2]); + + qnodes->nodes.push_back(qr); + for (int i = 0; i < 3; ++i) q[i] = qstr[i]; + for (int ii = 0; ii < nbin; ++ii){ + double wii = 1.; + dynmat->getDMq(q, &wii); + if (wii > 0.){ + dynmat->geteigen(egvs, 0); + fprintf(fp,"%lg %lg %lg %lg ", q[0], q[1], q[2], qr); + for (int i = 0; i < ndim; ++i) fprintf(fp," %lg", egvs[i]); + } + fprintf(fp,"\n"); + + for (int i = 0; i < 3; ++i) q[i] += qinc[i]; + qr += dq; + } + qr -= dq; + delete []qstr; + delete []qend; + } + if (qr > 0.) qnodes->nodes.push_back(qr); + fclose(fp); + delete []egvs; + + // write the gnuplot script which helps to visualize the result + int nnd = qnodes->nodes.size(); + if (nnd > 1){ + const char qmk = char(34); // " + fp = fopen("pdisp.gnuplot", "w"); + fprintf(fp,"set term post enha colo 20\nset out %cpdisp.eps%c\n\n", qmk, qmk); + fprintf(fp,"set xlabel %cq%c\n", qmk, qmk); + fprintf(fp,"set ylabel %cfrequency (THz)%c\n\n", qmk, qmk); + fprintf(fp,"set xrange [0:%lg]\nset yrange [0:*]\n\n", qnodes->nodes[nnd-1]); + fprintf(fp,"set grid xtics\n"); + fprintf(fp,"# {/Symbol G} will give you letter gamma in the label\nset xtics ("); + for (int i = 0; i < nnd-1; ++i) fprintf(fp,"%c%s%c %lg, ", qmk, qnodes->ndstr[i].c_str(), qmk, qnodes->nodes[i]); + fprintf(fp, "%c%s%c %lg)\n\n", qmk, qnodes->ndstr[nnd-1].c_str(), qmk, qnodes->nodes[nnd-1]); + fprintf(fp, "unset key\n\n"); + fprintf(fp, "plot %c%s%c u 4:5 w l lt 1", qmk, fname, qmk); + for (int i = 1; i < ndim; ++i) fprintf(fp,",\\\n%c%c u 4:%d w l lt 1", qmk, qmk, i+5); + fclose(fp); + + printf("\nPhonon dispersion data are written to: %s, you can visualize the results\n", fname); + printf("by invoking: `gnuplot pdisp.gnuplot; gv pdisp.eps`\n"); + } + for (int ii = 0; ii < 80; ++ii) printf("="); printf("\n"); + + delete []fname; + delete qnodes; + return; } + +/*----------------------------------------------------------------------------*/ diff --git a/tools/phonon/dynmat.cpp b/tools/phonon/dynmat.cpp index 36dcc97aba..a6c4105547 100644 --- a/tools/phonon/dynmat.cpp +++ b/tools/phonon/dynmat.cpp @@ -3,176 +3,205 @@ #include "version.h" #include "global.h" -extern "C" void zheevd_(char *, char *, long int *, doublecomplex *, - long int *, double *, doublecomplex *, - long int *, double *, long int *, long int *, - long int *, long int *); - -// to initialize the class +/* ---------------------------------------------------------------------------- + * Class DynMat stores the Dynamic Matrix read from the binary file from + * fix-phonon and incorporates some operations w.r.t the DM. + * ---------------------------------------------------------------------------- */ DynMat::DynMat(int narg, char **arg) { - attyp = NULL; - memory = NULL; - M_inv_sqrt = NULL; - interpolate = NULL; - DM_q = DM_all = NULL; - binfile = funit = dmfile = NULL; + attyp = NULL; + memory = NULL; + M_inv_sqrt = NULL; + interpolate = NULL; + DM_q = DM_all = NULL; + binfile = funit = dmfile = NULL; - attyp = NULL; - basis = NULL; - flag_reset_gamma = flag_skip = 0; + attyp = NULL; + basis = NULL; + flag_reset_gamma = flag_skip = 0; - // analyze the command line options - int iarg = 1; - while (narg > iarg){ - if (strcmp(arg[iarg], "-s") == 0){ - flag_reset_gamma = flag_skip = 1; - - } else if (strcmp(arg[iarg], "-r") == 0){ - flag_reset_gamma = 1; - - } else if (strcmp(arg[iarg], "-h") == 0){ - help(); - - } else { - if (binfile) delete []binfile; - int n = strlen(arg[iarg]) + 1; - binfile = new char[n]; - strcpy(binfile, arg[iarg]); - } - - iarg++; - } - - ShowVersion(); - // get the binary file name from user input if not found in command line - char str[MAXLINE]; - if (binfile == NULL) { - char *ptr = NULL; - printf("\n"); - do { - printf("Please input the binary file name from fix_phonon: "); - fgets(str,MAXLINE,stdin); - ptr = strtok(str, " \n\t\r\f"); - } while (ptr == NULL); - - int n = strlen(ptr) + 1; - binfile = new char[n]; - strcpy(binfile, ptr); - } - - // open the binary file - FILE *fp = fopen(binfile, "rb"); - if (fp == NULL) { - printf("\nFile %s not found! Programe terminated.\n", binfile); - help(); - } - - // read header info from the binary file - if ( fread(&sysdim, sizeof(int), 1, fp) != 1) {printf("\nError while reading sysdim from file: %s\n", binfile); fclose(fp); exit(2);} - if ( fread(&nx, sizeof(int), 1, fp) != 1) {printf("\nError while reading nx from file: %s\n", binfile); fclose(fp); exit(2);} - if ( fread(&ny, sizeof(int), 1, fp) != 1) {printf("\nError while reading ny from file: %s\n", binfile); fclose(fp); exit(2);} - if ( fread(&nz, sizeof(int), 1, fp) != 1) {printf("\nError while reading nz from file: %s\n", binfile); fclose(fp); exit(2);} - if ( fread(&nucell, sizeof(int), 1, fp) != 1) {printf("\nError while reading nucell from file: %s\n", binfile); fclose(fp); exit(2);} - if ( fread(&boltz, sizeof(double), 1, fp) != 1) {printf("\nError while reading boltz from file: %s\n", binfile); fclose(fp); exit(2);} - - fftdim = sysdim*nucell; fftdim2 = fftdim*fftdim; - npt = nx*ny*nz; - - // display info related to the read file - printf("\n"); for (int i = 0; i < 80; ++i) printf("="); printf("\n"); - printf("Dynamical matrix is read from file: %s\n", binfile); - printf("The system size in three dimension: %d x %d x %d\n", nx, ny, nz); - printf("Number of atoms per unit cell : %d\n", nucell); - printf("System dimension : %d\n", sysdim); - printf("Boltzmann constant in used units : %g\n", boltz); - for (int i = 0; i < 80; ++i) printf("="); - printf("\n"); - if (sysdim < 1||sysdim > 3||nx < 1||ny < 1||nz < 1||nucell < 1){ - printf("Wrong values read from header of file: %s, please check the binary file!\n", binfile); - fclose(fp); exit(3); - } - - funit = new char[4]; - strcpy(funit, "THz"); - if (boltz == 1.){eml2f = 1.; delete funit; funit = new char[27]; strcpy(funit,"sqrt(epsilon/(m.sigma^2))");} - else if (boltz == 0.0019872067) eml2f = 3.256576161; - else if (boltz == 8.617343e-5) eml2f = 15.63312493; - else if (boltz == 1.3806504e-23) eml2f = 1.; - else if (boltz == 1.3806504e-16) eml2f = 1.591549431e-14; - else { - printf("WARNING: Because of float precision, I cannot get the factor to convert sqrt(E/ML^2)\n"); - printf("into THz, instead, I set it to be 1; you should check the unit used by LAMMPS.\n"); - eml2f = 1.; - } - - // now to allocate memory for DM - memory = new Memory(); - memory->create(DM_all, npt, fftdim2, "DynMat:DM_all"); - memory->create(DM_q, fftdim,fftdim,"DynMat:DM_q"); - - // read all dynamical matrix info into DM_all - if ( fread(DM_all[0], sizeof(doublecomplex), npt*fftdim2, fp) != size_t(npt*fftdim2)){ - printf("\nError while reading the DM from file: %s\n", binfile); - fclose(fp); - exit(1); - } - - // now try to read unit cell info from the binary file - memory->create(basis, nucell, sysdim, "DynMat:basis"); - memory->create(attyp, nucell, "DynMat:attyp"); - memory->create(M_inv_sqrt, nucell, "DynMat:M_inv_sqrt"); + // analyze the command line options + int iarg = 1; + while (narg > iarg){ + if (strcmp(arg[iarg], "-s") == 0){ + flag_reset_gamma = flag_skip = 1; - if ( (int) fread(&Tmeasure, sizeof(double), 1, fp) != 1 ){printf("\nError while reading temperature from file: %s\n", binfile); fclose(fp); exit(3);} - if ( (int) fread(&basevec[0], sizeof(double), 9, fp) != 9 ){printf("\nError while reading lattice info from file: %s\n", binfile); fclose(fp); exit(3);} - if ( (int) fread(basis[0], sizeof(double), fftdim, fp) != fftdim){printf("\nError while reading basis info from file: %s\n", binfile); fclose(fp); exit(3);} - if ( (int) fread(&attyp[0], sizeof(int), nucell, fp) != nucell){printf("\nError while reading atom types from file: %s\n", binfile); fclose(fp); exit(3);} - if ( (int) fread(&M_inv_sqrt[0], sizeof(double), nucell, fp) != nucell){printf("\nError while reading atomic masses from file: %s\n", binfile); fclose(fp); exit(3);} - fclose(fp); + } else if (strcmp(arg[iarg], "-r") == 0){ + flag_reset_gamma = 1; + + } else if (strcmp(arg[iarg], "-h") == 0){ + help(); + + } else { + if (binfile) delete []binfile; + int n = strlen(arg[iarg]) + 1; + binfile = new char[n]; + strcpy(binfile, arg[iarg]); + } + + iarg++; + } + + ShowVersion(); + // get the binary file name from user input if not found in command line + char str[MAXLINE]; + if (binfile == NULL) { + char *ptr = NULL; + printf("\n"); + do { + printf("Please input the binary file name from fix_phonon: "); + fgets(str,MAXLINE,stdin); + ptr = strtok(str, " \n\t\r\f"); + } while (ptr == NULL); + + int n = strlen(ptr) + 1; + binfile = new char[n]; + strcpy(binfile, ptr); + } - car2dir(); - real2rec(); + // open the binary file + FILE *fp = fopen(binfile, "rb"); + if (fp == NULL) { + printf("\nFile %s not found! Programe terminated.\n", binfile); + help(); + } - // initialize interpolation - interpolate = new Interpolate(nx,ny,nz,fftdim2,DM_all); - if (flag_reset_gamma) interpolate->reset_gamma(); + // read header info from the binary file + if (fread(&sysdim, sizeof(int), 1, fp) != 1){ + printf("\nError while reading sysdim from file: %s\n", binfile); + fclose(fp); + exit(2); + } + if (fread(&nx, sizeof(int), 1, fp) != 1){ + printf("\nError while reading nx from file: %s\n", binfile); + fclose(fp); + exit(2); + } + if (fread(&ny, sizeof(int), 1, fp) != 1){ + printf("\nError while reading ny from file: %s\n", binfile); + fclose(fp); + exit(2); + } + if (fread(&nz, sizeof(int), 1, fp) != 1){ + printf("\nError while reading nz from file: %s\n", binfile); + fclose(fp); + exit(2); + } + if (fread(&nucell, sizeof(int), 1, fp) != 1){ + printf("\nError while reading nucell from file: %s\n", binfile); + fclose(fp); + exit(2); + } + if (fread(&boltz, sizeof(double), 1, fp) != 1){ + printf("\nError while reading boltz from file: %s\n", binfile); + fclose(fp); + exit(2); + } - // Enforcing Austic Sum Rule - EnforceASR(); + fftdim = sysdim * nucell; + fftdim2 = fftdim * fftdim; + npt = nx * ny * nz; - // get the dynamical matrix from force constant matrix: D = 1/M x Phi - for (int idq = 0; idq < npt; ++idq){ - int ndim =0; - for (int idim = 0; idim < fftdim; ++idim) - for (int jdim = 0; jdim < fftdim; ++jdim){ - double inv_mass = M_inv_sqrt[idim/sysdim]*M_inv_sqrt[jdim/sysdim]; - DM_all[idq][ndim].r *= inv_mass; - DM_all[idq][ndim].i *= inv_mass; - ndim++; - } - } + // display info related to the read file + ShowInfo(); + if (sysdim < 1||sysdim > 3||nx < 1||ny < 1||nz < 1||nucell < 1){ + printf("Wrong values read from header of file: %s, please check the binary file!\n", binfile); + fclose(fp); exit(3); + } + Define_Conversion_Factor(); - // ask for the interpolation method - interpolate->set_method(); + // now to allocate memory for DM + memory = new Memory(); + memory->create(DM_all, npt, fftdim2, "DynMat:DM_all"); + memory->create(DM_q, fftdim,fftdim,"DynMat:DM_q"); + + // read all dynamical matrix info into DM_all + if (fread(DM_all[0], sizeof(doublecomplex), npt*fftdim2, fp) != size_t(npt*fftdim2)){ + printf("\nError while reading the DM from file: %s\n", binfile); + fclose(fp); + exit(1); + } - return; + // now try to read unit cell info from the binary file + memory->create(basis, nucell, sysdim, "DynMat:basis"); + memory->create(attyp, nucell, "DynMat:attyp"); + memory->create(M_inv_sqrt, nucell, "DynMat:M_inv_sqrt"); + + if (fread(&Tmeasure, sizeof(double), 1, fp) != 1){ + printf("\nError while reading temperature from file: %s\n", binfile); + fclose(fp); + exit(3); + } + if (fread(&basevec[0], sizeof(double), 9, fp) != 9){ + printf("\nError while reading lattice info from file: %s\n", binfile); + fclose(fp); + exit(3); + } + if (fread(basis[0], sizeof(double), fftdim, fp) != fftdim){ + printf("\nError while reading basis info from file: %s\n", binfile); + fclose(fp); + exit(3); + } + if (fread(&attyp[0], sizeof(int), nucell, fp) != nucell){ + printf("\nError while reading atom types from file: %s\n", binfile); + fclose(fp); + exit(3); + } + if (fread(&M_inv_sqrt[0], sizeof(double), nucell, fp) != nucell){ + printf("\nError while reading atomic masses from file: %s\n", binfile); + fclose(fp); + exit(3); + } + fclose(fp); + + car2dir(); + real2rec(); + + // initialize interpolation + interpolate = new Interpolate(nx,ny,nz,fftdim2,DM_all); + if (flag_reset_gamma) interpolate->reset_gamma(); + + // Enforcing Austic Sum Rule + EnforceASR(); + + // get the dynamical matrix from force constant matrix: D = 1/M x Phi + for (int idq = 0; idq < npt; ++idq){ + int ndim =0; + for (int idim = 0; idim < fftdim; ++idim) + for (int jdim = 0; jdim < fftdim; ++jdim){ + double inv_mass = M_inv_sqrt[idim/sysdim] * M_inv_sqrt[jdim/sysdim]; + DM_all[idq][ndim].r *= inv_mass; + DM_all[idq][ndim].i *= inv_mass; + ndim++; + } + } + + // ask for the interpolation method + interpolate->set_method(); + + return; } -// to destroy the class + +/* ---------------------------------------------------------------------------- + * Free the memories used. + * ---------------------------------------------------------------------------- */ DynMat::~DynMat() { - // destroy all memory allocated - if (funit) delete []funit; - if (dmfile) delete []dmfile; - if (binfile) delete []binfile; - if (interpolate) delete interpolate; + // destroy all memory allocated + if (funit) delete []funit; + if (dmfile) delete []dmfile; + if (binfile) delete []binfile; + if (interpolate) delete interpolate; + + memory->destroy(DM_q); + memory->destroy(attyp); + memory->destroy(basis); + memory->destroy(DM_all); + memory->destroy(M_inv_sqrt); + delete memory; - memory->destroy(DM_q); - memory->destroy(attyp); - memory->destroy(basis); - memory->destroy(DM_all); - memory->destroy(M_inv_sqrt); - if (memory) delete memory; + return; } /* ---------------------------------------------------------------------------- @@ -180,36 +209,37 @@ DynMat::~DynMat() * ---------------------------------------------------------------------------- */ void DynMat::writeDMq(double *q) { - FILE *fp; - // only ask for file name for the first time - // other calls will append the result to the file. - if (dmfile == NULL){ - char str[MAXLINE], *ptr; - printf("\n"); - while ( 1 ){ - printf("Please input the filename to output the DM at selected q: "); - fgets(str,MAXLINE,stdin); - ptr = strtok(str, " \r\t\n\f"); - if (ptr) break; - } + FILE *fp; + // only ask for file name for the first time + // other calls will append the result to the file. + if (dmfile == NULL){ + char str[MAXLINE], *ptr; + printf("\n"); + while ( 1 ){ + printf("Please input the filename to output the DM at selected q: "); + fgets(str,MAXLINE,stdin); + ptr = strtok(str, " \r\t\n\f"); + if (ptr) break; + } - int n = strlen(ptr) + 1; - dmfile = new char[n]; - strcpy(dmfile, ptr); - fp = fopen(dmfile,"w"); + int n = strlen(ptr) + 1; + dmfile = new char[n]; + strcpy(dmfile, ptr); + fp = fopen(dmfile,"w"); - } else { - fp = fopen(dmfile,"a"); - } - fprintf(fp,"# q = [%lg %lg %lg]\n", q[0], q[1], q[2]); + } else { + fp = fopen(dmfile,"a"); + } + fprintf(fp,"# q = [%lg %lg %lg]\n", q[0], q[1], q[2]); + + for (int i = 0; i < fftdim; ++i){ + for (int j = 0; j < fftdim; ++j) fprintf(fp,"%lg %lg\t", DM_q[i][j].r, DM_q[i][j].i); + fprintf(fp,"\n"); + } + fprintf(fp,"\n"); + fclose(fp); - for (int i = 0; i < fftdim; ++i){ - for (int j = 0; j < fftdim; ++j) fprintf(fp,"%lg %lg\t", DM_q[i][j].r, DM_q[i][j].i); - fprintf(fp,"\n"); - } - fprintf(fp,"\n"); - fclose(fp); -return; + return; } /* ---------------------------------------------------------------------------- @@ -217,14 +247,13 @@ return; * ---------------------------------------------------------------------------- */ void DynMat::writeDMq(double *q, const double qr, FILE *fp) { + fprintf(fp, "%lg %lg %lg %lg ", q[0], q[1], q[2], qr); - fprintf(fp, "%lg %lg %lg %lg ", q[0], q[1], q[2], qr); + for (int i = 0; i < fftdim; ++i) + for (int j = 0; j < fftdim; ++j) fprintf(fp,"%lg %lg\t", DM_q[i][j].r, DM_q[i][j].i); - for (int i = 0; i < fftdim; ++i) - for (int j = 0; j < fftdim; ++j) fprintf(fp,"%lg %lg\t", DM_q[i][j].r, DM_q[i][j].i); - - fprintf(fp,"\n"); -return; + fprintf(fp,"\n"); + return; } /* ---------------------------------------------------------------------------- @@ -234,40 +263,40 @@ return; * ---------------------------------------------------------------------------- */ int DynMat::geteigen(double *egv, int flag) { - char jobz, uplo; - long int n, lda, lwork, lrwork, *iwork, liwork, info; - doublecomplex *work; - double *w = &egv[0], *rwork; + char jobz, uplo; + integer n, lda, lwork, lrwork, *iwork, liwork, info; + doublecomplex *work; + doublereal *w = &egv[0], *rwork; - n = fftdim; - if (flag) jobz = 'V'; - else jobz = 'N'; + n = fftdim; + if (flag) jobz = 'V'; + else jobz = 'N'; - uplo = 'U'; - lwork = (n+2)*n; - lrwork = 1 + (5+n+n)*n; - liwork = 3 + 5*n; - lda = n; + uplo = 'U'; + lwork = (n+2)*n; + lrwork = 1 + (5+n+n)*n; + liwork = 3 + 5*n; + lda = n; - memory->create(work, lwork, "geteigen:work"); - memory->create(rwork, lrwork, "geteigen:rwork"); - memory->create(iwork, liwork, "geteigen:iwork"); + memory->create(work, lwork, "geteigen:work"); + memory->create(rwork, lrwork, "geteigen:rwork"); + memory->create(iwork, liwork, "geteigen:iwork"); - zheevd_(&jobz, &uplo, &n, DM_q[0], &lda, w, work, &lwork, rwork, &lrwork, iwork, &liwork, &info); + zheevd_(&jobz, &uplo, &n, DM_q[0], &lda, w, work, &lwork, rwork, &lrwork, iwork, &liwork, &info); + + // to get w instead of w^2; and convert w into v (THz hopefully) + for (int i = 0; i < n; ++i){ + if (w[i]>= 0.) w[i] = sqrt(w[i]); + else w[i] = -sqrt(-w[i]); - // to get w instead of w^2; and convert w into v (THz hopefully) - for (int i = 0; i < n; ++i){ - if (w[i]>= 0.) w[i] = sqrt(w[i]); - else w[i] = -sqrt(-w[i]); + w[i] *= eml2f; + } - w[i] *= eml2f; - } + memory->destroy(work); + memory->destroy(rwork); + memory->destroy(iwork); - memory->destroy(work); - memory->destroy(rwork); - memory->destroy(iwork); - -return info; + return info; } /* ---------------------------------------------------------------------------- @@ -275,8 +304,9 @@ return info; * ---------------------------------------------------------------------------- */ void DynMat::getDMq(double *q) { - interpolate->execute(q, DM_q[0]); -return; + interpolate->execute(q, DM_q[0]); + + return; } /* ---------------------------------------------------------------------------- @@ -284,10 +314,10 @@ return; * ---------------------------------------------------------------------------- */ void DynMat::getDMq(double *q, double *wt) { - interpolate->execute(q, DM_q[0]); + interpolate->execute(q, DM_q[0]); - if (flag_skip && interpolate->UseGamma ) wt[0] = 0.; -return; + if (flag_skip && interpolate->UseGamma ) wt[0] = 0.; + return; } /* ---------------------------------------------------------------------------- @@ -295,19 +325,19 @@ return; * ---------------------------------------------------------------------------- */ void DynMat::car2dir() { - double mat[9]; - for (int idim = 0; idim < 9; ++idim) mat[idim] = basevec[idim]; - GaussJordan(3, mat); + double mat[9]; + for (int idim = 0; idim < 9; ++idim) mat[idim] = basevec[idim]; + GaussJordan(3, mat); - for (int i = 0; i < nucell; ++i){ - double x[3]; - x[0] = x[1] = x[2] = 0.; - for (int idim = 0; idim < sysdim; idim++) x[idim] = basis[i][idim]; - for (int idim = 0; idim < sysdim; idim++) - basis[i][idim] = x[0]*mat[idim] + x[1]*mat[3+idim] + x[2]*mat[6+idim]; - } + for (int i = 0; i < nucell; ++i){ + double x[3]; + x[0] = x[1] = x[2] = 0.; + for (int idim = 0; idim < sysdim; idim++) x[idim] = basis[i][idim]; + for (int idim = 0; idim < sysdim; idim++) + basis[i][idim] = x[0]*mat[idim] + x[1]*mat[3+idim] + x[2]*mat[6+idim]; + } -return; + return; } /* ---------------------------------------------------------------------------- @@ -315,106 +345,104 @@ return; * ---------------------------------------------------------------------------- */ void DynMat::EnforceASR() { - char str[MAXLINE]; - int nasr = 20; - if (nucell <= 1) nasr = 1; - printf("\n"); for (int i = 0; i < 80; ++i) printf("="); + char str[MAXLINE]; + int nasr = 20; + if (nucell <= 1) nasr = 1; + printf("\n"); for (int i = 0; i < 80; ++i) printf("="); - // compute and display eigenvalues of Phi at gamma before ASR - if (nucell > 100){ - printf("\nYour unit cell is rather large, eigenvalue evaluation takes some time..."); - fflush(stdout); - } + // compute and display eigenvalues of Phi at gamma before ASR + if (nucell > 100){ + printf("\nYour unit cell is rather large, eigenvalue evaluation takes some time..."); + fflush(stdout); + } - double egvs[fftdim]; - for (int i = 0; i < fftdim; ++i) - for (int j = 0; j < fftdim; ++j) DM_q[i][j] = DM_all[0][i*fftdim+j]; - geteigen(egvs, 0); - printf("\nEigenvalues of Phi at gamma before enforcing ASR:\n"); - for (int i = 0; i < fftdim; ++i){ - printf("%lg ", egvs[i]); - if (i%10 == 9) printf("\n"); - if (i == 99){ printf("...... (%d more skipped)\n", fftdim-100); break;} - } - printf("\n\n"); - - // ask for iterations to enforce ASR - printf("Please input the # of iterations to enforce ASR [%d]: ", nasr); - fgets(str,MAXLINE,stdin); - char *ptr = strtok(str," \t\n\r\f"); - if (ptr) nasr = atoi(ptr); - if (nasr < 1){ - for (int i=0; i<80; i++) printf("="); - printf("\n"); - return; - } - - for (int iit = 0; iit < nasr; ++iit){ - // simple ASR; the resultant matrix might not be symmetric - for (int a = 0; a < sysdim; ++a) - for (int b = 0; b < sysdim; ++b){ - for (int k = 0; k < nucell; ++k){ - double sum = 0.; - for (int kp = 0; kp < nucell; ++kp){ - int idx = (k*sysdim+a)*fftdim+kp*sysdim+b; - sum += DM_all[0][idx].r; - } - sum /= double(nucell); - for (int kp = 0; kp < nucell; ++kp){ - int idx = (k*sysdim+a)*fftdim+kp*sysdim+b; - DM_all[0][idx].r -= sum; - } - } - } - - // symmetrize - for (int k = 0; k < nucell; ++k) - for (int kp = k; kp < nucell; ++kp){ - double csum = 0.; + double egvs[fftdim]; + for (int i = 0; i < fftdim; ++i) + for (int j = 0; j < fftdim; ++j) DM_q[i][j] = DM_all[0][i*fftdim+j]; + geteigen(egvs, 0); + printf("\nEigenvalues of Phi at gamma before enforcing ASR:\n"); + for (int i = 0; i < fftdim; ++i){ + printf("%lg ", egvs[i]); + if (i%10 == 9) printf("\n"); + if (i == 99){ printf("...... (%d more skipped)\n", fftdim-100); break;} + } + printf("\n\n"); + + // ask for iterations to enforce ASR + printf("Please input the # of iterations to enforce ASR [%d]: ", nasr); + fgets(str,MAXLINE,stdin); + char *ptr = strtok(str," \t\n\r\f"); + if (ptr) nasr = atoi(ptr); + if (nasr < 1){ + for (int i=0; i<80; i++) printf("="); printf("\n"); + return; + } + + for (int iit = 0; iit < nasr; ++iit){ + // simple ASR; the resultant matrix might not be symmetric for (int a = 0; a < sysdim; ++a) for (int b = 0; b < sysdim; ++b){ - int idx = (k*sysdim+a)*fftdim+kp*sysdim+b; - int jdx = (kp*sysdim+b)*fftdim+k*sysdim+a; - csum = (DM_all[0][idx].r + DM_all[0][jdx].r )*0.5; - DM_all[0][idx].r = DM_all[0][jdx].r = csum; + for (int k = 0; k < nucell; ++k){ + double sum = 0.; + for (int kp = 0; kp < nucell; ++kp){ + int idx = (k*sysdim+a)*fftdim+kp*sysdim+b; + sum += DM_all[0][idx].r; + } + sum /= double(nucell); + for (int kp = 0; kp < nucell; ++kp){ + int idx = (k*sysdim+a)*fftdim+kp*sysdim+b; + DM_all[0][idx].r -= sum; + } + } } - } - } - // symmetric ASR - for (int a = 0; a < sysdim; ++a) - for (int b = 0; b < sysdim; ++b){ - for (int k = 0; k < nucell; ++k){ - double sum = 0.; - for (int kp = 0; kp < nucell; ++kp){ - int idx = (k*sysdim+a)*fftdim+kp*sysdim+b; - sum += DM_all[0][idx].r; - } - sum /= double(nucell-k); + // symmetrize + for (int k = 0; k < nucell; ++k) for (int kp = k; kp < nucell; ++kp){ - int idx = (k*sysdim+a)*fftdim+kp*sysdim+b; - int jdx = (kp*sysdim+b)*fftdim+k*sysdim+a; - DM_all[0][idx].r -= sum; - DM_all[0][jdx].r = DM_all[0][idx].r; + double csum = 0.; + for (int a = 0; a < sysdim; ++a) + for (int b = 0; b < sysdim; ++b){ + int idx = (k*sysdim+a)*fftdim+kp*sysdim+b; + int jdx = (kp*sysdim+b)*fftdim+k*sysdim+a; + csum = (DM_all[0][idx].r + DM_all[0][jdx].r )*0.5; + DM_all[0][idx].r = DM_all[0][jdx].r = csum; + } } - } - } + } - // compute and display eigenvalues of Phi at gamma after ASR - for (int i = 0; i < fftdim; ++i) - for (int j = 0; j < fftdim; ++j) DM_q[i][j] = DM_all[0][i*fftdim+j]; - geteigen(egvs, 0); - printf("Eigenvalues of Phi at gamma after enforcing ASR:\n"); - for (int i = 0; i < fftdim; ++i){ - printf("%lg ", egvs[i]); - if (i%10 == 9) printf("\n"); - if (i == 99){ printf("...... (%d more skipped)", fftdim-100); break;} - } - printf("\n"); - for (int i = 0; i < 80; ++i) printf("="); - printf("\n\n"); - -return; + // symmetric ASR + for (int a = 0; a < sysdim; ++a) + for (int b = 0; b < sysdim; ++b){ + for (int k = 0; k < nucell; ++k){ + double sum = 0.; + for (int kp = 0; kp < nucell; ++kp){ + int idx = (k*sysdim+a)*fftdim+kp*sysdim+b; + sum += DM_all[0][idx].r; + } + sum /= double(nucell-k); + for (int kp = k; kp < nucell; ++kp){ + int idx = (k*sysdim+a)*fftdim+kp*sysdim+b; + int jdx = (kp*sysdim+b)*fftdim+k*sysdim+a; + DM_all[0][idx].r -= sum; + DM_all[0][jdx].r = DM_all[0][idx].r; + } + } + } + + // compute and display eigenvalues of Phi at gamma after ASR + for (int i = 0; i < fftdim; ++i) + for (int j = 0; j < fftdim; ++j) DM_q[i][j] = DM_all[0][i*fftdim+j]; + geteigen(egvs, 0); + printf("Eigenvalues of Phi at gamma after enforcing ASR:\n"); + for (int i = 0; i < fftdim; ++i){ + printf("%lg ", egvs[i]); + if (i%10 == 9) printf("\n"); + if (i == 99){ printf("...... (%d more skiped)", fftdim-100); break;} + } + printf("\n"); + for (int i = 0; i < 80; ++i) printf("="); printf("\n\n"); + + return; } /* ---------------------------------------------------------------------------- @@ -422,38 +450,38 @@ return; * ---------------------------------------------------------------------------- */ void DynMat::real2rec() { - ibasevec[0] = basevec[4]*basevec[8] - basevec[5]*basevec[7]; - ibasevec[1] = basevec[5]*basevec[6] - basevec[3]*basevec[8]; - ibasevec[2] = basevec[3]*basevec[7] - basevec[4]*basevec[6]; - - ibasevec[3] = basevec[7]*basevec[2] - basevec[8]*basevec[1]; - ibasevec[4] = basevec[8]*basevec[0] - basevec[6]*basevec[2]; - ibasevec[5] = basevec[6]*basevec[1] - basevec[7]*basevec[0]; - - ibasevec[6] = basevec[1]*basevec[5] - basevec[2]*basevec[4]; - ibasevec[7] = basevec[2]*basevec[3] - basevec[0]*basevec[5]; - ibasevec[8] = basevec[0]*basevec[4] - basevec[1]*basevec[3]; - - double vol = 0.; - for (int i = 0; i < sysdim; ++i) vol += ibasevec[i] * basevec[i]; - vol = 8.*atan(1.)/vol; - - for (int i = 0; i < 9; ++i) ibasevec[i] *= vol; - - printf("\n"); for (int i = 0; i < 80; ++i) printf("="); - printf("\nBasis vectors of the unit cell in real space:"); - for (int i = 0; i < sysdim; ++i){ - printf("\n A%d: ", i+1); - for (int j = 0; j < sysdim; ++j) printf("%8.4f ", basevec[i*3+j]); - } - printf("\nBasis vectors of the corresponding reciprocal cell:"); - for (int i = 0; i < sysdim; ++i){ - printf("\n B%d: ", i+1); - for (int j = 0; j < sysdim; ++j) printf("%8.4f ", ibasevec[i*3+j]); - } - printf("\n"); for (int i = 0; i < 80; ++i) printf("="); printf("\n"); - -return; + ibasevec[0] = basevec[4]*basevec[8] - basevec[5]*basevec[7]; + ibasevec[1] = basevec[5]*basevec[6] - basevec[3]*basevec[8]; + ibasevec[2] = basevec[3]*basevec[7] - basevec[4]*basevec[6]; + + ibasevec[3] = basevec[7]*basevec[2] - basevec[8]*basevec[1]; + ibasevec[4] = basevec[8]*basevec[0] - basevec[6]*basevec[2]; + ibasevec[5] = basevec[6]*basevec[1] - basevec[7]*basevec[0]; + + ibasevec[6] = basevec[1]*basevec[5] - basevec[2]*basevec[4]; + ibasevec[7] = basevec[2]*basevec[3] - basevec[0]*basevec[5]; + ibasevec[8] = basevec[0]*basevec[4] - basevec[1]*basevec[3]; + + double vol = 0.; + for (int i = 0; i < sysdim; ++i) vol += ibasevec[i] * basevec[i]; + vol = 8.*atan(1.)/vol; + + for (int i = 0; i < 9; ++i) ibasevec[i] *= vol; + + printf("\n"); for (int i = 0; i < 80; ++i) printf("="); + printf("\nBasis vectors of the unit cell in real space:"); + for (int i = 0; i < sysdim; ++i){ + printf("\n A%d: ", i+1); + for (int j = 0; j < sysdim; ++j) printf("%8.4f ", basevec[i*3+j]); + } + printf("\nBasis vectors of the corresponding reciprocal cell:"); + for (int i = 0; i < sysdim; ++i){ + printf("\n B%d: ", i+1); + for (int j = 0; j < sysdim; ++j) printf("%8.4f ", ibasevec[i*3+j]); + } + printf("\n"); for (int i = 0; i < 80; ++i) printf("="); printf("\n"); + + return; } /* ---------------------------------------------------------------------- @@ -464,85 +492,85 @@ return; * --------------------------------------------------------------------*/ void DynMat::GaussJordan(int n, double *Mat) { - int i,icol=0,irow=0,j,k,l,ll,idr,idc; - int *indxc,*indxr,*ipiv; - double big, nmjk; - double dum, pivinv; - - indxc = new int[n]; - indxr = new int[n]; - ipiv = new int[n]; - - for (i = 0; i < n; ++i) ipiv[i] = 0; - for (i = 0; i < n; ++i){ - big = 0.; - for (j = 0; j < n; ++j){ - if (ipiv[j] != 1){ - for (k = 0; k < n; ++k){ - if (ipiv[k] == 0){ - idr = j * n + k; - nmjk = abs(Mat[idr]); - if (nmjk >= big){ - big = nmjk; - irow = j; - icol = k; + int i,icol,irow,j,k,l,ll,idr,idc; + int *indxc,*indxr,*ipiv; + double big, nmjk; + double dum, pivinv; + + indxc = new int[n]; + indxr = new int[n]; + ipiv = new int[n]; + + for (i = 0; i < n; ++i) ipiv[i] = 0; + for (i = 0; i < n; ++i){ + big = 0.; + for (j = 0; j < n; ++j){ + if (ipiv[j] != 1){ + for (k = 0; k < n; ++k){ + if (ipiv[k] == 0){ + idr = j * n + k; + nmjk = abs(Mat[idr]); + if (nmjk >= big){ + big = nmjk; + irow = j; + icol = k; + } + } else if (ipiv[k] > 1){ + printf("DynMat: Singular matrix in double GaussJordan!\n"); exit(1); + } } - } else if (ipiv[k] > 1){ - printf("DynMat: Singular matrix in double GaussJordan!\n"); exit(1); - } - } + } } - } - ipiv[icol] += 1; - if (irow != icol){ - for (l = 0; l < n; ++l){ - idr = irow*n+l; - idc = icol*n+l; - dum = Mat[idr]; - Mat[idr] = Mat[idc]; - Mat[idc] = dum; + ipiv[icol] += 1; + if (irow != icol){ + for (l = 0; l < n; ++l){ + idr = irow*n+l; + idc = icol*n+l; + dum = Mat[idr]; + Mat[idr] = Mat[idc]; + Mat[idc] = dum; + } } - } - indxr[i] = irow; - indxc[i] = icol; - idr = icol * n + icol; - if (Mat[idr] == 0.){ - printf("DynMat: Singular matrix in double GaussJordan!"); - exit(1); - } - - pivinv = 1./ Mat[idr]; - Mat[idr] = 1.; - idr = icol*n; - for (l = 0; l < n; ++l) Mat[idr+l] *= pivinv; - for (ll = 0; ll < n; ++ll){ - if (ll != icol){ - idc = ll * n + icol; - dum = Mat[idc]; - Mat[idc] = 0.; - idc -= icol; - for (l = 0; l < n; ++l) Mat[idc+l] -= Mat[idr+l]*dum; + indxr[i] = irow; + indxc[i] = icol; + idr = icol * n + icol; + if (Mat[idr] == 0.){ + printf("DynMat: Singular matrix in double GaussJordan!"); + exit(1); } - } - } - for (l = n-1; l >= 0; --l){ - int rl = indxr[l]; - int cl = indxc[l]; - if (rl != cl){ - for (k = 0; k < n; ++k){ - idr = k * n + rl; - idc = k * n + cl; - dum = Mat[idr]; - Mat[idr] = Mat[idc]; - Mat[idc] = dum; + + pivinv = 1./ Mat[idr]; + Mat[idr] = 1.; + idr = icol*n; + for (l = 0; l < n; ++l) Mat[idr+l] *= pivinv; + for (ll = 0; ll < n; ++ll){ + if (ll != icol){ + idc = ll * n + icol; + dum = Mat[idc]; + Mat[idc] = 0.; + idc -= icol; + for (l = 0; l < n; ++l) Mat[idc+l] -= Mat[idr+l]*dum; + } } - } - } - delete []indxr; - delete []indxc; - delete []ipiv; + } + for (l = n-1; l >= 0; --l){ + int rl = indxr[l]; + int cl = indxc[l]; + if (rl != cl){ + for (k = 0; k < n; ++k){ + idr = k * n + rl; + idc = k * n + cl; + dum = Mat[idr]; + Mat[idr] = Mat[idc]; + Mat[idc] = dum; + } + } + } + delete []indxr; + delete []indxc; + delete []ipiv; -return; + return; } /* ---------------------------------------------------------------------------- @@ -550,9 +578,9 @@ return; * ---------------------------------------------------------------------------- */ void DynMat::reset_interp_method() { - interpolate->set_method(); + interpolate->set_method(); -return; + return; } /* ---------------------------------------------------------------------------- @@ -560,25 +588,25 @@ return; * ---------------------------------------------------------------------------- */ void DynMat::help() { - ShowVersion(); - printf("\nUsage:\n phana [options] [file]\n\n"); - printf("Available options:\n"); - printf(" -r To reset the dynamical matrix at the gamma point by a 4th order\n"); - printf(" polynomial interpolation along the [100] direction; this might be\n"); - printf(" useful for systems with charges. As for charged system, the dynamical\n"); - printf(" matrix at Gamma is far from accurate because of the long range nature\n"); - printf(" of Coulombic interaction. By reset it by interpolation, will partially\n"); - printf(" elliminate the unwanted behavior, but the result is still inaccurate.\n"); - printf(" By default, this is not set; and not expected for uncharged systems.\n\n"); - printf(" -s This will reset the dynamical matrix at the gamma point, too, but it\n"); - printf(" will also inform the code to skip all q-points that is in the vicinity\n"); - printf(" of the gamma point when evaluating phonon DOS and/or phonon dispersion.\n\n"); - printf(" By default, this is not set; and not expected for uncharged systems.\n\n"); - printf(" -h To print out this help info.\n\n"); - printf(" file To define the filename that carries the binary dynamical matrice generated\n"); - printf(" by fix-phonon. If not provided, the code will ask for it.\n"); - printf("\n\n"); - exit(0); + ShowVersion(); + printf("\nUsage:\n phana [options] [file]\n\n"); + printf("Available options:\n"); + printf(" -r To reset the dynamical matrix at the gamma point by a 4th order\n"); + printf(" polynomial interpolation along the [100] direction; this might be\n"); + printf(" useful for systems with charges. As for charged system, the dynamical\n"); + printf(" matrix at Gamma is far from accurate because of the long range nature\n"); + printf(" of Coulombic interaction. By reset it by interpolation, will partially\n"); + printf(" elliminate the unwanted behavior, but the result is still inaccurate.\n"); + printf(" By default, this is not set; and not expected for uncharged systems.\n\n"); + printf(" -s This will reset the dynamical matrix at the gamma point, too, but it\n"); + printf(" will also inform the code to skip all q-points that is in the vicinity\n"); + printf(" of the gamma point when evaluating phonon DOS and/or phonon dispersion.\n\n"); + printf(" By default, this is not set; and not expected for uncharged systems.\n\n"); + printf(" -h To print out this help info.\n\n"); + printf(" file To define the filename that carries the binary dynamical matrice generated\n"); + printf(" by fix-phonon. If not provided, the code will ask for it.\n"); + printf("\n\n"); + exit(0); } /* ---------------------------------------------------------------------------- @@ -586,12 +614,79 @@ void DynMat::help() * ---------------------------------------------------------------------------- */ void DynMat::ShowVersion() { - printf(" ____ _ _ __ _ _ __ \n"); - printf(" ( _ \\( )_( ) /__\\ ( \\( ) /__\\ \n"); - printf(" )___/ ) _ ( /(__)\\ ) ( /(__)\\ \n"); - printf(" (__) (_) (_)(__)(__)(_)\\_)(__)(__)\n"); - printf("\nPHonon ANAlyzer for Fix-Phonon, version 2.%02d, compiled on %s.\n", VERSION, __DATE__); + printf(" ____ _ _ __ _ _ __ \n"); + printf(" ( _ \\( )_( ) /__\\ ( \\( ) /__\\ \n"); + printf(" )___/ ) _ ( /(__)\\ ) ( /(__)\\ \n"); + printf(" (__) (_) (_)(__)(__)(_)\\_)(__)(__)\n"); + printf("\nPHonon ANAlyzer for Fix-Phonon, version 2.%02d, compiled on %s.\n", VERSION, __DATE__); + printf("Reference: https://doi.org/10.1016/j.cpc.2011.04.019\n"); -return; + return; +} + +/* ---------------------------------------------------------------------------- + * Private method to define the conversion factor from the DM measured to THZ + * for the phonon frequency and force constants. + * ---------------------------------------------------------------------------- */ +void DynMat::Define_Conversion_Factor() +{ + funit = new char[4]; + strcpy(funit, "THz"); + + if (fabs(boltz - 1.) <= ZERO){ // LJ Unit + eml2f = eml2fc = 1.; + delete funit; + funit = new char[27]; + strcpy(funit,"sqrt(epsilon/(m.sigma^2))"); + + } else if (fabs(boltz - 0.0019872067) <= ZERO){ // real + eml2f = 3.255487031; + eml2fc = 0.0433641042418; + + } else if (fabs(boltz*1.e3 - 8.617343e-2) <= ZERO){ // metal + eml2f = 15.633304237154924; + eml2fc = 1.; + + } else if (fabs(boltz*1.e20 - 1.3806504e-3) <= ZERO){ // si + eml2f = 1.591549431e-13; + eml2fc = 0.06241509074460763; + + } else if (fabs(boltz*1.e13 - 1.3806504e-3) <= ZERO){ // cgs + eml2f = 1.591549431e-13; + eml2fc = 6.241509074460763e-05; + + } else if (fabs(boltz*1.e3 - 3.16681534e-3) <= ZERO){ // electron + eml2f = 154.10792761319672; + eml2fc = 97.1736242922823; + + } else if (fabs(boltz*1.e5 - 1.3806504e-3) <= ZERO){ // micro + eml2f = 1.5915494309189532e-07; + eml2fc = 6.241509074460763e-05; + + } else if (fabs(boltz - 0.013806504) <= ZERO){ // nano + eml2f = 0.0001591549431; + eml2fc = 6.241509074460763e-05; + + } else { + printf("WARNING: Perhaps because of float precision, I cannot get the factor to convert\n"); + printf("sqrt(E/ML^2)/(2*pi) into THz, instead, I set it to 1; you should check the unit\nused by LAMMPS.\n"); + eml2f = eml2fc = 1.; + } + return; +} + +/* ---------------------------------------------------------------------------- + * Private method to output the information read + * ---------------------------------------------------------------------------- */ +void DynMat::ShowInfo() +{ + printf("\n"); for (int i = 0; i < 80; ++i) printf("="); printf("\n"); + printf("Dynamical matrix is read from file: %s\n", binfile); + printf("The system size in three dimension: %d x %d x %d\n", nx, ny, nz); + printf("Number of atoms per unit cell : %d\n", nucell); + printf("System dimension : %d\n", sysdim); + printf("Boltzmann constant in used units : %g\n", boltz); + for (int i = 0; i < 80; ++i) printf("="); printf("\n"); + return; } /* --------------------------------------------------------------------*/ diff --git a/tools/phonon/dynmat.h b/tools/phonon/dynmat.h index f5bd4010b8..10caa1ce2a 100644 --- a/tools/phonon/dynmat.h +++ b/tools/phonon/dynmat.h @@ -7,8 +7,6 @@ #include "memory.h" #include "interpolate.h" -using namespace std; - class DynMat { public: @@ -17,7 +15,7 @@ public: int nx, ny, nz, nucell; int sysdim, fftdim; - double eml2f; + double eml2f, eml2fc; char *funit; void getDMq(double *); @@ -30,7 +28,9 @@ public: doublecomplex **DM_q; int flag_latinfo; + int npt, fftdim2; double Tmeasure, basevec[9], ibasevec[9]; + double *M_inv_sqrt; double **basis; int *attyp; @@ -40,14 +40,12 @@ private: Interpolate *interpolate; Memory *memory; - int npt, fftdim2; int nasr; void EnforceASR(); char *binfile, *dmfile; double boltz, q[3]; - double *M_inv_sqrt; doublecomplex **DM_all; @@ -56,6 +54,8 @@ private: void GaussJordan(int, double *); void help(); + void ShowInfo(); void ShowVersion(); + void Define_Conversion_Factor(); }; #endif diff --git a/tools/phonon/green.cpp b/tools/phonon/green.cpp index 16b2588a41..41f5b14886 100644 --- a/tools/phonon/green.cpp +++ b/tools/phonon/green.cpp @@ -38,36 +38,36 @@ Green::Green(const int ntm, const int sdim, const int niter, const double min, const double max, const int ndos, const double eps, double **Hessian, const int itm, double **lpdos) { - const double tpi = 8.*atan(1.); - natom = ntm; sysdim = sdim; nit = niter; epson = eps; - wmin = min*tpi; wmax = max*tpi; nw = ndos + (ndos+1)%2; - H = Hessian; iatom = itm; - ldos = lpdos; - - memory = new Memory(); - if (natom < 1 || iatom < 0 || iatom >= natom){ - printf("\nError: Wrong number of total atoms or wrong index of interested atom!\n"); - return; - } - ndim = natom * sysdim; - - if (nit < 1){printf("\nError: Wrong input of maximum iterations!\n"); return;} - if (nit > ndim){printf("\nError: # Lanczos iterations is not expected to exceed the degree of freedom!\n"); return;} - if (nw < 1){printf("\nError: Wrong input of points in LDOS!\n"); return;} - - // initialize variables and allocate local memories - dw = (wmax - wmin)/double(nw-1); - memory->create(alpha, sysdim,nit, "Green_Green:alpha"); - memory->create(beta, sysdim,nit+1,"Green_Green:beta"); - //memory->create(ldos, nw,sysdim, "Green_Green:ldos"); - - // use Lanczos algorithm to diagonalize the Hessian - Lanczos(); - - // Get the inverser of the treated hessian by continued fractional method - Recursion(); - -return; + const double tpi = 8.*atan(1.); + natom = ntm; sysdim = sdim; nit = niter; epson = eps; + wmin = min*tpi; wmax = max*tpi; nw = ndos + (ndos+1)%2; + H = Hessian; iatom = itm; + ldos = lpdos; + + memory = new Memory(); + if (natom < 1 || iatom < 0 || iatom >= natom){ + printf("\nError: Wrong number of total atoms or wrong index of interested atom!\n"); + return; + } + ndim = natom * sysdim; + + if (nit < 1){printf("\nError: Wrong input of maximum iterations!\n"); return;} + if (nit > ndim){printf("\nError: # Lanczos iterations is not expected to exceed the degree of freedom!\n"); return;} + if (nw < 1){printf("\nError: Wrong input of points in LDOS!\n"); return;} + + // initialize variables and allocate local memories + dw = (wmax - wmin)/double(nw-1); + memory->create(alpha, sysdim,nit, "Green_Green:alpha"); + memory->create(beta, sysdim,nit+1,"Green_Green:beta"); + //memory->create(ldos, nw,sysdim, "Green_Green:ldos"); + + // use Lanczos algorithm to diagonalize the Hessian + Lanczos(); + + // Get the inverser of the treated hessian by continued fractional method + Recursion(); + + return; } /*------------------------------------------------------------------------------ @@ -75,14 +75,14 @@ return; *----------------------------------------------------------------------------*/ Green::~Green() { - H = NULL; - ldos = NULL; - memory->destroy(alpha); - memory->destroy(beta); - - delete memory; - -return; + H = NULL; + ldos = NULL; + memory->destroy(alpha); + memory->destroy(beta); + + delete memory; + + return; } /*------------------------------------------------------------------------------ @@ -90,159 +90,159 @@ return; *----------------------------------------------------------------------------*/ void Green::Lanczos() { - double *vp, *v, *w, *ptr; - - vp = new double [ndim]; - v = new double [ndim]; - w = new double [ndim]; - - int ipos = iatom*sysdim; - - // Loop over dimension - for (int idim = 0; idim < sysdim; ++idim){ - beta[idim][0] = 0.; - for (int i = 0; i < ndim; ++i) vp[i] = v[i] = 0.; - v[ipos+idim] = 1.; - - // Loop on fraction levels - for (int i = 0; i < nit; ++i){ - double sum_a = 0.; - for (int j = 0; j < ndim; ++j){ - double sumHv = 0.; - for (int k = 0; k < ndim; ++k) sumHv += H[j][k]*v[k]; - w[j] = sumHv - beta[idim][i]*vp[j]; - sum_a += w[j]*v[j]; + double *vp, *v, *w, *ptr; + + vp = new double [ndim]; + v = new double [ndim]; + w = new double [ndim]; + + int ipos = iatom*sysdim; + + // Loop over dimension + for (int idim = 0; idim < sysdim; ++idim){ + beta[idim][0] = 0.; + for (int i = 0; i < ndim; ++i) vp[i] = v[i] = 0.; + v[ipos+idim] = 1.; + + // Loop on fraction levels + for (int i = 0; i < nit; ++i){ + double sum_a = 0.; + for (int j = 0; j < ndim; ++j){ + double sumHv = 0.; + for (int k = 0; k < ndim; ++k) sumHv += H[j][k]*v[k]; + w[j] = sumHv - beta[idim][i]*vp[j]; + sum_a += w[j]*v[j]; + } + alpha[idim][i] = sum_a; + + for (int k = 0; k < ndim; ++k) w[k] -= alpha[idim][i]*v[k]; + + double gamma = 0.; + for (int k = 0; k < ndim; ++k) gamma += w[k]*v[k]; + for (int k = 0; k < ndim; ++k) w[k] -= gamma*v[k]; + + double sum_b = 0.; + for (int k = 0; k < ndim; ++k) sum_b += w[k]*w[k]; + beta[idim][i+1] = sqrt(sum_b); + + ptr = vp; vp = v; v = ptr; + double tmp = 1./beta[idim][i+1]; + for (int k = 0; k < ndim; ++k) v[k] = w[k] * tmp; } - alpha[idim][i] = sum_a; - - for (int k = 0; k < ndim; ++k) w[k] -= alpha[idim][i]*v[k]; - - double gamma = 0.; - for (int k = 0; k < ndim; ++k) gamma += w[k]*v[k]; - for (int k = 0; k < ndim; ++k) w[k] -= gamma*v[k]; - - double sum_b = 0.; - for (int k = 0; k < ndim; ++k) sum_b += w[k]*w[k]; - beta[idim][i+1] = sqrt(sum_b); - - ptr = vp; vp = v; v = ptr; - double tmp = 1./beta[idim][i+1]; - for (int k = 0; k < ndim; ++k) v[k] = w[k] * tmp; - } - } - - ptr = NULL; - delete []vp; - delete []v; - delete []w; - -return; + } + + ptr = NULL; + delete []vp; + delete []v; + delete []w; + + return; } /*------------------------------------------------------------------------------ - * Private method to compute the LDOS via the recursive method for system with + * Private method to compute the LDOS via the recusive method for system with * many atoms *----------------------------------------------------------------------------*/ void Green::Recursion() { - // local variables - double *alpha_inf, *beta_inf, *xmin, *xmax; - alpha_inf = new double [sysdim]; - beta_inf = new double [sysdim]; - xmin = new double [sysdim]; - xmax = new double [sysdim]; - - int nave = nit/4; - for (int idim = 0; idim < sysdim; ++idim){ - alpha_inf[idim] = beta_inf[idim] = 0.; - - for (int i = nit-nave; i < nit; ++i){ - alpha_inf[idim] += alpha[idim][i]; - beta_inf[idim] += beta[idim][i+1]; - } - - alpha_inf[idim] /= double(nave); - beta_inf[idim] /= double(nave); - - xmin[idim] = alpha_inf[idim] - 2.*beta_inf[idim]; - xmax[idim] = alpha_inf[idim] + 2.*beta_inf[idim]; - } - - std::complex Z, z_m_a, r_x, rec_x, rec_x_inv; - double sr, si; - - double w = wmin; - for (int i = 0; i < nw; ++i){ - double a = w*w, ax, bx; - Z = std::complex(w*w, epson); - - for (int idim = 0; idim < sysdim; ++idim){ - double two_b = 2.*beta_inf[idim]*beta_inf[idim]; - double rtwob = 1./two_b; - - z_m_a = Z - alpha_inf[idim]*alpha_inf[idim]; - - if ( a < xmin[idim] ){ - r_x = sqrt(-2.*two_b + z_m_a); - ax = std::real(r_x) * rtwob; - bx = std::imag(r_x) * rtwob; - } else if (a > xmax[idim]) { - r_x = sqrt(-2.*two_b + z_m_a); - ax = -std::real(r_x) * rtwob; - bx = -std::imag(r_x) * rtwob; - } else { - r_x = sqrt(2.*two_b - z_m_a); - ax = std::imag(r_x) * rtwob; - bx = -std::real(r_x) * rtwob; + // local variables + double *alpha_inf, *beta_inf, *xmin, *xmax; + alpha_inf = new double [sysdim]; + beta_inf = new double [sysdim]; + xmin = new double [sysdim]; + xmax = new double [sysdim]; + + int nave = nit/4; + for (int idim = 0; idim < sysdim; ++idim){ + alpha_inf[idim] = beta_inf[idim] = 0.; + + for (int i = nit-nave; i < nit; ++i){ + alpha_inf[idim] += alpha[idim][i]; + beta_inf[idim] += beta[idim][i+1]; } - - sr = (a - alpha_inf[idim])*rtwob + ax; - si = epson * rtwob + bx; - rec_x = std::complex (sr, si); - - for (int j = 0; j < nit; ++j){ - rec_x_inv = Z - alpha[idim][nit-j-1] - beta[idim][nit-j]*beta[idim][nit-j]*rec_x; - rec_x = 1./rec_x_inv; + + alpha_inf[idim] /= double(nave); + beta_inf[idim] /= double(nave); + + xmin[idim] = alpha_inf[idim] - 2.*beta_inf[idim]; + xmax[idim] = alpha_inf[idim] + 2.*beta_inf[idim]; + } + + std::complex Z, z_m_a, r_x, rec_x, rec_x_inv; + double sr, si; + + double w = wmin; + for (int i = 0; i < nw; ++i){ + double a = w*w, ax, bx; + Z = std::complex(w*w, epson); + + for (int idim = 0; idim < sysdim; ++idim){ + double two_b = 2.*beta_inf[idim]*beta_inf[idim]; + double rtwob = 1./two_b; + + z_m_a = Z - alpha_inf[idim]*alpha_inf[idim]; + + if ( a < xmin[idim] ){ + r_x = sqrt(-2.*two_b + z_m_a); + ax = std::real(r_x) * rtwob; + bx = std::imag(r_x) * rtwob; + } else if (a > xmax[idim]) { + r_x = sqrt(-2.*two_b + z_m_a); + ax = -std::real(r_x) * rtwob; + bx = -std::imag(r_x) * rtwob; + } else { + r_x = sqrt(2.*two_b - z_m_a); + ax = std::imag(r_x) * rtwob; + bx = -std::real(r_x) * rtwob; + } + + sr = (a - alpha_inf[idim])*rtwob + ax; + si = epson * rtwob + bx; + rec_x = std::complex (sr, si); + + for (int j = 0; j < nit; ++j){ + rec_x_inv = Z - alpha[idim][nit-j-1] - beta[idim][nit-j]*beta[idim][nit-j]*rec_x; + rec_x = 1./rec_x_inv; + } + ldos[i][idim] = std::imag(rec_x)*w; } - ldos[i][idim] = std::imag(rec_x)*w; - } - w += dw; - } - delete []alpha_inf; - delete []beta_inf; - delete []xmin; - delete []xmax; - -return; + w += dw; + } + delete []alpha_inf; + delete []beta_inf; + delete []xmin; + delete []xmax; + + return; } /*------------------------------------------------------------------------------ - * Private method to compute the LDOS via the recursive method for system with + * Private method to compute the LDOS via the recusive method for system with * a few atoms (less than NMAX) *----------------------------------------------------------------------------*/ void Green::recursion() { - // local variables - std::complex Z, rec_x, rec_x_inv; - - double w = wmin; - - for (int i = 0; i < nw; ++i){ - Z = std::complex(w*w, epson); - - for (int idim = 0; idim < sysdim; ++idim){ - rec_x = std::complex(0.,0.); - - for (int j = 0; j < nit; ++j){ - rec_x_inv = Z - alpha[idim][nit-j-1] - beta[idim][nit-j]*beta[idim][nit-j]*rec_x; - rec_x = 1./rec_x_inv; + // local variables + std::complex Z, rec_x, rec_x_inv; + std::complex cunit = std::complex(0.,1.); + + double w = wmin; + + for (int i = 0; i < nw; ++i){ + Z = std::complex(w*w, epson); + + for (int idim = 0; idim < sysdim; ++idim){ + rec_x = std::complex(0.,0.); + + for (int j = 0; j < nit; ++j){ + rec_x_inv = Z - alpha[idim][nit-j-1] - beta[idim][nit-j]*beta[idim][nit-j]*rec_x; + rec_x = 1./rec_x_inv; + } + ldos[i][idim] = std::imag(rec_x)*w; } - ldos[i][idim] = std::imag(rec_x)*w; - } - w += dw; - } - -return; + w += dw; + } + return; } /*------------------------------------------------------------------------------*/ diff --git a/tools/phonon/green.h b/tools/phonon/green.h index ea1f2de92a..1a137e53ba 100644 --- a/tools/phonon/green.h +++ b/tools/phonon/green.h @@ -5,21 +5,21 @@ class Green{ public: - Green(const int, const int, const int, const double, const double, - const int, const double, double **, const int, double **); - ~Green(); + Green(const int, const int, const int, const double, const double, + const int, const double, double **, const int, double **); + ~Green(); private: - void Lanczos(); - void Recursion(); - void recursion(); - - int ndos; - double **ldos; - - int natom, iatom, sysdim, nit, nw, ndim; - double dw, wmin, wmax, epson; - double **alpha, **beta, **H; - Memory *memory; + void Lanczos(); + void Recursion(); + void recursion(); + + int ndos; + double **ldos; + + int natom, iatom, sysdim, nit, nw, ndim; + double dw, wmin, wmax, epson; + double **alpha, **beta, **H; + Memory *memory; }; #endif diff --git a/tools/phonon/interpolate.cpp b/tools/phonon/interpolate.cpp index 954062d415..09e261c763 100644 --- a/tools/phonon/interpolate.cpp +++ b/tools/phonon/interpolate.cpp @@ -1,144 +1,26 @@ #include "interpolate.h" -#include +#include "math.h" #include "global.h" -/////////////////////// -// tricubic library code -static int A[64][64] = { -{ 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{ 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{-3, 3, 0, 0, 0, 0, 0, 0,-2,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{ 2,-2, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-3, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{-3, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2, 0,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{ 0, 0, 0, 0, 0, 0, 0, 0,-3, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2, 0,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{ 9,-9,-9, 9, 0, 0, 0, 0, 6, 3,-6,-3, 0, 0, 0, 0, 6,-6, 3,-3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 2, 2, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{-6, 6, 6,-6, 0, 0, 0, 0,-3,-3, 3, 3, 0, 0, 0, 0,-4, 4,-2, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2,-2,-1,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{ 2, 0,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{ 0, 0, 0, 0, 0, 0, 0, 0, 2, 0,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{-6, 6, 6,-6, 0, 0, 0, 0,-4,-2, 4, 2, 0, 0, 0, 0,-3, 3,-3, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2,-1,-2,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{ 4,-4,-4, 4, 0, 0, 0, 0, 2, 2,-2,-2, 0, 0, 0, 0, 2,-2, 2,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-3, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{ 0, 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0, 0, 6,-6, 0, 0, 3,-3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 2, 0, 0, 2, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{-6, 6, 0, 0, 6,-6, 0, 0,-3,-3, 0, 0, 3, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-4, 4, 0, 0,-2, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2,-2, 0, 0,-1,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-3, 0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2, 0, 0, 0,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-3, 0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2, 0, 0, 0,-1, 0, 0, 0}, -{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 9,-9, 0, 0,-9, 9, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6, 3, 0, 0,-6,-3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6,-6, 0, 0, 3,-3, 0, 0, 4, 2, 0, 0, 2, 1, 0, 0}, -{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-6, 6, 0, 0, 6,-6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-3,-3, 0, 0, 3, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-4, 4, 0, 0,-2, 2, 0, 0,-2,-2, 0, 0,-1,-1, 0, 0}, -{ 9, 0,-9, 0,-9, 0, 9, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6, 0, 3, 0,-6, 0,-3, 0, 6, 0,-6, 0, 3, 0,-3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 2, 0, 2, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{ 0, 0, 0, 0, 0, 0, 0, 0, 9, 0,-9, 0,-9, 0, 9, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6, 0, 3, 0,-6, 0,-3, 0, 6, 0,-6, 0, 3, 0,-3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 2, 0, 2, 0, 1, 0}, -{-27,27,27,-27,27,-27,-27,27,-18,-9,18, 9,18, 9,-18,-9,-18,18,-9, 9,18,-18, 9,-9,-18,18,18,-18,-9, 9, 9,-9,-12,-6,-6,-3,12, 6, 6, 3,-12,-6,12, 6,-6,-3, 6, 3,-12,12,-6, 6,-6, 6,-3, 3,-8,-4,-4,-2,-4,-2,-2,-1}, -{18,-18,-18,18,-18,18,18,-18, 9, 9,-9,-9,-9,-9, 9, 9,12,-12, 6,-6,-12,12,-6, 6,12,-12,-12,12, 6,-6,-6, 6, 6, 6, 3, 3,-6,-6,-3,-3, 6, 6,-6,-6, 3, 3,-3,-3, 8,-8, 4,-4, 4,-4, 2,-2, 4, 4, 2, 2, 2, 2, 1, 1}, -{-6, 0, 6, 0, 6, 0,-6, 0, 0, 0, 0, 0, 0, 0, 0, 0,-3, 0,-3, 0, 3, 0, 3, 0,-4, 0, 4, 0,-2, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2, 0,-2, 0,-1, 0,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{ 0, 0, 0, 0, 0, 0, 0, 0,-6, 0, 6, 0, 6, 0,-6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-3, 0,-3, 0, 3, 0, 3, 0,-4, 0, 4, 0,-2, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2, 0,-2, 0,-1, 0,-1, 0}, -{18,-18,-18,18,-18,18,18,-18,12, 6,-12,-6,-12,-6,12, 6, 9,-9, 9,-9,-9, 9,-9, 9,12,-12,-12,12, 6,-6,-6, 6, 6, 3, 6, 3,-6,-3,-6,-3, 8, 4,-8,-4, 4, 2,-4,-2, 6,-6, 6,-6, 3,-3, 3,-3, 4, 2, 4, 2, 2, 1, 2, 1}, -{-12,12,12,-12,12,-12,-12,12,-6,-6, 6, 6, 6, 6,-6,-6,-6, 6,-6, 6, 6,-6, 6,-6,-8, 8, 8,-8,-4, 4, 4,-4,-3,-3,-3,-3, 3, 3, 3, 3,-4,-4, 4, 4,-2,-2, 2, 2,-4, 4,-4, 4,-2, 2,-2, 2,-2,-2,-2,-2,-1,-1,-1,-1}, -{ 2, 0, 0, 0,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{ 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{-6, 6, 0, 0, 6,-6, 0, 0,-4,-2, 0, 0, 4, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-3, 3, 0, 0,-3, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2,-1, 0, 0,-2,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{ 4,-4, 0, 0,-4, 4, 0, 0, 2, 2, 0, 0,-2,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2,-2, 0, 0, 2,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0}, -{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-6, 6, 0, 0, 6,-6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-4,-2, 0, 0, 4, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-3, 3, 0, 0,-3, 3, 0, 0,-2,-1, 0, 0,-2,-1, 0, 0}, -{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4,-4, 0, 0,-4, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 2, 0, 0,-2,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2,-2, 0, 0, 2,-2, 0, 0, 1, 1, 0, 0, 1, 1, 0, 0}, -{-6, 0, 6, 0, 6, 0,-6, 0, 0, 0, 0, 0, 0, 0, 0, 0,-4, 0,-2, 0, 4, 0, 2, 0,-3, 0, 3, 0,-3, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2, 0,-1, 0,-2, 0,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{ 0, 0, 0, 0, 0, 0, 0, 0,-6, 0, 6, 0, 6, 0,-6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-4, 0,-2, 0, 4, 0, 2, 0,-3, 0, 3, 0,-3, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2, 0,-1, 0,-2, 0,-1, 0}, -{18,-18,-18,18,-18,18,18,-18,12, 6,-12,-6,-12,-6,12, 6,12,-12, 6,-6,-12,12,-6, 6, 9,-9,-9, 9, 9,-9,-9, 9, 8, 4, 4, 2,-8,-4,-4,-2, 6, 3,-6,-3, 6, 3,-6,-3, 6,-6, 3,-3, 6,-6, 3,-3, 4, 2, 2, 1, 4, 2, 2, 1}, -{-12,12,12,-12,12,-12,-12,12,-6,-6, 6, 6, 6, 6,-6,-6,-8, 8,-4, 4, 8,-8, 4,-4,-6, 6, 6,-6,-6, 6, 6,-6,-4,-4,-2,-2, 4, 4, 2, 2,-3,-3, 3, 3,-3,-3, 3, 3,-4, 4,-2, 2,-4, 4,-2, 2,-2,-2,-1,-1,-2,-2,-1,-1}, -{ 4, 0,-4, 0,-4, 0, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 2, 0,-2, 0,-2, 0, 2, 0,-2, 0, 2, 0,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 1, 0, 1, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0}, -{ 0, 0, 0, 0, 0, 0, 0, 0, 4, 0,-4, 0,-4, 0, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 2, 0,-2, 0,-2, 0, 2, 0,-2, 0, 2, 0,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 1, 0, 1, 0, 1, 0}, -{-12,12,12,-12,12,-12,-12,12,-8,-4, 8, 4, 8, 4,-8,-4,-6, 6,-6, 6, 6,-6, 6,-6,-6, 6, 6,-6,-6, 6, 6,-6,-4,-2,-4,-2, 4, 2, 4, 2,-4,-2, 4, 2,-4,-2, 4, 2,-3, 3,-3, 3,-3, 3,-3, 3,-2,-1,-2,-1,-2,-1,-2,-1}, -{ 8,-8,-8, 8,-8, 8, 8,-8, 4, 4,-4,-4,-4,-4, 4, 4, 4,-4, 4,-4,-4, 4,-4, 4, 4,-4,-4, 4, 4,-4,-4, 4, 2, 2, 2, 2,-2,-2,-2,-2, 2, 2,-2,-2, 2, 2,-2,-2, 2,-2, 2,-2, 2,-2, 2,-2, 1, 1, 1, 1, 1, 1, 1, 1}}; - -static int ijk2n(int i, int j, int k) { - return(i+4*j+16*k); -} - -/* ---------------------------------------------------------------------------- */ - -static void tricubic_get_coeff_stacked(double a[64], double x[64]) { - int i,j; - for (i=0;i<64;i++) { - a[i]=(double)(0.0); - for (j=0;j<64;j++) { - a[i]+=A[i][j]*x[j]; - } - } -} - -static void tricubic_get_coeff(double a[64], double f[8], double dfdx[8], double dfdy[8], double dfdz[8], double d2fdxdy[8], double d2fdxdz[8], double d2fdydz[8], double d3fdxdydz[8]) { - int i; - double x[64]; - for (i=0;i<8;i++) { - x[0+i]=f[i]; - x[8+i]=dfdx[i]; - x[16+i]=dfdy[i]; - x[24+i]=dfdz[i]; - x[32+i]=d2fdxdy[i]; - x[40+i]=d2fdxdz[i]; - x[48+i]=d2fdydz[i]; - x[56+i]=d3fdxdydz[i]; - } - tricubic_get_coeff_stacked(a,x); -} - -static double tricubic_eval(double a[64], double x, double y, double z) { - int i,j,k; - double ret=(double)(0.0); - /* TRICUBIC EVAL - This is the short version of tricubic_eval. It is used to compute - the value of the function at a given point (x,y,z). To compute - partial derivatives of f, use the full version with the extra args. - */ - for (i=0;i<4;i++) { - for (j=0;j<4;j++) { - for (k=0;k<4;k++) { - ret+=a[ijk2n(i,j,k)]*pow(x,i)*pow(y,j)*pow(z,k); - } - } - } - return(ret); -} - /* ---------------------------------------------------------------------------- * Constructor used to get info from caller, and prepare other necessary data * ---------------------------------------------------------------------------- */ Interpolate::Interpolate(int nx, int ny, int nz, int ndm, doublecomplex **DM) { - Nx = nx; - Ny = ny; - Nz = nz; - Npt = Nx*Ny*Nz; - ndim = ndm; - memory = new Memory(); - - which = UseGamma = 0; - - data = DM; - Dfdx = Dfdy = Dfdz = D2fdxdy = D2fdxdz = D2fdydz = D3fdxdydz = NULL; - flag_reset_gamma = flag_allocated_dfs = 0; - -return; + Nx = nx; + Ny = ny; + Nz = nz; + Npt = Nx*Ny*Nz; + ndim = ndm; + memory = new Memory(); + + which = UseGamma = 0; + + data = DM; + Dfdx = Dfdy = Dfdz = D2fdxdy = D2fdxdz = D2fdydz = D3fdxdydz = NULL; + flag_reset_gamma = flag_allocated_dfs = 0; + + return; } /* ---------------------------------------------------------------------------- @@ -146,77 +28,76 @@ return; * ---------------------------------------------------------------------------- */ void Interpolate::tricubic_init() { - // prepare necessary data for tricubic - if (flag_allocated_dfs == 0){ - memory->create(Dfdx, Npt, ndim, "Interpolate_Interpolate:Dfdx"); - memory->create(Dfdy, Npt, ndim, "Interpolate_Interpolate:Dfdy"); - memory->create(Dfdz, Npt, ndim, "Interpolate_Interpolate:Dfdz"); - memory->create(D2fdxdy, Npt, ndim, "Interpolate_Interpolate:D2fdxdy"); - memory->create(D2fdxdz, Npt, ndim, "Interpolate_Interpolate:D2fdxdz"); - memory->create(D2fdydz, Npt, ndim, "Interpolate_Interpolate:D2fdydz"); - memory->create(D3fdxdydz, Npt, ndim, "Interpolate_Interpolate:D2fdxdydz"); + // prepare necessary data for tricubic + if (flag_allocated_dfs == 0){ + memory->create(Dfdx, Npt, ndim, "Interpolate_Interpolate:Dfdx"); + memory->create(Dfdy, Npt, ndim, "Interpolate_Interpolate:Dfdy"); + memory->create(Dfdz, Npt, ndim, "Interpolate_Interpolate:Dfdz"); + memory->create(D2fdxdy, Npt, ndim, "Interpolate_Interpolate:D2fdxdy"); + memory->create(D2fdxdz, Npt, ndim, "Interpolate_Interpolate:D2fdxdz"); + memory->create(D2fdydz, Npt, ndim, "Interpolate_Interpolate:D2fdydz"); + memory->create(D3fdxdydz, Npt, ndim, "Interpolate_Interpolate:D2fdxdydz"); + + flag_allocated_dfs = 1; + } - flag_allocated_dfs = 1; - } - - // get the derivatives - int n=0; - const double half = 0.5, one4 = 0.25, one8 = 0.125; - for (int ii = 0; ii < Nx; ++ii) - for (int jj = 0; jj < Ny; ++jj) - for (int kk = 0; kk < Nz; ++kk){ - - int ip = (ii+1)%Nx, jp = (jj+1)%Ny, kp = (kk+1)%Nz; - int im = (ii-1+Nx)%Nx, jm = (jj-1+Ny)%Ny, km = (kk-1+Nz)%Nz; - - int p100 = (ip*Ny+jj)*Nz+kk; - int p010 = (ii*Ny+jp)*Nz+kk; - int p001 = (ii*Ny+jj)*Nz+kp; - int p110 = (ip*Ny+jp)*Nz+kk; - int p101 = (ip*Ny+jj)*Nz+kp; - int p011 = (ii*Ny+jp)*Nz+kp; - int pm00 = (im*Ny+jj)*Nz+kk; - int p0m0 = (ii*Ny+jm)*Nz+kk; - int p00m = (ii*Ny+jj)*Nz+km; - int pmm0 = (im*Ny+jm)*Nz+kk; - int pm0m = (im*Ny+jj)*Nz+km; - int p0mm = (ii*Ny+jm)*Nz+km; - int p1m0 = (ip*Ny+jm)*Nz+kk; - int p10m = (ip*Ny+jj)*Nz+km; - int p01m = (ii*Ny+jp)*Nz+km; - int pm10 = (im*Ny+jp)*Nz+kk; - int pm01 = (im*Ny+jj)*Nz+kp; - int p0m1 = (ii*Ny+jm)*Nz+kp; - int p111 = (ip*Ny+jp)*Nz+kp; - int pm11 = (im*Ny+jp)*Nz+kp; - int p1m1 = (ip*Ny+jm)*Nz+kp; - int p11m = (ip*Ny+jp)*Nz+km; - int pm1m = (im*Ny+jp)*Nz+km; - int p1mm = (ip*Ny+jm)*Nz+km; - int pmm1 = (im*Ny+jm)*Nz+kp; - int pmmm = (im*Ny+jm)*Nz+km; - - for (int idim=0; idimdestroy(Dfdx); - memory->destroy(Dfdy); - memory->destroy(Dfdz); - memory->destroy(D2fdxdy); - memory->destroy(D2fdxdz); - memory->destroy(D2fdydz); - memory->destroy(D3fdxdydz); - delete memory; + data = NULL; + memory->destroy(Dfdx); + memory->destroy(Dfdy); + memory->destroy(Dfdz); + memory->destroy(D2fdxdy); + memory->destroy(D2fdxdz); + memory->destroy(D2fdydz); + memory->destroy(D3fdxdydz); + delete memory; + + return; } /* ---------------------------------------------------------------------------- @@ -240,60 +123,59 @@ Interpolate::~Interpolate() * ---------------------------------------------------------------------------- */ void Interpolate::tricubic(double *qin, doublecomplex *DMq) { - // qin should be in unit of 2*pi/L - double q[3]; - for (int i = 0; i < 3; ++i) q[i] = qin[i]; - for (int i = 0; i < 3; ++i){ - while (q[i] < 0.) q[i] += 1.; - while (q[i] >= 1.) q[i] -= 1.; - } - - int ix = int(q[0]*double(Nx)); - int iy = int(q[1]*double(Ny)); - int iz = int(q[2]*double(Nz)); - double x = q[0]*double(Nx)-double(ix); - double y = q[1]*double(Ny)-double(iy); - double z = q[2]*double(Nz)-double(iz); - int ixp = (ix+1)%Nx, iyp = (iy+1)%Ny, izp = (iz+1)%Nz; - vidx[0] = (ix*Ny+iy)*Nz+iz; - vidx[1] = (ixp*Ny+iy)*Nz+iz; - vidx[2] = (ix*Ny+iyp)*Nz+iz; - vidx[3] = (ixp*Ny+iyp)*Nz+iz; - vidx[4] = (ix*Ny+iy)*Nz+izp; - vidx[5] = (ixp*Ny+iy)*Nz+izp; - vidx[6] = (ix*Ny+iyp)*Nz+izp; - vidx[7] = (ixp*Ny+iyp)*Nz+izp; - for (int i=0; i<8; i++) if (vidx[i] == 0) UseGamma = 1; - - for (int idim = 0; idim < ndim; ++idim){ - for (int i = 0; i < 8; ++i){ - f[i] = data[vidx[i]][idim].r; - dfdx[i] = Dfdx[vidx[i]][idim].r; - dfdy[i] = Dfdy[vidx[i]][idim].r; - dfdz[i] = Dfdz[vidx[i]][idim].r; - d2fdxdy[i] = D2fdxdy[vidx[i]][idim].r; - d2fdxdz[i] = D2fdxdz[vidx[i]][idim].r; - d2fdydz[i] = D2fdydz[vidx[i]][idim].r; - d3fdxdydz[i] = D3fdxdydz[vidx[i]][idim].r; - } - tricubic_get_coeff(&a[0],&f[0],&dfdx[0],&dfdy[0],&dfdz[0],&d2fdxdy[0],&d2fdxdz[0],&d2fdydz[0],&d3fdxdydz[0]); - DMq[idim].r = tricubic_eval(&a[0],x,y,z); - - for (int i = 0; i < 8; ++i){ - f[i] = data[vidx[i]][idim].i; - dfdx[i] = Dfdx[vidx[i]][idim].i; - dfdy[i] = Dfdy[vidx[i]][idim].i; - dfdz[i] = Dfdz[vidx[i]][idim].i; - d2fdxdy[i] = D2fdxdy[vidx[i]][idim].i; - d2fdxdz[i] = D2fdxdz[vidx[i]][idim].i; - d2fdydz[i] = D2fdydz[vidx[i]][idim].i; - d3fdxdydz[i] = D3fdxdydz[vidx[i]][idim].i; - } - tricubic_get_coeff(&a[0],&f[0],&dfdx[0],&dfdy[0],&dfdz[0],&d2fdxdy[0],&d2fdxdz[0],&d2fdydz[0],&d3fdxdydz[0]); - DMq[idim].i = tricubic_eval(&a[0],x,y,z); - } - -return; + // qin should be in unit of 2*pi/L + double q[3]; + for (int i = 0; i < 3; ++i) q[i] = qin[i]; + for (int i = 0; i < 3; ++i){ + while (q[i] < 0.) q[i] += 1.; + while (q[i] >= 1.) q[i] -= 1.; + } + + int ix = int(q[0]*double(Nx)); + int iy = int(q[1]*double(Ny)); + int iz = int(q[2]*double(Nz)); + double x = q[0]*double(Nx)-double(ix); + double y = q[1]*double(Ny)-double(iy); + double z = q[2]*double(Nz)-double(iz); + int ixp = (ix+1)%Nx, iyp = (iy+1)%Ny, izp = (iz+1)%Nz; + vidx[0] = (ix*Ny+iy)*Nz+iz; + vidx[1] = (ixp*Ny+iy)*Nz+iz; + vidx[2] = (ix*Ny+iyp)*Nz+iz; + vidx[3] = (ixp*Ny+iyp)*Nz+iz; + vidx[4] = (ix*Ny+iy)*Nz+izp; + vidx[5] = (ixp*Ny+iy)*Nz+izp; + vidx[6] = (ix*Ny+iyp)*Nz+izp; + vidx[7] = (ixp*Ny+iyp)*Nz+izp; + for (int i=0; i<8; i++) if (vidx[i] == 0) UseGamma = 1; + + for (int idim = 0; idim < ndim; ++idim){ + for (int i = 0; i < 8; ++i){ + f[i] = data[vidx[i]][idim].r; + dfdx[i] = Dfdx[vidx[i]][idim].r; + dfdy[i] = Dfdy[vidx[i]][idim].r; + dfdz[i] = Dfdz[vidx[i]][idim].r; + d2fdxdy[i] = D2fdxdy[vidx[i]][idim].r; + d2fdxdz[i] = D2fdxdz[vidx[i]][idim].r; + d2fdydz[i] = D2fdydz[vidx[i]][idim].r; + d3fdxdydz[i] = D3fdxdydz[vidx[i]][idim].r; + } + tricubic_get_coeff(&a[0],&f[0],&dfdx[0],&dfdy[0],&dfdz[0],&d2fdxdy[0],&d2fdxdz[0],&d2fdydz[0],&d3fdxdydz[0]); + DMq[idim].r = tricubic_eval(&a[0],x,y,z); + + for (int i = 0; i < 8; ++i){ + f[i] = data[vidx[i]][idim].i; + dfdx[i] = Dfdx[vidx[i]][idim].i; + dfdy[i] = Dfdy[vidx[i]][idim].i; + dfdz[i] = Dfdz[vidx[i]][idim].i; + d2fdxdy[i] = D2fdxdy[vidx[i]][idim].i; + d2fdxdz[i] = D2fdxdz[vidx[i]][idim].i; + d2fdydz[i] = D2fdydz[vidx[i]][idim].i; + d3fdxdydz[i] = D3fdxdydz[vidx[i]][idim].i; + } + tricubic_get_coeff(&a[0],&f[0],&dfdx[0],&dfdy[0],&dfdz[0],&d2fdxdy[0],&d2fdxdz[0],&d2fdydz[0],&d3fdxdydz[0]); + DMq[idim].i = tricubic_eval(&a[0],x,y,z); + } + return; } /* ---------------------------------------------------------------------------- @@ -303,63 +185,63 @@ return; * ---------------------------------------------------------------------------- */ void Interpolate::trilinear(double *qin, doublecomplex *DMq) { - // rescale q[i] into [0 1) - double q[3]; - for (int i = 0; i < 3; ++i) q[i] = qin[i]; - for (int i = 0; i < 3; ++i){ - while (q[i] < 0.) q[i] += 1.; - while (q[i] >= 1.) q[i] -= 1.; - } - - // find the index of the eight vertice - int ix, iy, iz, ixp, iyp, izp; - double x, y, z; - q[0] *= double(Nx); - q[1] *= double(Ny); - q[2] *= double(Nz); - - ix = int(q[0])%Nx; - iy = int(q[1])%Ny; - iz = int(q[2])%Nz; - ixp = (ix+1)%Nx; - iyp = (iy+1)%Ny; - izp = (iz+1)%Nz; - x = q[0] - double(ix); - y = q[1] - double(iy); - z = q[2] - double(iz); - -//-------------------------------------- - vidx[0] = ((ix*Ny)+iy)*Nz + iz; - vidx[1] = ((ixp*Ny)+iy)*Nz + iz; - vidx[2] = ((ix*Ny)+iyp)*Nz + iz; - vidx[3] = ((ix*Ny)+iy)*Nz + izp; - vidx[4] = ((ixp*Ny)+iy)*Nz + izp; - vidx[5] = ((ix*Ny)+iyp)*Nz + izp; - vidx[6] = ((ixp*Ny)+iyp)*Nz + iz; - vidx[7] = ((ixp*Ny)+iyp)*Nz + izp; - for (int i = 0; i < 8; ++i) if (vidx[i] == 0) UseGamma = 1; - - double fac[8]; - fac[0] = (1.-x)*(1.-y)*(1.-z); - fac[1] = x*(1.-y)*(1.-z); - fac[2] = (1.-x)*y*(1.-z); - fac[3] = (1.-x)*(1.-y)*z; - fac[4] = x*(1.-y)*z; - fac[5] = (1.-x)*y*z; - fac[6] = x*y*(1.-z); - fac[7] = x*y*z; - - // now to do the interpolation - for (int idim = 0; idim < ndim; ++idim){ - DMq[idim].r = 0.; - DMq[idim].i = 0.; - for (int i = 0; i < 8; ++i){ - DMq[idim].r += data[vidx[i]][idim].r*fac[i]; - DMq[idim].i += data[vidx[i]][idim].i*fac[i]; - } - } - -return; + // rescale q[i] into [0 1) + double q[3]; + for (int i = 0; i < 3; ++i) q[i] = qin[i]; + for (int i = 0; i < 3; ++i){ + while (q[i] < 0.) q[i] += 1.; + while (q[i] >= 1.) q[i] -= 1.; + } + + // find the index of the eight vertice + int ix, iy, iz, ixp, iyp, izp; + double x, y, z; + q[0] *= double(Nx); + q[1] *= double(Ny); + q[2] *= double(Nz); + + ix = int(q[0])%Nx; + iy = int(q[1])%Ny; + iz = int(q[2])%Nz; + ixp = (ix+1)%Nx; + iyp = (iy+1)%Ny; + izp = (iz+1)%Nz; + x = q[0] - double(ix); + y = q[1] - double(iy); + z = q[2] - double(iz); + + //-------------------------------------- + vidx[0] = ((ix*Ny)+iy)*Nz + iz; + vidx[1] = ((ixp*Ny)+iy)*Nz + iz; + vidx[2] = ((ix*Ny)+iyp)*Nz + iz; + vidx[3] = ((ix*Ny)+iy)*Nz + izp; + vidx[4] = ((ixp*Ny)+iy)*Nz + izp; + vidx[5] = ((ix*Ny)+iyp)*Nz + izp; + vidx[6] = ((ixp*Ny)+iyp)*Nz + iz; + vidx[7] = ((ixp*Ny)+iyp)*Nz + izp; + for (int i = 0; i < 8; ++i) if (vidx[i] == 0) UseGamma = 1; + + double fac[8]; + fac[0] = (1.-x)*(1.-y)*(1.-z); + fac[1] = x*(1.-y)*(1.-z); + fac[2] = (1.-x)*y*(1.-z); + fac[3] = (1.-x)*(1.-y)*z; + fac[4] = x*(1.-y)*z; + fac[5] = (1.-x)*y*z; + fac[6] = x*y*(1.-z); + fac[7] = x*y*z; + + // now to do the interpolation + for (int idim = 0; idim < ndim; ++idim){ + DMq[idim].r = 0.; + DMq[idim].i = 0.; + for (int i = 0; i < 8; ++i){ + DMq[idim].r += data[vidx[i]][idim].r*fac[i]; + DMq[idim].i += data[vidx[i]][idim].i*fac[i]; + } + } + + return; } /* ---------------------------------------------------------------------------- @@ -367,12 +249,13 @@ return; * ---------------------------------------------------------------------------- */ void Interpolate::execute(double *qin, doublecomplex *DMq) { - UseGamma = 0; - if (which == 1) // 1: tricubic - tricubic(qin, DMq); - else // otherwise: trilinear - trilinear(qin, DMq); -return; + UseGamma = 0; + if (which == 1) // 1: tricubic + tricubic(qin, DMq); + else // otherwise: trilinear + trilinear(qin, DMq); + + return; } /* ---------------------------------------------------------------------------- @@ -380,24 +263,23 @@ return; * ---------------------------------------------------------------------------- */ void Interpolate::set_method() { - char str[MAXLINE]; - int im = 1; - printf("\n");for(int i=0; i<80; i++) printf("="); - printf("\nWhich interpolation method would you like to use?\n"); - printf(" 1. Tricubic;\n 2. Trilinear;\n"); - printf("Your choice [1]: "); - fgets(str,MAXLINE,stdin); - char *ptr = strtok(str," \t\n\r\f"); - if (ptr) im = atoi(ptr); - - which =2-im%2; - printf("Your selection: %d\n", which); - for(int i=0; i<80; i++) printf("="); - printf("\n\n"); - - if (which == 1) tricubic_init(); - -return; + char str[MAXLINE]; + int im = 1; + printf("\n");for(int i=0; i<80; i++) printf("="); + printf("\nWhich interpolation method would you like to use?\n"); + printf(" 1. Tricubic;\n 2. Trilinear;\n"); + printf("Your choice [1]: "); + fgets(str,MAXLINE,stdin); + char *ptr = strtok(str," \t\n\r\f"); + if (ptr) im = atoi(ptr); + + which =2-im%2; + printf("Your selection: %d\n", which); + for(int i=0; i<80; i++) printf("="); printf("\n\n"); + + if (which == 1) tricubic_init(); + + return; } /* ---------------------------------------------------------------------------- @@ -406,22 +288,23 @@ return; * ---------------------------------------------------------------------------- */ void Interpolate::reset_gamma() { - if (flag_reset_gamma) return; - flag_reset_gamma = 1; - - int p1 = 1%Nx, p2 = 2%Nx; - int m1 = (Nx-1), m2 = (Nx-2+Nx)%Nx; - - int ip1 = p1*Ny*Nz, ip2 = p2*Ny*Nz; - int im1 = m1*Ny*Nz, im2 = m2*Ny*Nz; - - double const one6 = -1./6., two3 = 2./3.; - - for (int idim=0; idimsysdim; + num_atom = dynmat->nucell; + + memory->create(atpos, num_atom, 3, "kpath:atpos"); + memory->create(attyp, num_atom, "kpath:attyp"); + + // set default, in case system dimension under study is not 3. + for (int i = 0; i < num_atom; ++i) + for (int idim = 0; idim < 3; ++idim) atpos[i][idim] = 0.; + + for (int i = 0; i < 3; ++i) + for (int j = 0; j < 3; ++j) latvec[i][j] = 0.; + + for (int i = 0; i < 3; ++i) latvec[i][i] = 1.; + + // get atomic type info + for (int i = 0; i < num_atom; ++i) attyp[i] = dynmat->attyp[i]; + + // get unit cell vector info + int ndim = 0; + for (int idim = 0; idim < 3; ++idim) + for (int jdim = 0; jdim < 3; ++jdim) latvec[jdim][idim] = dynmat->basevec[ndim++]; + + // get atom position in unit cell; fractional + for (int i = 0; i < num_atom; ++i) + for (int idim = 0; idim < sysdim; ++idim) atpos[i][idim] = dynmat->basis[i][idim]; + + // get the space group number + double symprec = 1.e-4, pos[num_atom][3]; + for (int i = 0; i < num_atom; ++i) + for (int j = 0; j < 3; ++j) pos[i][j] = atpos[i][j]; + spgnum = spg_get_international(symbol, latvec, pos, attyp, num_atom, symprec); + + return; +} + +/* ---------------------------------------------------------------------------- + * Show the lattice info + * ---------------------------------------------------------------------------- */ +void kPath::show_info() +{ + // display the unit cell info read + for (int ii = 0; ii < 80; ++ii) printf("-"); printf("\n"); + printf("The basis vectors of the unit cell:\n"); + for (int idim = 0; idim < 3; ++idim){ + printf(" A%d =", idim+1); + for (int jdim = 0; jdim < 3; ++jdim) printf(" %lg", latvec[jdim][idim]); + printf("\n"); + } + + printf("Atom(s) in the unit cell:\n"); + printf(" No. type sx sy sz\n"); + for (int i = 0; i < MIN(num_atom, NUMATOM); ++i) + printf(" %d %d %lg %lg %lg\n", i+1, attyp[i], atpos[i][0], atpos[i][1], atpos[i][2]); + if (num_atom > NUMATOM) printf(" ... (%d atoms omitted.)\n", num_atom-NUMATOM); + + printf("The space group number of your unit cell is: %d => %s\n", spgnum, symbol); + for (int ii = 0; ii < 80; ++ii) printf("-"); printf("\n"); + + return; +} + + +/* ---------------------------------------------------------------------------- + * Free the memeory used by kPath. + * ---------------------------------------------------------------------------- */ +kPath::~kPath( ) +{ + memory->destroy(attyp); + memory->destroy(atpos); + delete memory; + dynmat = NULL; + q = NULL; + + return; +} + +/* ---------------------------------------------------------------------------- + * Main workhorse + * ---------------------------------------------------------------------------- */ +void kPath::kpath( ) +{ + q->ndstr.clear(); + q->qs.clear(); + q->qe.clear(); + q->nqbin.clear(); + + // angles + const double la = sqrt(latvec[0][0] * latvec[0][0] + latvec[0][1] * latvec[0][1] + latvec[0][2] * latvec[0][2]); + const double lb = sqrt(latvec[1][0] * latvec[1][0] + latvec[1][1] * latvec[1][1] + latvec[1][2] * latvec[1][2]); + const double lc = sqrt(latvec[2][0] * latvec[2][0] + latvec[2][1] * latvec[2][1] + latvec[2][2] * latvec[2][2]); + const double cosa = sqrt(latvec[1][0] * latvec[2][0] + latvec[1][1] * latvec[2][1] + latvec[1][2] * latvec[2][2])/(lb*lc); + const double cosg = sqrt(latvec[0][0] * latvec[1][0] + latvec[0][1] * latvec[1][1] + latvec[0][2] * latvec[1][2])/(la*lb); + double ivec[3][3]; + int ndim = 0; + for (int idim = 0; idim < 3; ++idim) + for (int jdim = 0; jdim < 3; ++jdim) ivec[jdim][idim] = dynmat->ibasevec[ndim++]; + const double ka = sqrt(ivec[0][0] * ivec[0][0] + ivec[0][1] * ivec[0][1] + ivec[0][2] * ivec[0][2]); + const double kb = sqrt(ivec[1][0] * ivec[1][0] + ivec[1][1] * ivec[1][1] + ivec[1][2] * ivec[1][2]); + const double coskg = sqrt(ivec[0][0] * ivec[1][0] + ivec[0][1] * ivec[1][1] + ivec[0][2] * ivec[1][2])/(ka*kb); + + double *qtmp; + if (spgnum >= 1 && spgnum <= 2){ // Triclinic system + if (fabs(coskg) > ZERO){ // A.14, TRI1a and TRI2a + + q->ndstr.push_back("X"); + // X-G + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + // G-Y + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Y/L"); + + // L-G + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + // G-Z + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z/N"); + + // N-G + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + // G-M + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("M/R"); + + // R-G + qtmp = new double [3]; + qtmp[0] = qtmp[2] = qtmp[1] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + } else { // A.14, TRI1b and TRI2b + + q->ndstr.push_back("X"); + // X-G + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.; qtmp[1] = -0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + // G-Y + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[1] = qtmp[2] = 0.; qtmp[0] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Y/L"); + + // L-G + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = -0.5; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + // G-Z + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = -0.5; qtmp[1] = 0.; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z/N"); + + // N-G + qtmp = new double [3]; + qtmp[0] = qtmp[2] = -0.5; qtmp[1] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + // G-M + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("M/R"); + + // R-G + qtmp = new double [3]; + qtmp[0] = 0.; qtmp[1] = -0.5; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + } + + } else if (spgnum >= 3 && spgnum <= 15){ // Monoclinic + + if (symbol[0] == 'P'){ // MCL-P + const double eta = (1.-lb*cosa/lc)/(2.*(1.-cosa*cosa)); + const double niu = 0.5 - eta * lc * cosa / lb; + + q->ndstr.push_back("{/Symbol G}"); + // G-Y + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Y"); + + // Y-H + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.; qtmp[1] = eta; qtmp[2] = 1.-niu; + q->qe.push_back(qtmp); + + q->ndstr.push_back("H"); + + // H-C + qtmp = new double [3]; + qtmp[0] = 0.; qtmp[1] = eta; qtmp[2] = 1.-niu; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("C"); + + // C-E + qtmp = new double [3]; + qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("E"); + + // E-M1 + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = 1.-eta; qtmp[2] = niu; + q->qe.push_back(qtmp); + + q->ndstr.push_back("M_1"); + + // M1-A + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = 1.-eta; qtmp[2] = niu; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("A"); + + // A-X + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("X"); + + // X-H1 + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.; qtmp[2] = 1.-eta; qtmp[1] = niu; + q->qe.push_back(qtmp); + + q->ndstr.push_back("H_1/M"); + + // M-D + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[2] = eta; qtmp[1] = 1.-niu; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("D"); + + // D-Z + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z/Y"); + + // Y-D + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("D"); + + } else { // MCL-C + + if (coskg < 0.){ // MCLC1 + const double xi = (2. - lb * cosa / lc) / (4.*(1.-cosa*cosa)); + const double eta = 0.5 + 2.*xi*lc/lb*cosa; + const double psi = 0.75 - la * la /(4.*lb*lb*(1.-cosa*cosa)); + const double phi = psi + (0.75 - psi) * lb / lc * cosa; + + q->ndstr.push_back("{/Symbol G}"); + // G-Y + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Y"); + + // Y-F + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 1.-xi; qtmp[2] = 1.-eta; + q->qe.push_back(qtmp); + + q->ndstr.push_back("F"); + + // F-L + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 1.-xi; qtmp[2] = 1.-eta; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("L"); + + // L-I + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = phi; qtmp[1] = 1.-phi; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("I/I_1"); + + // I1-Z + qtmp = new double [3]; + qtmp[0] = 1.-phi; qtmp[1] = -qtmp[0]; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z"); + + // Z-F1 + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = xi; qtmp[2] = eta; + q->qe.push_back(qtmp); + + q->ndstr.push_back("F_1/Y"); + + // Y-X1 + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = psi; qtmp[1] = 1.-psi; qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("X_1/X"); + + // X-G + qtmp = new double [3]; + qtmp[0] = 1.-psi; qtmp[1] = -qtmp[0]; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + // G-N + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("N/M"); + + // M-G + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + } else if ( fabs(coskg) < ZERO) { // MCLC2 + const double xi = (2. - lb * cosa / lc) / (4.*(1.-cosa*cosa)); + const double eta = 0.5 + 2.*xi*lc/lb*cosa; + const double psi = 0.75 - la * la /(4.*lb*lb*(1.-cosa*cosa)); + const double phi = psi + (0.75 - psi) * lb / lc * cosa; + + q->ndstr.push_back("{/Symbol G}"); + // G-Y + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Y"); + + // Y-F + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 1.-xi; qtmp[2] = 1.-eta; + q->qe.push_back(qtmp); + + q->ndstr.push_back("F"); + + // F-L + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 1.-xi; qtmp[2] = 1.-eta; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("L"); + + // L-I + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = phi; qtmp[1] = 1.-phi; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("I/I_1"); + + // I1-Z + qtmp = new double [3]; + qtmp[0] = 1.-phi; qtmp[1] = -qtmp[0]; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z"); + + // Z-F1 + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = xi; qtmp[2] = eta; + q->qe.push_back(qtmp); + + q->ndstr.push_back("F_1/N"); + + // N-G + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + // G-M + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("M"); + + } else { + + double flag = lb / lc * cosa + lb * lb / (la * la *(1.-cosa*cosa)); + if (fabs(flag) < ZERO){ // MCLC4 + const double miu = 0.25*(1. + lb * lb / (la *la)); + const double del = lb * lc * cosa / (2.*la*la); + const double xi = miu - 0.25 + (1. - lb * cosa / lc)/(4.*(1.-cosa*cosa)); + const double eta = 0.5 + 2.*xi*lc/lb*cosa; + const double phi = 1. + xi - 2.*miu; + const double psi = eta - 2.*del; + + q->ndstr.push_back("{/Symbol G}"); + // G-Y + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = miu; qtmp[2] = del; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Y"); + + // Y-F + qtmp = new double [3]; + qtmp[0] = qtmp[1] = miu; qtmp[2] = del; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 1.-phi; qtmp[2] = 1.-psi; + q->qe.push_back(qtmp); + + q->ndstr.push_back("F"); + + // F-H + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 1.-phi; qtmp[2] = 1.-psi; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = xi; qtmp[2] = eta; + q->qe.push_back(qtmp); + + q->ndstr.push_back("H"); + + // H-Z + qtmp = new double [3]; + qtmp[0] = qtmp[1] = xi; qtmp[2] = eta; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z"); + + // Z-I + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = -0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("I/H_1"); + + // H1-Y1 + qtmp = new double [3]; + qtmp[0] = 1.-xi; qtmp[1] = -xi; qtmp[2] = 1.-eta; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 1.-miu; qtmp[1] = -miu; qtmp[2] = -del; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Y_1"); + + // Y1-X + qtmp = new double [3]; + qtmp[0] = 1.-miu; qtmp[1] = -miu; qtmp[2] = -del; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = -0.5; qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("X"); + + // X-G + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = -0.5; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + // G-N + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("N/M"); + + // M-G + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + } else if (flag < 1.){ // MCLC3 + const double miu = 0.25*(1. + lb * lb / (la *la)); + const double del = lb * lc * cosa / (2.*la*la); + const double xi = miu - 0.25 + (1. - lb * cosa / lc)/(4.*(1.-cosa*cosa)); + const double eta = 0.5 + 2.*xi*lc/lb*cosa; + const double phi = 1. + xi - 2.*miu; + const double psi = eta - 2.*del; + + q->ndstr.push_back("{/Symbol G}"); + // G-Y + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = miu; qtmp[2] = del; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Y"); + + // Y-F + qtmp = new double [3]; + qtmp[0] = qtmp[1] = miu; qtmp[2] = del; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 1.-phi; qtmp[2] = 1.-psi; + q->qe.push_back(qtmp); + + q->ndstr.push_back("F"); + + // F-H + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 1.-phi; qtmp[2] = 1.-psi; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = xi; qtmp[2] = eta; + q->qe.push_back(qtmp); + + q->ndstr.push_back("H"); + + // H-Z + qtmp = new double [3]; + qtmp[0] = qtmp[1] = xi; qtmp[2] = eta; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z"); + + // Z-I + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = -0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("I/H_1"); + + // I-F1 + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = phi; qtmp[2] = phi - 1.; qtmp[1] = psi; + q->qe.push_back(qtmp); + + q->ndstr.push_back("F_1/H_1"); + + // H1-Y1 + qtmp = new double [3]; + qtmp[0] = 1.-xi; qtmp[1] = -xi; qtmp[2] = 1.-eta; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 1.-miu; qtmp[1] = -miu; qtmp[2] = -del; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Y_1"); + + // Y1-X + qtmp = new double [3]; + qtmp[0] = 1.-miu; qtmp[1] = -miu; qtmp[2] = -del; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = -0.5; qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("X"); + + // X-G + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = -0.5; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + // G-N + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("N/M"); + + // M-G + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + } else { // MCLC5 + const double xi = (lb*lb/(la*la) + (1.-lb*cosa/lc)/(1.-cosa*cosa))*0.25; + const double eta = 0.5 + 2.*xi*lc*cosa/lb; + const double miu = 0.5*eta + lb * lb /(4.*la*la) - lb*lc/(2.*la*la)*cosa; + const double niu = 2.*miu - xi; + const double omg = (4.*niu - 1. - lb*lb*(1.-cosa*cosa)/(la*la))*lc/(2.*lb*cosa); + const double del = xi*lc*cosa/lb + omg*0.5 - 0.25; + const double rho = 1.-xi*la*la/(lb*lb); + + q->ndstr.push_back("{/Symbol G}"); + // G-Y + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = miu; qtmp[2] = del; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Y"); + + // Y-F + qtmp = new double [3]; + qtmp[0] = qtmp[1] = miu; qtmp[2] = del; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = niu; qtmp[2] = omg; + q->qe.push_back(qtmp); + + q->ndstr.push_back("F"); + + // F-L + qtmp = new double [3]; + qtmp[0] = qtmp[1] = niu; qtmp[2] = omg; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Y"); + + // L-I + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = rho; qtmp[1] = 1.-rho; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("I/I_1"); + + // I1-Z + qtmp = new double [3]; + qtmp[0] = 1.-rho; qtmp[1] = -qtmp[0]; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z"); + + // Z-H + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = xi; qtmp[2] = eta; + q->qe.push_back(qtmp); + + q->ndstr.push_back("H"); + + // H-F1 + qtmp = new double [3]; + qtmp[0] = qtmp[1] = xi; qtmp[2] = eta; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 1.-niu; qtmp[2] = 1.-omg; + q->qe.push_back(qtmp); + + q->ndstr.push_back("F_1/H_1"); + + // H1-Y1 + qtmp = new double [3]; + qtmp[0] = 1.-xi; qtmp[1] = -xi; qtmp[2] = 1.-eta; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 1.-miu; qtmp[1] = -miu; qtmp[2] = -del; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Y_1"); + + // Y1-X + qtmp = new double [3]; + qtmp[0] = 1.-miu; qtmp[1] = -miu; qtmp[2] = -del; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Y_1"); + + // X-G + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + // G-N + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("N/M"); + + // M-G + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + } + } + } + + } else if (spgnum >= 16 && spgnum <= 74){ // Orthorhombic + + if (symbol[0] == 'P'){ // ORC + + q->ndstr.push_back("{/Symbol G}"); + // G-X + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("X"); + + // X-S + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("S"); + + // S-G + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + // G-Z + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z"); + + // Z-U + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("U"); + + // U-R + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("R"); + + // R-T + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("T"); + + // T-Z + qtmp = new double [3]; + qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z/Y"); + + // Y-T + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("T/U"); + + // U-X + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("X/S"); + + // S-R + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("R"); + + } else if (symbol[0] == 'F'){ // ORCF + + double flag = 1./(la*la) - 1./(lb*lb) - 1./(lc*lc); + if (fabs(flag) < ZERO){ // ORCF3 + + const double xi = 0.25 * (1. + la*la/(lb*lb) - la*la/(lc*lc)); + const double eta = 0.25 * (1. + la*la/(lb*lb) + la*la/(lc*lc)); + + q->ndstr.push_back("{/Symbol G}"); + // G-Y + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Y"); + + // Y-T + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 1.; qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("T"); + + // T-Z + qtmp = new double [3]; + qtmp[0] = 1.; qtmp[1] = qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z"); + + // Z-G + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + // G-X + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.; qtmp[1] = qtmp[2] = eta; + q->qe.push_back(qtmp); + + q->ndstr.push_back("X"); + + // X-A1 + qtmp = new double [3]; + qtmp[0] = 0.; qtmp[1] = qtmp[2] = eta; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = 0.5-xi; qtmp[2] = 1.-xi; + q->qe.push_back(qtmp); + + q->ndstr.push_back("A_1"); + + // A1-Y + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = 0.5-xi; qtmp[2] = 1.-xi; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Y/X"); + + // X-A + qtmp = new double [3]; + qtmp[0] = 0.; qtmp[1] = qtmp[2] = eta; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = 0.5+xi; qtmp[2] = xi; + q->qe.push_back(qtmp); + + q->ndstr.push_back("A"); + + // A-Z + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = 0.5+xi; qtmp[2] = xi; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z/L"); + + // L-G + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + } else if (flag > 0.){ // ORCF1 + + const double xi = 0.25 * (1. + la*la/(lb*lb) - la*la/(lc*lc)); + const double eta = 0.25 * (1. + la*la/(lb*lb) + la*la/(lc*lc)); + + q->ndstr.push_back("{/Symbol G}"); + // G-Y + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Y"); + + // Y-T + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 1.; qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("T"); + + // T-Z + qtmp = new double [3]; + qtmp[0] = 1.; qtmp[1] = qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z"); + + // Z-G + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + // G-X + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.; qtmp[1] = qtmp[2] = eta; + q->qe.push_back(qtmp); + + q->ndstr.push_back("X"); + + // X-A1 + qtmp = new double [3]; + qtmp[0] = 0.; qtmp[1] = qtmp[2] = eta; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = 0.5-xi; qtmp[2] = 1.-xi; + q->qe.push_back(qtmp); + + q->ndstr.push_back("A_1"); + + // A1-Y + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = 0.5-xi; qtmp[2] = 1.-xi; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Y/T"); + + // T-X1 + qtmp = new double [3]; + qtmp[0] = 1.; qtmp[1] = qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 1.; qtmp[1] = qtmp[2] = 1.-eta; + q->qe.push_back(qtmp); + + q->ndstr.push_back("X_1/X"); + + // X-A + qtmp = new double [3]; + qtmp[0] = 0.; qtmp[1] = qtmp[2] = eta; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = 0.5+xi; qtmp[2] = xi; + q->qe.push_back(qtmp); + + q->ndstr.push_back("A"); + + // A-Z + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = 0.5+xi; qtmp[2] = xi; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z/L"); + + // L-G + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + } else { // ORCF2 + + const double eta = 0.25 * (1. + la*la/(lb*lb) - la*la/(lc*lc)); + const double phi = 0.25 * (1. + lc*lc/(lb*lb) - lc*lc/(la*la)); + const double del = 0.25 * (1. + lb*lb/(la*la) - lb*lb/(lc*lc)); + + q->ndstr.push_back("{/Symbol G}"); + // G-Y + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Y"); + + // Y-C + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[2] = 0.5-eta; qtmp[1] = 1.-eta; + q->qe.push_back(qtmp); + + q->ndstr.push_back("C"); + + // C-D + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[2] = 0.5-eta; qtmp[1] = 1.-eta; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5-del; qtmp[2] = 0.5; qtmp[1] = 1.-del; + q->qe.push_back(qtmp); + + q->ndstr.push_back("D"); + + // D-X + qtmp = new double [3]; + qtmp[0] = 0.5-del; qtmp[2] = 0.5; qtmp[1] = 1.-del; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("X"); + + // X-G + qtmp = new double [3]; + qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + // G-Z + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z"); + + // Z-D1 + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5+del; qtmp[1] = 0.5; qtmp[2] = del; + q->qe.push_back(qtmp); + + q->ndstr.push_back("D_1"); + + // D1-H + qtmp = new double [3]; + qtmp[0] = 0.5+del; qtmp[1] = 0.5; qtmp[2] = del; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 1.-phi; qtmp[1] = 0.5-phi; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("H"); + + // H-C + qtmp = new double [3]; + qtmp[0] = 1.-phi; qtmp[1] = 0.5-phi; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = 0.5-eta; qtmp[2] = 1.-eta; + q->qe.push_back(qtmp); + + q->ndstr.push_back("C/C_1"); + + // C1-Z + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = 0.5+eta; qtmp[2] = eta; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z/X"); + + // X-H1 + qtmp = new double [3]; + qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = phi; qtmp[1] = 0.5+phi; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("H_1/H"); + + // H-Y + qtmp = new double [3]; + qtmp[0] = 1.-phi; qtmp[1] = 0.5-phi; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Y/L"); + + // L-G + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + } + + } else if (symbol[0] == 'C'){ // ORCC + + const double xi = 0.25 * (1. + la*la/(lb*lb)); + + q->ndstr.push_back("{/Symbol G}"); + // G-X + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = xi; qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("X"); + + // X-S + qtmp = new double [3]; + qtmp[0] = qtmp[1] = xi; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("S"); + + // S-R + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("R"); + + // R-A + qtmp = new double [3]; + qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = xi; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("A"); + + // A-Z + qtmp = new double [3]; + qtmp[0] = qtmp[1] = xi; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z"); + + // Z-G + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + // G-Y + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = -0.5; qtmp[1] = 0.5; qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Y"); + + // Y-X1 + qtmp = new double [3]; + qtmp[0] = -0.5; qtmp[1] = 0.5; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = -xi; qtmp[1] = 1.-xi; qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("X_1"); + + // X1-A1 + qtmp = new double [3]; + qtmp[0] = -xi; qtmp[1] = 1.-xi; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = -xi; qtmp[1] = 1.-xi; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("A_1"); + + // A1-T + qtmp = new double [3]; + qtmp[0] = -xi; qtmp[1] = 1.-xi; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = -0.5; qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("T"); + + // T-Y + qtmp = new double [3]; + qtmp[0] = -0.5; qtmp[1] = qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = -0.5; qtmp[1] = 0.5; qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Y/Z"); + + // Z-T + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = -0.5; qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("T"); + + } else { // ORCI + + const double xi = 0.25 * (1. + la*la/(lc*lc)); + const double eta = 0.25 * (1. + lb*lb/(lc*lc)); + const double del = (lb*lb-la*la)/(4.*lc*lc); + const double miu = (lb*lb+la*la)/(4.*lc*lc); + + q->ndstr.push_back("{/Symbol G}"); + // G-X + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = -xi; qtmp[1] = qtmp[2] = xi; + q->qe.push_back(qtmp); + + q->ndstr.push_back("X"); + + // X-L + qtmp = new double [3]; + qtmp[0] = -xi; qtmp[1] = qtmp[2] = xi; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = -miu; qtmp[1] = miu; qtmp[2] = 0.5-del; + q->qe.push_back(qtmp); + + q->ndstr.push_back("L"); + + // L-T + qtmp = new double [3]; + qtmp[0] = -miu; qtmp[1] = miu; qtmp[2] = 0.5-del; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("T"); + + // T-W + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.25; + q->qe.push_back(qtmp); + + q->ndstr.push_back("W"); + + // W-R + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.25; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("R"); + + // R-X1 + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = xi; qtmp[1] = 1.-xi; qtmp[2] = -xi; + q->qe.push_back(qtmp); + + q->ndstr.push_back("X_1"); + + // X1-Z + qtmp = new double [3]; + qtmp[0] = xi; qtmp[1] = 1.-xi; qtmp[2] = -xi; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = -0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z"); + + // Z-G + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = -0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + // G-Y + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = eta; qtmp[1] = -eta; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Y"); + + // Y-S + qtmp = new double [3]; + qtmp[0] = qtmp[2] = eta; qtmp[1] = -eta; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("S"); + + // S-W + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.25; + q->qe.push_back(qtmp); + + q->ndstr.push_back("W/L_1"); + + // L1-Y + qtmp = new double [3]; + qtmp[0] = miu; qtmp[1] = -miu; qtmp[2] = 0.5+del; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = eta; qtmp[1] = -eta; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Y/Y_1"); + + // Y1-Z + qtmp = new double [3]; + qtmp[0] = 1.-eta; qtmp[1] = eta; qtmp[2] = -eta; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = -0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z"); + } + + } else if (spgnum >= 75 && spgnum <= 142){ // Tetragonal + + if (symbol[0] == 'P'){ // TET + + q->ndstr.push_back("{/Symbol G}"); + // G-X + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("X"); + + // X-M + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("M"); + + // M-G + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + // G-Z + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z"); + + // Z-R + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("R"); + + // R-A + qtmp = new double [3]; + qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("A"); + + // A-Z + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z/X"); + + // X-R + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.; qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("R/M"); + + // M-A + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("A"); + + } else { // BCT + if (la > lc){ // BCT1 + const double eta = 0.25 * (1. + lc*lc/(la*la)); + + q->ndstr.push_back("{/Symbol G}"); + // G-X + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("X"); + + // X-M + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = -0.5; qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("M"); + + // M-G + qtmp = new double [3]; + qtmp[0] = -0.5; qtmp[1] = qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + // G-Z + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = eta; qtmp[2] = -eta; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z"); + + // Z-P + qtmp = new double [3]; + qtmp[0] = qtmp[1] = eta; qtmp[2] = -eta; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.25; + q->qe.push_back(qtmp); + + q->ndstr.push_back("P"); + + // P-N + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.25; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("N"); + + // N-Z1 + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = -eta; qtmp[1] = 1.-eta; qtmp[2] = eta; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z_1"); + + // Z1-M + qtmp = new double [3]; + qtmp[0] = -eta; qtmp[1] = 1.-eta; qtmp[2] = eta; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = -0.5; qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("M"); + + // X-P + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.25; + q->qe.push_back(qtmp); + + q->ndstr.push_back("P"); + + } else { // BCT2 + + const double eta = 0.25 * (1. + la*la/(lc*lc)); + const double xi = la*la/(2.*lc*lc); + + q->ndstr.push_back("{/Symbol G}"); + // G-X + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("X"); + + // X-Y + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = -xi; qtmp[1] = xi; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Y"); + + // Y-Sigma + qtmp = new double [3]; + qtmp[0] = -xi; qtmp[1] = xi; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = -eta; qtmp[1] = qtmp[2] = eta; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol S}"); + + // Sigma-G + qtmp = new double [3]; + qtmp[0] = -eta; qtmp[1] = qtmp[2] = eta; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + // G-Z + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = -0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z"); + + // Z-Sigma_1 + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = -0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = eta; qtmp[1] = 1.-eta; qtmp[2] = -eta; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol S}_1"); + + // Sigma_1-N + qtmp = new double [3]; + qtmp[0] = eta; qtmp[1] = 1.-eta; qtmp[2] = -eta; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("N"); + + // N-P + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = qtmp[1] = 0.25; + q->qe.push_back(qtmp); + + q->ndstr.push_back("P"); + + // P-Y1 + qtmp = new double [3]; + qtmp[0] = qtmp[2] = qtmp[1] = 0.25; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = -xi; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Y_1"); + + // Y1-Z + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = -xi; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = -0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z"); + + // X-P + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = qtmp[1] = 0.25; + q->qe.push_back(qtmp); + + q->ndstr.push_back("P"); + } + } + } else if (spgnum >= 143 && spgnum <= 167){ // Trigonal + if (cosg > 0.){ // RHL1 + + const double eta = (1.+4.*cosa)/(2.+4.*cosa); + const double niu = 0.75 - 0.5*eta; + + q->ndstr.push_back("{/Symbol G}"); + // G-L + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("L"); + + // L-B1 + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = 1.-eta; qtmp[2] = eta - 1.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("B_1/B"); + + // B-Z + qtmp = new double [3]; + qtmp[0] = eta; qtmp[1] = 0.5; qtmp[2] = 1.-eta; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z"); + + // Z-G + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + // G-X + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = niu; qtmp[1] = 0.; qtmp[2] = -niu; + q->qe.push_back(qtmp); + + q->ndstr.push_back("X/Q"); + + // Q-F + qtmp = new double [3]; + qtmp[0] = 1.-niu; qtmp[1] = niu; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("F"); + + // F-P1 + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 1.-niu; qtmp[2] = 1.-eta; + q->qe.push_back(qtmp); + + q->ndstr.push_back("P_1"); + + // P1-Z + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 1.-niu; qtmp[2] = 1.-eta; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z/L"); + + // L-P + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = eta; qtmp[1] = qtmp[2] = niu; + q->qe.push_back(qtmp); + + q->ndstr.push_back("P"); + + } else { // RHL2 + const double eta = 0.5*(1.+cosa)/(1.-cosa); + const double niu = 0.75 - 0.5*eta; + + q->ndstr.push_back("{/Symbol G}"); + // G-P + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 1.-niu; qtmp[1] = -niu; + q->qe.push_back(qtmp); + + q->ndstr.push_back("P"); + + // P-Z + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 1.-niu; qtmp[1] = -niu; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = -0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z"); + + // Z-Q + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = -0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = eta; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Q"); + + // Q-G + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = eta; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + // G-F + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = -0.5; qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("F"); + + // F-P1 + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = -0.5; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = niu; qtmp[1] = qtmp[2] = niu - 1.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("P_1"); + + // P1-Q1 + qtmp = new double [3]; + qtmp[0] = niu; qtmp[1] = qtmp[2] = niu - 1.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 1.-eta; qtmp[1] = qtmp[2] = -eta; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Q_1"); + + // Q1-L + qtmp = new double [3]; + qtmp[0] = 1.-eta; qtmp[1] = qtmp[2] = -eta; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("L"); + + // L-Z + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = -0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("Z"); + } + + } else if (spgnum >= 168 && spgnum <= 194){ // Hexagonal + + q->ndstr.push_back("{/Symbol G}"); + // G-M + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("M"); + + // M-K + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 1./3.; qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("K"); + + // K-G + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 1./3.; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + // G-A + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("A"); + + // A-L + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("L"); + + // L-H + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 1./3.; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("H"); + + // H-A + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 1./3.; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("A/L"); + + // L-M + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("M/K"); + + // K-H + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 1./3.; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 1./3.; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("H"); + + } else if (spgnum >= 195 && spgnum <= 230){ // Cubic + + if (symbol[0] == 'P'){ // CUB + + q->ndstr.push_back("{/Symbol G}"); + // G-X + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("X"); + + // X-M + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("M"); + + // M-G + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + // G-R + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("R"); + + // R-X + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.; qtmp[1] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("X/M"); + + // M-R + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.5; qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("R"); + + } else if (symbol[0] == 'F'){ // FCC + + q->ndstr.push_back("{/Symbol G}"); + // G-X + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("X"); + + // X-W + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = 0.25; qtmp[2] = 0.75; + q->qe.push_back(qtmp); + + q->ndstr.push_back("W"); + + // W-K + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = 0.25; qtmp[2] = 0.75; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.375; qtmp[2] = 0.75; + q->qe.push_back(qtmp); + + q->ndstr.push_back("K"); + + // K-G + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.375; qtmp[2] = 0.75; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + // G-L + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("L"); + + // L-U + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.625; qtmp[1] = 0.25; qtmp[2] = 0.625; + q->qe.push_back(qtmp); + + q->ndstr.push_back("U"); + + // U-W + qtmp = new double [3]; + qtmp[0] = 0.625; qtmp[1] = 0.25; qtmp[2] = 0.625; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = 0.25; qtmp[2] = 0.75; + q->qe.push_back(qtmp); + + q->ndstr.push_back("W"); + + // W-L + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = 0.25; qtmp[2] = 0.75; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("L"); + + // L-K + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.375; qtmp[2] = 0.75; + q->qe.push_back(qtmp); + + q->ndstr.push_back("K/U"); + + // U-X + qtmp = new double [3]; + qtmp[0] = 0.625; qtmp[1] = 0.25; qtmp[2] = 0.625; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = 0.5; qtmp[1] = 0.; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("X"); + + } else { // BCC + + q->ndstr.push_back("{/Symbol G}"); + // G-H + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = -0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("H"); + + // H-N + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = -0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("N"); + + // N-G + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qe.push_back(qtmp); + + q->ndstr.push_back("{/Symbol G}"); + + // G-P + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.25; + q->qe.push_back(qtmp); + + q->ndstr.push_back("P"); + + // P-H + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.25; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[2] = 0.5; qtmp[1] = -0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("H/P"); + + // P-N + qtmp = new double [3]; + qtmp[0] = qtmp[1] = qtmp[2] = 0.25; + q->qs.push_back(qtmp); + + qtmp = new double [3]; + qtmp[0] = qtmp[1] = 0.; qtmp[2] = 0.5; + q->qe.push_back(qtmp); + + q->ndstr.push_back("N"); + + } + + } else { + printf("\nSorry, failed to identify the crystal system, please use the manual mode.\n"); + } + + // to determine the number of points along each line, with a step size of 0.05 + const double qs_inv = 1./QSTEP; + int nbin = q->qs.size(); + for (int is = 0; is < nbin; ++is){ + double *qstr = q->qs[is]; + double *qend = q->qe[is]; + double ql = 0.; + for (int i = 0; i < 3; ++i) ql += (qend[i] - qstr[i])*(qend[i] - qstr[i]); + int nqpt = MAX(int(sqrt(ql) * qs_inv + 0.5), 2); + q->nqbin.push_back(nqpt); + } + + return; +} + +/* ---------------------------------------------------------------------------- + * Show the k-path info + * ---------------------------------------------------------------------------- */ +void kPath::show_path() +{ + if (q == NULL) return; + int nbin = q->ndstr.size(); + if (nbin > 0){ + printf("\nk-path for the current lattice will be:\n\t%s", q->ndstr[0].c_str()); + for (int is = 1; is < nbin; ++is) printf("-%s", q->ndstr[is].c_str()); + printf("\n"); + } + + return; +} +/* ---------------------------------------------------------------------------- */ +#endif diff --git a/tools/phonon/kpath.h b/tools/phonon/kpath.h new file mode 100644 index 0000000000..bbcedf15d4 --- /dev/null +++ b/tools/phonon/kpath.h @@ -0,0 +1,32 @@ +#ifndef UseSPG +#define KPATH_H +#endif +#ifndef KPATH_H +#define KPATH_H + +#include "qnodes.h" +#include "dynmat.h" +#include "memory.h" + +class kPath{ +public: + + kPath(DynMat *, QNodes *); + ~kPath(); + + void kpath(); + void show_path(); + void show_info(); + +private: + + Memory *memory; + + DynMat *dynmat; + QNodes *q; + char symbol[11]; + int spgnum, sysdim, fftdim, num_atom, *attyp; + double latvec[3][3], **atpos; + +}; +#endif diff --git a/tools/phonon/phonon.cpp b/tools/phonon/phonon.cpp index 065885cf3f..56fa409e06 100644 --- a/tools/phonon/phonon.cpp +++ b/tools/phonon/phonon.cpp @@ -10,6 +10,9 @@ extern "C"{ #include "spglib.h" } #endif +#ifdef FFTW3 +#include "phonopy.h" +#endif /* ---------------------------------------------------------------------------- * Class Phonon is the main driver to calculate phonon DOS, phonon @@ -17,68 +20,75 @@ extern "C"{ * ---------------------------------------------------------------------------- */ Phonon::Phonon(DynMat *dm) { - // create memory - memory = new Memory(); - - // pass the class from main - dynmat = dm; - sysdim = dynmat->sysdim; - ndim = dynmat->fftdim; - dos = NULL; - ldos = NULL; - qpts = NULL; - wt = NULL; - eigs = NULL; - locals = NULL; - + // create memory + memory = new Memory(); + + // pass the class from main + dynmat = dm; + sysdim = dynmat->sysdim; + ndim = dynmat->fftdim; + dos = NULL; + ldos = NULL; + qpts = NULL; + wt = NULL; + eigs = NULL; + locals = NULL; + #ifdef UseSPG - attyp = NULL; - atpos = NULL; + attyp = NULL; + atpos = NULL; #endif - // display the menu - char str[MAXLINE]; - while ( 1 ){ - printf("\n"); - for (int i = 0; i < 37; ++i) printf("="); - printf(" Menu "); - for (int i = 0; i < 37; ++i) printf("="); - printf("\n"); - printf(" 1. Phonon DOS evaluation;\n"); - printf(" 2. Phonon dispersion curves;\n"); - printf(" 3. Dynamical matrix at arbitrary q;\n"); - printf(" 4. Vibrational frequencies at arbitrary q;\n"); - printf(" 5. Dispersion-like curve for dynamical matrix;\n"); - printf(" 6. Vibrational thermodynamical properties;\n"); - printf(" 7. Local phonon DOS from eigenvectors;\n"); - printf(" 8. Local phonon DOS by RSGF method;\n"); - printf(" 9. Freqs and eigenvectors at arbitrary q;\n"); - printf(" 10. Show information related to the unit cell;\n"); - printf(" -1. Reset the interpolation method;\n"); - printf(" 0. Exit.\n"); - // read user choice - int job = 0; - printf("Your choice [0]: "); - if (count_words(fgets(str,MAXLINE,stdin)) > 0) job = atoi(strtok(str," \t\n\r\f")); - printf("\nYour selection: %d\n", job); - for (int i = 0; i < 80; ++i) printf("="); - printf("\n\n"); - - // now to do the job according to user's choice - if (job == 1) pdos(); - else if (job == 2) pdisp(); - else if (job == 3) dmanyq(); - else if (job == 4) vfanyq(); - else if (job == 5) DMdisp(); - else if (job == 6) therm(); - else if (job == 7) ldos_egv(); - else if (job == 8) ldos_rsgf(); - else if (job == 9) vecanyq(); - else if (job ==10) ShowCell(); - else if (job ==-1) dynmat->reset_interp_method(); - else break; - } -return; + // display the menu + char str[MAXLINE]; + while ( 1 ){ + printf("\n"); + for (int i = 0; i < 37; ++i) printf("="); + printf(" Menu "); + for (int i = 0; i < 37; ++i) printf("="); printf("\n"); + printf(" 1. Phonon DOS evaluation;\n"); + printf(" 2. Phonon dispersion curves;\n"); + printf(" 3. Dynamical matrix at arbitrary q;\n"); + printf(" 4. Vibrational frequencies at arbitrary q;\n"); + printf(" 5. Dispersion-like curve for dynamical matrix;\n"); + printf(" 6. Vibrational thermodynamical properties;\n"); + printf(" 7. Local phonon DOS from eigenvectors;\n"); + printf(" 8. Local phonon DOS by RSGF method;\n"); + printf(" 9. Freqs and eigenvectors at arbitrary q;\n"); + printf(" 10. Show information related to the unit cell;\n"); +#ifdef FFTW3 + printf(" 11. Write input files for working with phonopy;\n"); +#endif + printf(" -1. Reset the interpolation method;\n"); + printf(" 0. Exit.\n"); + // read user choice + int job = 0; + printf("Your choice [0]: "); + if (count_words(fgets(str,MAXLINE,stdin)) > 0) job = atoi(strtok(str," \t\n\r\f")); + printf("\nYour selection: %d\n", job); + for (int i = 0; i < 80; ++i) printf("=");printf("\n\n"); + + // now to do the job according to user's choice + if (job == 1) pdos(); + else if (job == 2) pdisp(); + else if (job == 3) dmanyq(); + else if (job == 4) vfanyq(); + else if (job == 5) DMdisp(); + else if (job == 6) therm(); + else if (job == 7) ldos_egv(); + else if (job == 8) ldos_rsgf(); + else if (job == 9) vecanyq(); + else if (job ==10) ShowCell(); +#ifdef FFTW3 + else if (job == 11){ + Phonopy *ph = new Phonopy(dynmat); + delete ph; + } +#endif + else if (job ==-1) dynmat->reset_interp_method(); + else break; + } + return; } /* ---------------------------------------------------------------------------- @@ -86,22 +96,24 @@ return; * ---------------------------------------------------------------------------- */ Phonon::~Phonon() { - dynmat = NULL; - - memory->destroy(wt); - memory->destroy(qpts); - memory->destroy(eigs); - - memory->destroy(locals); - - memory->destroy(dos); - memory->destroy(ldos); - + dynmat = NULL; + + memory->destroy(wt); + memory->destroy(qpts); + memory->destroy(eigs); + + memory->destroy(locals); + + memory->destroy(dos); + memory->destroy(ldos); + #ifdef UseSPG - memory->destroy(attyp); - memory->destroy(atpos); + memory->destroy(attyp); + memory->destroy(atpos); #endif - delete memory; + delete memory; + + return; } /* ---------------------------------------------------------------------------- @@ -109,69 +121,67 @@ Phonon::~Phonon() * ---------------------------------------------------------------------------- */ void Phonon::pdos() { - // get frequencies on a q-mesh - QMesh(); // generate q-points, hopefully irreducible - ComputeAll(); // get all eigen values ==> frequencies - - // now to get the frequency range - char str[MAXLINE]; - - fmin = fmax = eigs[0][0]; - for (int iq = 0; iq < nq; ++iq) - for (int j = 0; j < ndim; ++j){ - fmin = MIN(fmin, eigs[iq][j]); - fmax = MAX(fmax, eigs[iq][j]); - } - - // Now to ask for the output frequency range - printf("\nThe frequency range of all q-points are: [%g %g]\n", fmin, fmax); - printf("Please input the desired range to get DOS [%g %g]: ", fmin, fmax); - if (count_words(fgets(str,MAXLINE,stdin)) >= 2){ - fmin = atof(strtok(str," \t\n\r\f")); - fmax = atof(strtok(NULL," \t\n\r\f")); - } - if (fmin > fmax){double swap = fmin; fmin = fmax; fmax = swap;} - printf("The fequency range for your phonon DOS is [%g %g].\n", fmin, fmax); - - ndos = 201; - printf("Please input the number of intervals [%d]: ", ndos); - if (count_words(fgets(str,MAXLINE,stdin)) > 0) ndos = atoi(strtok(str," \t\n\r\f")); - ndos += (ndos+1)%2; ndos = MAX(2,ndos); - - - df = (fmax-fmin)/double(ndos-1); - rdf = 1./df; - memory->destroy(dos); - memory->create(dos, ndos, "pdos:dos"); - for (int i=0; i 0.){ - for (int j = 0; j < ndim; ++j){ - int idx = int((eigs[iq][j]-offset)*rdf); - if (idx>=0 && idx frequencies + + // now to get the frequency range + char str[MAXLINE]; + + fmin = fmax = eigs[0][0]; + for (int iq = 0; iq < nq; ++iq) + for (int j = 0; j < ndim; ++j){ + fmin = MIN(fmin, eigs[iq][j]); + fmax = MAX(fmax, eigs[iq][j]); + } + + // Now to ask for the output frequency range + printf("\nThe frequency range of all q-points are: [%g %g]\n", fmin, fmax); + printf("Please input the desired range to get DOS [%g %g]: ", fmin, fmax); + if (count_words(fgets(str,MAXLINE,stdin)) >= 2){ + fmin = atof(strtok(str," \t\n\r\f")); + fmax = atof(strtok(NULL," \t\n\r\f")); + } + if (fmin > fmax){double swap = fmin; fmin = fmax; fmax = swap;} + printf("The fequency range for your phonon DOS is [%g %g].\n", fmin, fmax); + + ndos = 201; + printf("Please input the number of intervals [%d]: ", ndos); + if (count_words(fgets(str,MAXLINE,stdin)) > 0) ndos = atoi(strtok(str," \t\n\r\f")); + ndos += (ndos+1)%2; ndos = MAX(2,ndos); + + + df = (fmax-fmin)/double(ndos-1); + rdf = 1./df; + memory->destroy(dos); + memory->create(dos, ndos, "pdos:dos"); + for (int i=0; i 0.){ + for (int j = 0; j < ndim; ++j){ + int idx = int((eigs[iq][j]-offset)*rdf); + if (idx>=0 && idx 0){ - char *flag = strtok(str," \t\n\r\f"); - if (strcmp(flag,"y") == 0 || strcmp(flag,"Y") == 0){ - smooth(dos, ndos); - } - } - - // normalize dos to 1 - Normalize(); - - // output DOS - writeDOS(); - -return; + } + + // smooth dos ? + printf("Would you like to smooth the phonon dos? (y/n)[n]: "); + if (count_words(fgets(str,MAXLINE,stdin)) > 0){ + char *flag = strtok(str," \t\n\r\f"); + if (strcmp(flag,"y") == 0 || strcmp(flag,"Y") == 0) smooth(dos, ndos); + } + + // normalize dos to 1 + Normalize(); + + // output DOS + writeDOS(); + + return; } /* ---------------------------------------------------------------------------- @@ -179,38 +189,38 @@ return; * ---------------------------------------------------------------------------- */ void Phonon::writeDOS() { - if (dos == NULL) return; - - char str[MAXLINE]; - // now to output the phonon DOS - printf("\nPlease input the filename to write DOS [pdos.dat]: "); - if (count_words(fgets(str,MAXLINE,stdin)) < 1) strcpy(str, "pdos.dat"); - char *fname = strtok(str," \t\n\r\f"); - - printf("The total phonon DOS will be written to file: %s\n", fname); - - FILE *fp = fopen(fname, "w"); - fprintf(fp,"# frequency DOS\n"); - fprintf(fp,"#%s number\n", dynmat->funit); - double freq = fmin; - for (int i=0; ifunit); + double freq = fmin; + for (int i=0; ieml2f*tpi; scale *= scale; - memory->create(Hessian, ndim, ndim, "phonon_ldos:Hessian"); - - double q0[3]; - q0[0] = q0[1] = q0[2] = 0.; - - dynmat->getDMq(q0); - for (int i = 0; i < ndim; ++i) - for (int j = 0; j < ndim; ++j) Hessian[i][j] = dynmat->DM_q[i][j].r*scale; - - if (ndim < 300){ - double *egvs = new double [ndim]; - dynmat->geteigen(egvs, 0); - - fmin = fmax = egvs[0]; - for (int i = 1; i < ndim; ++i){fmin = MIN(fmin, egvs[i]); fmax = MAX(fmax, egvs[i]);} - delete []egvs; - } else { - fmin = 0.; fmax = 20.; - } - - ndos = 201; - int ik = 0, nit = MAX(ndim*0.1, MIN(ndim,50)); - double eps = 12.; // for Cu with 1000+ atoms, 12 is enough; for small system, eps should be large. - - while (1) { - int istr, iend, iinc; - // ask for relevant info - printf("\nThere are %d atoms in each unit cell of your lattice.\n", dynmat->nucell); - printf("Please input the index/index range/index range and increment of atom(s)\n"); - printf("in the unit cell to evaluate LDOS, q to exit [%d]: ", ik); - int nr = count_words( fgets(str,MAXLINE,stdin) ); - if (nr < 1){ - istr = iend = ik; - iinc = 1; - - } else if (nr == 1) { - char *ptr = strtok(str," \t\n\r\f"); - if (strcmp(ptr,"q") == 0) break; - - ik = atoi(ptr); - ik = MAX(0, MIN(ik, dynmat->nucell-1)); - istr = iend = ik; - iinc = 1; - - } else if (nr == 2) { - istr = atoi(strtok(str," \t\n\r\f")); - iend = atoi(strtok(NULL," \t\n\r\f")); - iinc = 1; - istr = MAX(0, MIN(istr, dynmat->nucell-1)); - iend = MAX(0, MIN(iend, dynmat->nucell-1)); - - } else if (nr >= 3) { - istr = atoi(strtok(str," \t\n\r\f")); - iend = atoi(strtok(NULL," \t\n\r\f")); - iinc = atoi(strtok(NULL," \t\n\r\f")); - istr = MAX(0, MIN(istr, dynmat->nucell-1)); - iend = MAX(0, MIN(iend, dynmat->nucell-1)); - } - - printf("Please input the frequency range to evaluate LDOS [%g %g]: ", fmin, fmax); - if (count_words(fgets(str,MAXLINE,stdin)) >= 2){ - fmin = atof(strtok(str," \t\n\r\f")); - fmax = atof(strtok(NULL," \t\n\r\f")); - } - if (fmax < fmin) break; - printf("The frequency range for your LDOS is [%g %g].\n", fmin, fmax); - - printf("Please input the desired number of points in LDOS [%d]: ", ndos); - if (count_words(fgets(str,MAXLINE,stdin)) > 0) ndos = atoi(strtok(str," \t\n\r\f")); - if (ndos < 2) break; - ndos += (ndos+1)%2; - - printf("Please input the maximum # of Lanczos iterations [%d]: ", nit); - if (count_words(fgets(str,MAXLINE,stdin)) > 0) nit = atoi(strtok(str," \t\n\r\f")); - if (nit < 1) break; - - printf("Please input the value of epsilon for delta-function [%g]: ", eps); - if (count_words(fgets(str,MAXLINE,stdin)) > 0) eps = atof(strtok(str," \t\n\r\f")); - if (eps <= 0.) break; - - // prepare array for local pdos - nlocal = 0; - for (ik = istr; ik <= iend; ik += iinc) nlocal++; - memory->destroy(ldos); - ldos = memory->create(ldos,nlocal,ndos,dynmat->sysdim,"ldos_rsgf:ldos"); - - memory->destroy(locals); - memory->create(locals, nlocal, "ldos_rsgf:locals"); - - df = (fmax-fmin)/double(ndos-1); - rdf = 1./df; - - // to measure the LDOS via real space Green's function method - int ilocal = 0; - for (ik = istr; ik <= iend; ik += iinc){ - locals[ilocal] = ik; - - // time info - Timer *time = new Timer(); - printf("\nNow to compute the LDOS for atom %d by Real Space Greens function method ...\n", ik); - fflush(stdout); + char str[MAXLINE]; + const double tpi = 8.*atan(1.); + double **Hessian, scale; + scale = dynmat->eml2f*tpi; scale *= scale; + memory->create(Hessian, ndim, ndim, "phonon_ldos:Hessian"); + + double q0[3]; + q0[0] = q0[1] = q0[2] = 0.; + + dynmat->getDMq(q0); + for (int i = 0; i < ndim; ++i) + for (int j = 0; j < ndim; ++j) Hessian[i][j] = dynmat->DM_q[i][j].r*scale; + + if (ndim < 300){ + double *egvs = new double [ndim]; + dynmat->geteigen(egvs, 0); - // run real space green's function calculation - Green *green = new Green(dynmat->nucell, dynmat->sysdim, nit, fmin, fmax, ndos, eps, Hessian, ik, ldos[ilocal++]); - delete green; + fmin = fmax = egvs[0]; + for (int i = 1; i < ndim; ++i){fmin = MIN(fmin, egvs[i]); fmax = MAX(fmax, egvs[i]);} + delete []egvs; + + } else { + fmin = 0.; fmax = 20.; + } + + ndos = 201; + int ik = 0, nit = MAX(ndim*0.1, MIN(ndim,50)); + double eps = 12.; // for Cu with 1000+ atoms, 12 is enough; for small system, eps should be large. + + while (1) { + int istr, iend, iinc; + // ask for relevant info + printf("\nThere are %d atoms in each unit cell of your lattice.\n", dynmat->nucell); + printf("Please input the index/index range/index range and increment of atom(s)\n"); + printf("in the unit cell to evaluate LDOS, q to exit [%d]: ", ik); + int nr = count_words( fgets(str,MAXLINE,stdin) ); + if (nr < 1){ + istr = iend = ik; + iinc = 1; - time->stop(); time->print(); delete time; - } - - Normalize(); - writeLDOS(); - - // evaluate the local vibrational thermal properties optionally - local_therm(); - - } - memory->destroy(Hessian); - -return; + } else if (nr == 1) { + char *ptr = strtok(str," \t\n\r\f"); + if (strcmp(ptr,"q") == 0) break; + + ik = atoi(ptr); + ik = MAX(0, MIN(ik, dynmat->nucell-1)); + istr = iend = ik; + iinc = 1; + + } else if (nr == 2) { + istr = atoi(strtok(str," \t\n\r\f")); + iend = atoi(strtok(NULL," \t\n\r\f")); + iinc = 1; + istr = MAX(0, MIN(istr, dynmat->nucell-1)); + iend = MAX(0, MIN(iend, dynmat->nucell-1)); + + } else if (nr >= 3) { + istr = atoi(strtok(str," \t\n\r\f")); + iend = atoi(strtok(NULL," \t\n\r\f")); + iinc = atoi(strtok(NULL," \t\n\r\f")); + istr = MAX(0, MIN(istr, dynmat->nucell-1)); + iend = MAX(0, MIN(iend, dynmat->nucell-1)); + } + + printf("Please input the frequency range to evaluate LDOS [%g %g]: ", fmin, fmax); + if (count_words(fgets(str,MAXLINE,stdin)) >= 2){ + fmin = atof(strtok(str," \t\n\r\f")); + fmax = atof(strtok(NULL," \t\n\r\f")); + } + if (fmax < fmin) break; + printf("The frequency range for your LDOS is [%g %g].\n", fmin, fmax); + + printf("Please input the desired number of points in LDOS [%d]: ", ndos); + if (count_words(fgets(str,MAXLINE,stdin)) > 0) ndos = atoi(strtok(str," \t\n\r\f")); + if (ndos < 2) break; + ndos += (ndos+1)%2; + + printf("Please input the maximum # of Lanczos iterations [%d]: ", nit); + if (count_words(fgets(str,MAXLINE,stdin)) > 0) nit = atoi(strtok(str," \t\n\r\f")); + if (nit < 1) break; + + printf("Please input the value of epsilon for delta-function [%g]: ", eps); + if (count_words(fgets(str,MAXLINE,stdin)) > 0) eps = atof(strtok(str," \t\n\r\f")); + if (eps <= 0.) break; + + // prepare array for local pdos + nlocal = 0; + for (ik = istr; ik <= iend; ik += iinc) nlocal++; + memory->destroy(ldos); + ldos = memory->create(ldos,nlocal,ndos,dynmat->sysdim,"ldos_rsgf:ldos"); + + memory->destroy(locals); + memory->create(locals, nlocal, "ldos_rsgf:locals"); + + df = (fmax-fmin)/double(ndos-1); + rdf = 1./df; + + // to measure the LDOS via real space Green's function method + int ilocal = 0; + for (ik = istr; ik <= iend; ik += iinc){ + locals[ilocal] = ik; + + // time info + Timer *time = new Timer(); + printf("\nNow to compute the LDOS for atom %d by Real Space Greens function method ...\n", ik); + fflush(stdout); + + // run real space green's function calculation + Green *green = new Green(dynmat->nucell, dynmat->sysdim, nit, fmin, fmax, ndos, eps, Hessian, ik, ldos[ilocal++]); + delete green; + + time->stop(); time->print(); delete time; + } + + Normalize(); + writeLDOS(); + + // evaluate the local vibrational thermal properties optionally + local_therm(); + + } + memory->destroy(Hessian); + + return; } /* ---------------------------------------------------------------------------- @@ -382,18 +393,18 @@ return; * ---------------------------------------------------------------------------- */ void Phonon::dmanyq() { - char str[MAXLINE]; - double q[3]; - do printf("Please input the q-point to output the dynamical matrix:"); - while (count_words(fgets(str,MAXLINE,stdin)) < 3); - q[0] = atof(strtok(str," \t\n\r\f")); - q[1] = atof(strtok(NULL," \t\n\r\f")); - q[2] = atof(strtok(NULL," \t\n\r\f")); - - dynmat->getDMq(q); - dynmat->writeDMq(q); - -return; + char str[MAXLINE]; + double q[3]; + do printf("Please input the q-point to output the dynamical matrix:"); + while (count_words(fgets(str,MAXLINE,stdin)) < 3); + q[0] = atof(strtok(str," \t\n\r\f")); + q[1] = atof(strtok(NULL," \t\n\r\f")); + q[2] = atof(strtok(NULL," \t\n\r\f")); + + dynmat->getDMq(q); + dynmat->writeDMq(q); + + return; } /* ---------------------------------------------------------------------------- @@ -401,26 +412,25 @@ return; * ---------------------------------------------------------------------------- */ void Phonon::vfanyq() { - char str[MAXLINE]; - double q[3], egvs[ndim]; + char str[MAXLINE]; + double q[3], egvs[ndim]; + + while ( 1 ){ + printf("Please input the q-point to compute the frequencies, q to exit: "); + if (count_words(fgets(str,MAXLINE,stdin)) < 3) break; - while ( 1 ){ - printf("Please input the q-point to compute the frequencies, q to exit: "); - if (count_words(fgets(str,MAXLINE,stdin)) < 3) break; - - q[0] = atof(strtok(str, " \t\n\r\f")); - q[1] = atof(strtok(NULL," \t\n\r\f")); - q[2] = atof(strtok(NULL," \t\n\r\f")); - - dynmat->getDMq(q); - dynmat->geteigen(egvs, 0); - printf("q-point: [%lg %lg %lg], ", q[0], q[1], q[2]); - printf("vibrational frequencies at this q-point:\n"); - for (int i = 0; i < ndim; ++i) printf("%lg ", egvs[i]); - printf("\n\n"); - } - -return; + q[0] = atof(strtok(str, " \t\n\r\f")); + q[1] = atof(strtok(NULL," \t\n\r\f")); + q[2] = atof(strtok(NULL," \t\n\r\f")); + + dynmat->getDMq(q); + dynmat->geteigen(egvs, 0); + printf("q-point: [%lg %lg %lg], ", q[0], q[1], q[2]); + printf("vibrational frequencies at this q-point:\n"); + for (int i = 0; i < ndim; ++i) printf("%lg ", egvs[i]); printf("\n\n"); + } + + return; } /* ---------------------------------------------------------------------------- @@ -428,45 +438,45 @@ return; * ---------------------------------------------------------------------------- */ void Phonon::vecanyq() { - char str[MAXLINE]; - double q[3], egvs[ndim]; - doublecomplex **eigvec = dynmat->DM_q; - printf("Please input the filename to output the result [eigvec.dat]: "); - if (count_words(fgets(str,MAXLINE,stdin)) < 1) strcpy(str,"eigvec.dat"); - FILE *fp = fopen(strtok(str," \t\n\r\f"), "w"); - - while ( 1 ){ - printf("Please input the q-point to compute the frequencies, q to exit: "); - if (count_words(fgets(str,MAXLINE,stdin)) < 3) break; - - q[0] = atof(strtok(str, " \t\n\r\f")); - q[1] = atof(strtok(NULL," \t\n\r\f")); - q[2] = atof(strtok(NULL," \t\n\r\f")); + char str[MAXLINE]; + double q[3], egvs[ndim]; + doublecomplex **eigvec = dynmat->DM_q; + printf("Please input the filename to output the result [eigvec.dat]: "); + if (count_words(fgets(str,MAXLINE,stdin)) < 1) strcpy(str,"eigvec.dat"); + FILE *fp = fopen(strtok(str," \t\n\r\f"), "w"); + + while ( 1 ){ + printf("Please input the q-point to compute the frequencies, q to exit: "); + if (count_words(fgets(str,MAXLINE,stdin)) < 3) break; - dynmat->getDMq(q); - dynmat->geteigen(egvs, 1); - fprintf(fp,"# q-point: [%lg %lg %lg], sysdim: %d, # of atoms per cell: %d\n", - q[0],q[1],q[2], sysdim, dynmat->nucell); - for (int i = 0; i < ndim; ++i){ - fprintf(fp,"# frequency %d at [%lg %lg %lg]: %lg\n",i+1,q[0],q[1],q[2],egvs[i]); - fprintf(fp,"# atom eigenvector : |e|\n"); - for (int j = 0; j < dynmat->nucell; ++j){ - int ipos = j * sysdim; - double sum = 0.; - fprintf(fp,"%d", j+1); - for (int idim = 0; idim < sysdim; ++idim){ - fprintf(fp," %lg %lg", eigvec[i][ipos+idim].r, eigvec[i][ipos+idim].i); - sum += eigvec[i][ipos+idim].r * eigvec[i][ipos+idim].r + eigvec[i][ipos+idim].i * eigvec[i][ipos+idim].i; - } - fprintf(fp," : %lg\n", sqrt(sum)); + q[0] = atof(strtok(str, " \t\n\r\f")); + q[1] = atof(strtok(NULL," \t\n\r\f")); + q[2] = atof(strtok(NULL," \t\n\r\f")); + + dynmat->getDMq(q); + dynmat->geteigen(egvs, 1); + fprintf(fp,"# q-point: [%lg %lg %lg], sysdim: %d, # of atoms per cell: %d\n", + q[0],q[1],q[2], sysdim, dynmat->nucell); + for (int i = 0; i < ndim; ++i){ + fprintf(fp,"# frequency %d at [%lg %lg %lg]: %lg\n",i+1,q[0],q[1],q[2],egvs[i]); + fprintf(fp,"# atom eigenvector : |e|\n"); + for (int j = 0; j < dynmat->nucell; ++j){ + int ipos = j * sysdim; + double sum = 0.; + fprintf(fp,"%d", j+1); + for (int idim = 0; idim < sysdim; ++idim){ + fprintf(fp," %lg %lg", eigvec[i][ipos+idim].r, eigvec[i][ipos+idim].i); + sum += eigvec[i][ipos+idim].r * eigvec[i][ipos+idim].r + eigvec[i][ipos+idim].i * eigvec[i][ipos+idim].i; + } + fprintf(fp," : %lg\n", sqrt(sum)); + } + fprintf(fp,"\n"); } fprintf(fp,"\n"); - } - fprintf(fp,"\n"); - } - fclose(fp); - eigvec = NULL; -return; + } + fclose(fp); + eigvec = NULL; + return; } /* ---------------------------------------------------------------------------- @@ -474,59 +484,59 @@ return; * ---------------------------------------------------------------------------- */ void Phonon::DMdisp() { - // ask the output file name and write the header. - char str[MAXLINE]; - - printf("Please input the filename to output the DM data [DMDisp.dat]: "); - if (count_words(fgets(str,MAXLINE,stdin)) < 1) strcpy(str, "DMDisp.dat"); - char *fname = strtok(str," \t\n\r\f"); - - FILE *fp = fopen(fname, "w"); fname = NULL; - fprintf(fp,"# q qr D\n"); - - // now the calculate the dispersion-like curve - double qstr[3], qend[3], q[3], qinc[3], qr=0., dq; - int nq = MAX(MAX(dynmat->nx,dynmat->ny),dynmat->nz)/2; - qend[0] = qend[1] = qend[2] = 0.; - - while ( 1 ){ - for (int i = 0; i < 3; ++i) qstr[i] = qend[i]; - - printf("\nPlease input the start q-point in unit of B1->B3, q to exit [%g %g %g]: ", qstr[0], qstr[1], qstr[2]); - int n = count_words(fgets(str,MAXLINE,stdin)); - char *ptr = strtok(str," \t\n\r\f"); - if ((n == 1) && (strcmp(ptr,"q") == 0)) break; - else if (n >= 3){ - qstr[0] = atof(ptr); - qstr[1] = atof(strtok(NULL," \t\n\r\f")); - qstr[2] = atof(strtok(NULL," \t\n\r\f")); - } - - do printf("Please input the end q-point in unit of B1->B3: "); - while (count_words(fgets(str,MAXLINE,stdin)) < 3); - qend[0] = atof(strtok(str," \t\n\r\f")); - qend[1] = atof(strtok(NULL," \t\n\r\f")); - qend[2] = atof(strtok(NULL," \t\n\r\f")); - - printf("Please input the # of points along the line [%d]: ", nq); - if (count_words(fgets(str,MAXLINE,stdin)) > 0) nq = atoi(strtok(str," \t\n\r\f")); - nq = MAX(nq,2); - - for (int i=0; i<3; i++) qinc[i] = (qend[i]-qstr[i])/double(nq-1); - dq = sqrt(qinc[0]*qinc[0]+qinc[1]*qinc[1]+qinc[2]*qinc[2]); - - for (int i = 0; i < 3; ++i) q[i] = qstr[i]; - for (int ii = 0; ii < nq; ++ii){ - dynmat->getDMq(q); - dynmat->writeDMq(q, qr, fp); - for (int i = 0; i < 3; ++i) q[i] += qinc[i]; - qr += dq; - } - qr -= dq; - } - fclose(fp); - -return; + // ask the output file name and write the header. + char str[MAXLINE]; + + printf("Please input the filename to output the DM data [DMDisp.dat]: "); + if (count_words(fgets(str,MAXLINE,stdin)) < 1) strcpy(str, "DMDisp.dat"); + char *fname = strtok(str," \t\n\r\f"); + + FILE *fp = fopen(fname, "w"); fname = NULL; + fprintf(fp,"# q qr D\n"); + + // now the calculate the dispersion-like curve + double qstr[3], qend[3], q[3], qinc[3], qr=0., dq; + int nq = MAX(MAX(dynmat->nx,dynmat->ny),dynmat->nz)/2; + qend[0] = qend[1] = qend[2] = 0.; + + while ( 1 ){ + for (int i = 0; i < 3; ++i) qstr[i] = qend[i]; + + printf("\nPlease input the start q-point in unit of B1->B3, q to exit [%g %g %g]: ", qstr[0], qstr[1], qstr[2]); + int n = count_words(fgets(str,MAXLINE,stdin)); + char *ptr = strtok(str," \t\n\r\f"); + if ((n == 1) && (strcmp(ptr,"q") == 0)) break; + else if (n >= 3){ + qstr[0] = atof(ptr); + qstr[1] = atof(strtok(NULL," \t\n\r\f")); + qstr[2] = atof(strtok(NULL," \t\n\r\f")); + } + + do printf("Please input the end q-point in unit of B1->B3: "); + while (count_words(fgets(str,MAXLINE,stdin)) < 3); + qend[0] = atof(strtok(str," \t\n\r\f")); + qend[1] = atof(strtok(NULL," \t\n\r\f")); + qend[2] = atof(strtok(NULL," \t\n\r\f")); + + printf("Please input the # of points along the line [%d]: ", nq); + if (count_words(fgets(str,MAXLINE,stdin)) > 0) nq = atoi(strtok(str," \t\n\r\f")); + nq = MAX(nq,2); + + for (int i=0; i<3; i++) qinc[i] = (qend[i]-qstr[i])/double(nq-1); + dq = sqrt(qinc[0]*qinc[0]+qinc[1]*qinc[1]+qinc[2]*qinc[2]); + + for (int i = 0; i < 3; ++i) q[i] = qstr[i]; + for (int ii = 0; ii < nq; ++ii){ + dynmat->getDMq(q); + dynmat->writeDMq(q, qr, fp); + for (int i = 0; i < 3; ++i) q[i] += qinc[i]; + qr += dq; + } + qr -= dq; + } + fclose(fp); + + return; } /* ---------------------------------------------------------------------------- @@ -534,36 +544,35 @@ return; * ---------------------------------------------------------------------------- */ void Phonon::smooth(double *array, const int npt) { - if (npt < 4) return; - - int nlag = npt/4; - - double *tmp, *table; - memory->create(tmp, npt, "smooth:tmp"); - memory->create(table, nlag+1, "smooth:table"); - - double fnorm = -1.; - double sigma = 4., fac = 1./(sigma*sigma); - for (int jj = 0; jj <= nlag; ++jj){ - table[jj] = exp(-double(jj*jj)*fac); - fnorm += table[jj]; - } - fnorm = 1./fnorm; - - for (int i = 0; i < npt; ++i){ - tmp[i] = 0.; - for (int jj = -nlag; jj <= nlag; ++jj){ - int j = (i+jj+npt)%npt; // assume periodical data - - tmp [i] += array[j]*table[abs(jj)]; - } - } - for (int i = 0; i < npt; ++i) array[i] = tmp[i]*fnorm; - - memory->destroy(tmp); - memory->destroy(table); - -return; + if (npt < 4) return; + + int nlag = npt/4; + + double *tmp, *table; + memory->create(tmp, npt, "smooth:tmp"); + memory->create(table, nlag+1, "smooth:table"); + + double fnorm = -1.; + double sigma = 4., fac = 1./(sigma*sigma); + for (int jj = 0; jj <= nlag; ++jj){ + table[jj] = exp(-double(jj*jj)*fac); + fnorm += table[jj]; + } + fnorm = 1./fnorm; + + for (int i = 0; i < npt; ++i){ + tmp[i] = 0.; + for (int jj = -nlag; jj <= nlag; ++jj){ + int j = (i+jj+npt)%npt; // assume periodical data + tmp [i] += array[j]*table[abs(jj)]; + } + } + for (int i = 0; i < npt; ++i) array[i] = tmp[i]*fnorm; + + memory->destroy(tmp); + memory->destroy(table); + + return; } /* ---------------------------------------------------------------------------- @@ -571,63 +580,63 @@ return; * ---------------------------------------------------------------------------- */ void Phonon::therm() { - // get frequencies on a q-mesh - QMesh(); - ComputeAll(); + // get frequencies on a q-mesh + QMesh(); + ComputeAll(); + + // get the filename to output thermal properties + char str[MAXLINE]; - // get the filename to output thermal properties - char str[MAXLINE]; - - printf("\nPlease input the filename to output thermal properties [therm.dat]:"); - if (count_words(fgets(str,MAXLINE,stdin)) < 1) strcpy(str, "therm.dat"); - char *fname = strtok(str," \t\n\r\f"); - FILE *fp = fopen(fname, "a"); fname = NULL; - // header line - fprintf(fp,"#Temp Uvib Svib Fvib ZPE Cvib\n"); - fprintf(fp,"# K eV Kb eV eV Kb\n"); - - // constants J.s J/K J - const double h = 6.62606896e-34, Kb = 1.380658e-23, eV = 1.60217733e-19; - - // first temperature - double T = dynmat->Tmeasure; - do { - // constants under the same temperature; assuming angular frequency in THz - double h_o_KbT = h/(Kb*T)*1.e12, KbT_in_eV = Kb*T/eV; - - double Uvib = 0., Svib = 0., Fvib = 0., Cvib = 0., ZPE = 0.; - for (int iq = 0; iq < nq; ++iq){ - double Utmp = 0., Stmp = 0., Ftmp = 0., Ztmp = 0., Ctmp = 0.; - for (int i = 0; i < ndim; ++i){ - if (eigs[iq][i] <= 0.) continue; - double x = eigs[iq][i] * h_o_KbT; - double expterm = 1./(exp(x)-1.); - Stmp += x*expterm - log(1.-exp(-x)); - Utmp += (0.5+expterm)*x; - Ftmp += log(2.*sinh(0.5*x)); - Ctmp += x*x*exp(x)*expterm*expterm; - Ztmp += 0.5*h*eigs[iq][i]; + printf("\nPlease input the filename to output thermal properties [therm.dat]:"); + if (count_words(fgets(str,MAXLINE,stdin)) < 1) strcpy(str, "therm.dat"); + char *fname = strtok(str," \t\n\r\f"); + FILE *fp = fopen(fname, "a"); fname = NULL; + // header line + fprintf(fp,"#Temp Uvib Svib Fvib ZPE Cvib\n"); + fprintf(fp,"# K eV Kb eV eV Kb\n"); + + // constants J.s J/K J + const double h = 6.62606896e-34, Kb = 1.380658e-23, eV = 1.60217733e-19; + + // first temperature + double T = dynmat->Tmeasure; + do { + // constants under the same temperature; assuming angular frequency in THz + double h_o_KbT = h/(Kb*T)*1.e12, KbT_in_eV = Kb*T/eV; + + double Uvib = 0., Svib = 0., Fvib = 0., Cvib = 0., ZPE = 0.; + for (int iq = 0; iq < nq; ++iq){ + double Utmp = 0., Stmp = 0., Ftmp = 0., Ztmp = 0., Ctmp = 0.; + for (int i = 0; i < ndim; ++i){ + if (eigs[iq][i] <= 0.) continue; + double x = eigs[iq][i] * h_o_KbT; + double expterm = 1./(exp(x)-1.); + Stmp += x*expterm - log(1.-exp(-x)); + Utmp += (0.5+expterm)*x; + Ftmp += log(2.*sinh(0.5*x)); + Ctmp += x*x*exp(x)*expterm*expterm; + Ztmp += 0.5*h*eigs[iq][i]; + } + Svib += wt[iq]*Stmp; + Uvib += wt[iq]*Utmp; + Fvib += wt[iq]*Ftmp; + Cvib += wt[iq]*Ctmp; + ZPE += wt[iq]*Ztmp; } - Svib += wt[iq]*Stmp; - Uvib += wt[iq]*Utmp; - Fvib += wt[iq]*Ftmp; - Cvib += wt[iq]*Ctmp; - ZPE += wt[iq]*Ztmp; - } - Uvib *= KbT_in_eV; - Fvib *= KbT_in_eV; - ZPE /= eV*1.e-12; - // output result under current temperature - fprintf(fp,"%lg %lg %lg %lg %lg %lg\n", T, Uvib, Svib, Fvib, ZPE, Cvib); - - printf("Please input the desired temperature (K), enter to exit: "); - if (count_words(fgets(str,MAXLINE,stdin)) < 1) break; - T = atof(strtok(str," \t\n\r\f")); - - } while (T > 0.); - fclose(fp); - -return; + Uvib *= KbT_in_eV; + Fvib *= KbT_in_eV; + ZPE /= eV*1.e-12; + // output result under current temperature + fprintf(fp,"%lg %lg %lg %lg %lg %lg\n", T, Uvib, Svib, Fvib, ZPE, Cvib); + + printf("Please input the desired temperature (K), enter to exit: "); + if (count_words(fgets(str,MAXLINE,stdin)) < 1) break; + T = atof(strtok(str," \t\n\r\f")); + + } while (T > 0.); + fclose(fp); + + return; } /* ---------------------------------------------------------------------------- @@ -635,114 +644,114 @@ return; * ---------------------------------------------------------------------------- */ void Phonon::local_therm() { - char str[MAXLINE]; - printf("\nWould you like to compute the local thermal properties (y/n)[n]: "); - if (count_words(fgets(str,MAXLINE,stdin)) < 1) return; - char *ptr = strtok(str," \t\n\r\f"); - if (strcmp(ptr,"y") != 0 && strcmp(ptr, "Y") != 0 && strcmp(ptr, "yes") != 0) return; - - printf("Please input the filename to output vibrational thermal info [localtherm.dat]: "); - if (count_words(fgets(str,MAXLINE,stdin)) < 1) strcpy(str, "localtherm.dat"); - - FILE *fp = fopen(strtok(str," \t\n\r\f"), "w"); - fprintf(fp,"# atom Temp U_vib (eV) S_vib (kB) F_vib (eV) C_vib (kB) ZPE (eV)\n"); - fprintf(fp,"# ------------ ------------ ----------- ----------- ------------\n"); - fprintf(fp,"# Ux Uy Uz Ut Sx Sy Sz St Fx Fy Fz Ft Cx Cy Cz Ct Zx Zy Zz Zt\n"); - fprintf(fp,"# 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22\n"); - fprintf(fp,"#-------------------------------------------------------------------------------\n"); - - double **Uvib, **Svib, **Fvib, **Cvib, **ZPE; - memory->create(Uvib,nlocal,sysdim,"local_therm:Uvib"); - memory->create(Svib,nlocal,sysdim,"local_therm:Svib"); - memory->create(Fvib,nlocal,sysdim,"local_therm:Fvib"); - memory->create(Cvib,nlocal,sysdim,"local_therm:Cvib"); - memory->create(ZPE ,nlocal,sysdim,"local_therm:ZPE"); - // constants J.s J/K J - const double h = 6.62606896e-34, Kb = 1.380658e-23, eV = 1.60217733e-19; - double T = dynmat->Tmeasure; - while ( 1 ){ - printf("\nPlease input the temperature at which to evaluate the local vibrational\n"); - printf("thermal properties, non-positive number to exit [%g]: ", T); - if (count_words(fgets(str,MAXLINE,stdin)) > 0){ - T = atoi(strtok(str," \t\n\r\f")); - if (T <= 0.) break; - } - // constants under the same temperature; assuming angular frequency in THz - double h_o_KbT = h/(Kb*T)*1.e12, KbT_in_eV = Kb*T/eV; - - for (int i = 0; i create(Uvib,nlocal,sysdim,"local_therm:Uvib"); + memory->create(Svib,nlocal,sysdim,"local_therm:Svib"); + memory->create(Fvib,nlocal,sysdim,"local_therm:Fvib"); + memory->create(Cvib,nlocal,sysdim,"local_therm:Cvib"); + memory->create(ZPE ,nlocal,sysdim,"local_therm:ZPE"); + // constants J.s J/K J + const double h = 6.62606896e-34, Kb = 1.380658e-23, eV = 1.60217733e-19; + double T = dynmat->Tmeasure; + while ( 1 ){ + printf("\nPlease input the temperature at which to evaluate the local vibrational\n"); + printf("thermal properties, non-positive number to exit [%g]: ", T); + if (count_words(fgets(str,MAXLINE,stdin)) > 0){ + T = atoi(strtok(str," \t\n\r\f")); + if (T <= 0.) break; + } + // constants under the same temperature; assuming angular frequency in THz + double h_o_KbT = h/(Kb*T)*1.e12, KbT_in_eV = Kb*T/eV; + for (int i = 0; i nx, ny = dynmat->ny, nz = dynmat->nz; - printf("\nThe q-mesh size from the read dynamical matrix is: %d x %d x %d\n", nx, ny, nz); - printf("A denser mesh can be interpolated, but NOTE a too dense mesh can cause segmentation fault.\n"); - printf("Please input your desired q-mesh size [%d %d %d]: ", nx, ny, nz); - if (count_words(fgets(str,MAXLINE,stdin)) >= 3){ - nx = atoi(strtok(str," \t\n\r\f")); - ny = atoi(strtok(NULL," \t\n\r\f")); - nz = atoi(strtok(NULL," \t\n\r\f")); - } - if (nx < 1||ny < 1||nz < 1) return; - if (dynmat->nx == 1) nx = 1; - if (dynmat->ny == 1) ny = 1; - if (dynmat->nz == 1) nz = 1; - + // ask for mesh info + char str[MAXLINE]; + int nx = dynmat->nx, ny = dynmat->ny, nz = dynmat->nz; + printf("\nThe q-mesh size from the read dynamical matrix is: %d x %d x %d\n", nx, ny, nz); + printf("A denser mesh can be interpolated, but NOTE a too dense mesh can cause segmentation fault.\n"); + printf("Please input your desired q-mesh size [%d %d %d]: ", nx, ny, nz); + if (count_words(fgets(str,MAXLINE,stdin)) >= 3){ + nx = atoi(strtok(str," \t\n\r\f")); + ny = atoi(strtok(NULL," \t\n\r\f")); + nz = atoi(strtok(NULL," \t\n\r\f")); + } + if (nx < 1||ny < 1||nz < 1) return; + if (dynmat->nx == 1) nx = 1; + if (dynmat->ny == 1) ny = 1; + if (dynmat->nz == 1) nz = 1; + #ifdef UseSPG - // ask method to generate q-points - int method = 2; - printf("Please select your method to generate the q-points:\n"); - printf(" 1. uniform;\n 2. Monkhost-Pack mesh;\nYour choice [2]: "); - if (count_words(fgets(str,MAXLINE,stdin)) > 0) method = atoi(strtok(str," \t\n\r\f")); - method = 2 - method%2; - printf("Your selection: %d\n", method); + // ask method to generate q-points + int method = 2; + printf("Please select your method to generate the q-points:\n"); + printf(" 1. uniform;\n 2. Monkhost-Pack mesh;\nYour choice [2]: "); + if (count_words(fgets(str,MAXLINE,stdin)) > 0) method = atoi(strtok(str," \t\n\r\f")); + method = 2 - method%2; + printf("Your selection: %d\n", method); #endif - memory->destroy(wt); - memory->destroy(qpts); + memory->destroy(wt); + memory->destroy(qpts); #ifdef UseSPG - if (method == 1){ + if (method == 1){ #endif - nq = nx*ny*nz; - double w = 1./double(nq); - memory->create(wt, nq, "QMesh:wt"); - memory->create(qpts, nq, 3, "QMesh:qpts"); - - int iq = 0; - for (int i = 0; i < nx; ++i) - for (int j = 0; j < ny; ++j) - for (int k = 0; k < nz; ++k){ - qpts[iq][0] = double(i)/double(nx); - qpts[iq][1] = double(j)/double(ny); - qpts[iq][2] = double(k)/double(nz); - wt[iq++] = w; - } -#ifdef UseSPG - } else { - if (atpos == NULL) memory->create(atpos, dynmat->nucell,3,"QMesh:atpos"); - if (attyp == NULL) memory->create(attyp, dynmat->nucell, "QMesh:attyp"); - - num_atom = dynmat->nucell; - // set default, in case system dimension under study is not 3. - for (int i = 0; i < dynmat->nucell; ++i) - for (int idim = 0; idim < 3; ++idim) atpos[i][idim] = 0.; - for (int i = 0; i < 3; ++i) - for (int j = 0; j < 3; ++j) latvec[i][j] = 0.; - for (int i = 0; i < 3; ++i) latvec[i][i] = 1.; - - // get atomic type info - for (int i = 0; i < num_atom; ++i) attyp[i] = dynmat->attyp[i]; - - // get unit cell vector info - int ndim = 0; - for (int idim = 0; idim < 3; ++idim) - for (int jdim = 0; jdim < 3; ++jdim) latvec[jdim][idim] = dynmat->basevec[ndim++]; - - // get atom position in unit cell; fractional - for (int i = 0; i < num_atom; ++i) - for (int idim = 0; idim < sysdim; ++idim) atpos[i][idim] = dynmat->basis[i][idim]; - - // display the unit cell info read - printf("\n");for (int ii = 0; ii < 80; ++ii) printf("="); printf("\n"); - printf("The basis vectors of the unit cell:\n"); - for (int idim = 0; idim < 3; ++idim) printf(" A%d = %lg %lg %lg\n", idim+1, latvec[0][idim], latvec[1][idim], latvec[2][idim]); - printf("Atom(s) in the unit cell:\n"); - printf(" No. type sx sy sz\n"); - for (int i = 0; i < MIN(num_atom, NUMATOM); ++i) printf(" %d %d %lg %lg %lg\n", i+1, attyp[i], atpos[i][0], atpos[i][1], atpos[i][2]); - if (num_atom > NUMATOM) printf(" ... (%d atoms omitted.)\n", num_atom - NUMATOM); - - int mesh[3], shift[3], is_time_reversal = 0; - mesh[0] = nx; mesh[1] = ny; mesh[2] = nz; - shift[0] = shift[1] = shift[2] = 0; - int num_grid = mesh[0]*mesh[1]*mesh[2]; - int grid_point[num_grid][3], map[num_grid]; - double symprec = 1.e-4, pos[num_atom][3]; - - for (int i = 0; i < num_atom; ++i) - for (int j = 0; j < 3; ++j) pos[i][j] = atpos[i][j]; - - - // if spglib 0.7.1 is used - // nq = spg_get_ir_reciprocal_mesh(grid_point, map, num_grid, mesh, shift, is_time_reversal, latvec, pos, attyp, num_atom, symprec); - - // if spglib >= 1.0.3 is used - nq = spg_get_ir_reciprocal_mesh(grid_point, map, mesh, shift, is_time_reversal, latvec, pos, attyp, num_atom, symprec); - - memory->create(wt, nq, "QMesh:wt"); - memory->create(qpts, nq,3,"QMesh:qpts"); - - int *iq2idx = new int[num_grid]; - int numq = 0; - for (int i = 0; i < num_grid; ++i){ - int iq = map[i]; - if (iq == i) iq2idx[iq] = numq++; - } - for (int iq = 0; iq < nq; ++iq) wt[iq] = 0.; - numq = 0; - for (int i = 0; i < num_grid; ++i){ - int iq = map[i]; - if (iq == i){ - qpts[numq][0] = double(grid_point[i][0])/double(mesh[0]); - qpts[numq][1] = double(grid_point[i][1])/double(mesh[1]); - qpts[numq][2] = double(grid_point[i][2])/double(mesh[2]); - numq++; + nq = nx*ny*nz; + double w = 1./double(nq); + memory->create(wt, nq, "QMesh:wt"); + memory->create(qpts, nq, 3, "QMesh:qpts"); + + int iq = 0; + for (int i = 0; i < nx; ++i) + for (int j = 0; j < ny; ++j) + for (int k = 0; k < nz; ++k){ + qpts[iq][0] = double(i)/double(nx); + qpts[iq][1] = double(j)/double(ny); + qpts[iq][2] = double(k)/double(nz); + wt[iq++] = w; } - wt[iq2idx[iq]] += 1.; - } - delete []iq2idx; - - double wsum = 0.; - for (int iq = 0; iq < nq; ++iq) wsum += wt[iq]; - for (int iq = 0; iq < nq; ++iq) wt[iq] /= wsum; - - } +#ifdef UseSPG + } else { + if (atpos == NULL) memory->create(atpos, dynmat->nucell,3,"QMesh:atpos"); + if (attyp == NULL) memory->create(attyp, dynmat->nucell, "QMesh:attyp"); + + num_atom = dynmat->nucell; + // set default, in case system dimension under study is not 3. + for (int i = 0; i < dynmat->nucell; ++i) + for (int idim = 0; idim < 3; ++idim) atpos[i][idim] = 0.; + for (int i = 0; i < 3; ++i) + for (int j = 0; j < 3; ++j) latvec[i][j] = 0.; + for (int i = 0; i < 3; ++i) latvec[i][i] = 1.; + + // get atomic type info + for (int i = 0; i < num_atom; ++i) attyp[i] = dynmat->attyp[i]; + + // get unit cell vector info + int ndim = 0; + for (int idim = 0; idim < 3; ++idim) + for (int jdim = 0; jdim < 3; ++jdim) latvec[jdim][idim] = dynmat->basevec[ndim++]; + + // get atom position in unit cell; fractional + for (int i = 0; i < num_atom; ++i) + for (int idim = 0; idim < sysdim; ++idim) atpos[i][idim] = dynmat->basis[i][idim]; + + // display the unit cell info read + printf("\n");for (int ii = 0; ii < 80; ++ii) printf("="); printf("\n"); + printf("The basis vectors of the unit cell:\n"); + for (int idim = 0; idim < 3; ++idim) + printf(" A%d = %lg %lg %lg\n", idim+1, latvec[0][idim], latvec[1][idim], latvec[2][idim]); + printf("Atom(s) in the unit cell:\n"); + printf(" No. type sx sy sz\n"); + for (int i = 0; i < MIN(num_atom, NUMATOM); ++i) + printf(" %d %d %lg %lg %lg\n", i+1, attyp[i], atpos[i][0], atpos[i][1], atpos[i][2]); + if (num_atom > NUMATOM) printf(" ... (%d atoms omitted.)\n", num_atom - NUMATOM); + + int mesh[3], shift[3], is_time_reversal = 0; + mesh[0] = nx; mesh[1] = ny; mesh[2] = nz; + shift[0] = shift[1] = shift[2] = 0; + int num_grid = mesh[0]*mesh[1]*mesh[2]; + int grid_point[num_grid][3], map[num_grid]; + double symprec = 1.e-4, pos[num_atom][3]; + + for (int i = 0; i < num_atom; ++i) + for (int j = 0; j < 3; ++j) pos[i][j] = atpos[i][j]; + + // if spglib >= 1.0.3 is used + nq = spg_get_ir_reciprocal_mesh(grid_point, map, mesh, shift, is_time_reversal, latvec, pos, attyp, num_atom, symprec); + + memory->create(wt, nq, "QMesh:wt"); + memory->create(qpts, nq,3,"QMesh:qpts"); + + int *iq2idx = new int[num_grid]; + int numq = 0; + for (int i = 0; i < num_grid; ++i){ + int iq = map[i]; + if (iq == i) iq2idx[iq] = numq++; + } + for (int iq = 0; iq < nq; ++iq) wt[iq] = 0.; + numq = 0; + for (int i = 0; i < num_grid; ++i){ + int iq = map[i]; + if (iq == i){ + qpts[numq][0] = double(grid_point[i][0])/double(mesh[0]); + qpts[numq][1] = double(grid_point[i][1])/double(mesh[1]); + qpts[numq][2] = double(grid_point[i][2])/double(mesh[2]); + numq++; + } + wt[iq2idx[iq]] += 1.; + } + delete []iq2idx; + + double wsum = 0.; + for (int iq = 0; iq < nq; ++iq) wsum += wt[iq]; + for (int iq = 0; iq < nq; ++iq) wt[iq] /= wsum; + + } #endif - printf("Your new q-mesh size would be: %d x %d x %d => %d points\n", nx,ny,nz,nq); + printf("Your new q-mesh size would be: %d x %d x %d => %d points\n", nx,ny,nz,nq); -return; + return; } /* ---------------------------------------------------------------------------- @@ -887,113 +894,113 @@ return; * ---------------------------------------------------------------------------- */ void Phonon::ldos_egv() { - // get local position info - char str[MAXLINE], *ptr; - printf("\nThe # of atoms per cell is: %d, please input the atom IDs to compute\n", dynmat->nucell); - printf("local PDOS, IDs begin with 0: "); - int nmax = count_words(fgets(str,MAXLINE,stdin)); - if (nmax < 1) return; - - memory->destroy(locals); - memory->create(locals, nmax, "ldos_egv:locals"); - - nlocal = 0; - ptr = strtok(str," \t\n\r\f"); - while (ptr != NULL){ - int id = atoi(ptr); - if (id >= 0 && id < dynmat->nucell) locals[nlocal++] = id; - - ptr = strtok(NULL," \t\n\r\f"); - } - if (nlocal < 1) return; - - printf("Local PDOS for atom(s):"); - for (int i = 0; i < nlocal; ++i) printf(" %d", locals[i]); - printf(" will be computed.\n"); - - fmin = 0.; fmax = 10.; - printf("Please input the freqency (nv, THz) range to compute PDOS [%g %g]: ", fmin, fmax); - if (count_words(fgets(str,MAXLINE,stdin)) >= 2) { - fmin = atof(strtok(str," \t\n\r\f")); - fmax = atof(strtok(NULL," \t\n\r\f")); - } - if (fmax < 0. || fmax < fmin) return; - - ndos = 201; - printf("Please input your desired # of points in PDOS [%d]: ", ndos); - if (count_words(fgets(str,MAXLINE,stdin)) > 0) ndos = atoi(strtok(str," \t\n\r\f")); - if (ndos < 2) return; - ndos += (ndos+1)%2; - - df = (fmax-fmin)/double(ndos-1); - rdf = 1./df; - - // get the q-points - QMesh(); - - // allocate memory for DOS and LDOS - memory->destroy(dos); - memory->destroy(ldos); - - memory->create(dos, ndos,"ldos_egv:dos"); - memory->create(ldos,nlocal,ndos,sysdim,"ldos_egv:ldos"); - - for (int i = 0; i < ndos; ++i) dos[i] = 0.; - - for (int ilocal = 0; ilocal < nlocal; ++ilocal) - for (int i = 0; i < ndos; ++i) - for (int idim = 0; idim < sysdim; ++idim) ldos[ilocal][i][idim] = 0.; - - int nprint; - if (nq > 10) nprint = nq/10; - else nprint = 1; - Timer *time = new Timer(); - - // memory and pointer for eigenvalues and eigenvectors - double egval[ndim], offset=fmin-0.5*df; - doublecomplex **egvec = dynmat->DM_q; - - printf("\nNow to compute the phonons and DOSs "); fflush(stdout); - for (int iq = 0; iq < nq; ++iq){ - if ((iq+1)%nprint == 0) {printf("."); fflush(stdout);} - - dynmat->getDMq(qpts[iq], &wt[iq]); - if (wt[iq] <= 0.) continue; - - dynmat->geteigen(&egval[0], 1); - - for (int idim = 0; idim < ndim; ++idim){ - int hit = int((egval[idim] - offset)*rdf); - if (hit >= 0 && hit nucell); + printf("local PDOS, IDs begin with 0: "); + int nmax = count_words(fgets(str,MAXLINE,stdin)); + if (nmax < 1) return; + + memory->destroy(locals); + memory->create(locals, nmax, "ldos_egv:locals"); + + nlocal = 0; + ptr = strtok(str," \t\n\r\f"); + while (ptr != NULL){ + int id = atoi(ptr); + if (id >= 0 && id < dynmat->nucell) locals[nlocal++] = id; + + ptr = strtok(NULL," \t\n\r\f"); + } + if (nlocal < 1) return; + + printf("Local PDOS for atom(s):"); + for (int i = 0; i < nlocal; ++i) printf(" %d", locals[i]); + printf(" will be computed.\n"); + + fmin = 0.; fmax = 10.; + printf("Please input the freqency (nv, THz) range to compute PDOS [%g %g]: ", fmin, fmax); + if (count_words(fgets(str,MAXLINE,stdin)) >= 2) { + fmin = atof(strtok(str," \t\n\r\f")); + fmax = atof(strtok(NULL," \t\n\r\f")); + } + if (fmax < 0. || fmax < fmin) return; + + ndos = 201; + printf("Please input your desired # of points in PDOS [%d]: ", ndos); + if (count_words(fgets(str,MAXLINE,stdin)) > 0) ndos = atoi(strtok(str," \t\n\r\f")); + if (ndos < 2) return; + ndos += (ndos+1)%2; + + df = (fmax-fmin)/double(ndos-1); + rdf = 1./df; + + // get the q-points + QMesh(); + + // allocate memory for DOS and LDOS + memory->destroy(dos); + memory->destroy(ldos); + + memory->create(dos, ndos,"ldos_egv:dos"); + memory->create(ldos,nlocal,ndos,sysdim,"ldos_egv:ldos"); + + for (int i = 0; i < ndos; ++i) dos[i] = 0.; + + for (int ilocal = 0; ilocal < nlocal; ++ilocal) + for (int i = 0; i < ndos; ++i) + for (int idim = 0; idim < sysdim; ++idim) ldos[ilocal][i][idim] = 0.; + + int nprint; + if (nq > 10) nprint = nq/10; + else nprint = 1; + Timer *time = new Timer(); + + // memory and pointer for eigenvalues and eigenvectors + double egval[ndim], offset=fmin-0.5*df; + doublecomplex **egvec = dynmat->DM_q; + + printf("\nNow to compute the phonons and DOSs "); fflush(stdout); + for (int iq = 0; iq < nq; ++iq){ + if ((iq+1)%nprint == 0) {printf("."); fflush(stdout);} + + dynmat->getDMq(qpts[iq], &wt[iq]); + if (wt[iq] <= 0.) continue; + + dynmat->geteigen(&egval[0], 1); + + for (int idim = 0; idim < ndim; ++idim){ + int hit = int((egval[idim] - offset)*rdf); + if (hit >= 0 && hit stop(); time->print(); delete time; - - // to write the DOSes - writeDOS(); - writeLDOS(); - - // evaluate the local vibrational thermal properties optionally - local_therm(); - -return; + } + egvec = NULL; + printf("Done!\nNow to normalize the DOSs ..."); fflush(stdout); + + // normalize the measure DOS and LDOS + Normalize(); + printf("Done! "); + time->stop(); time->print(); delete time; + + // to write the DOSes + writeDOS(); + writeLDOS(); + + // evaluate the local vibrational thermal properties optionally + local_therm(); + + return; } /* ---------------------------------------------------------------------------- @@ -1001,27 +1008,26 @@ return; * ---------------------------------------------------------------------------- */ void Phonon::ShowCell() { - printf("\n"); - for (int i = 0; i < 30; ++i) printf("="); - printf(" Unit Cell Info "); - for (int i = 0; i < 30; ++i) printf("="); - printf("\n"); - printf("Number of atoms in the unit cell: %d\n", dynmat->nucell); - printf("Basis vectors of the unit cell:\n"); - printf(" %15.8f %15.8f %15.8f\n", dynmat->basevec[0], dynmat->basevec[1], dynmat->basevec[2]); - printf(" %15.8f %15.8f %15.8f\n", dynmat->basevec[3], dynmat->basevec[4], dynmat->basevec[5]); - printf(" %15.8f %15.8f %15.8f\n", dynmat->basevec[6], dynmat->basevec[7], dynmat->basevec[8]); - printf("Basis vectors of the reciprocal:\n"); - printf(" %15.8f %15.8f %15.8f\n", dynmat->ibasevec[0], dynmat->ibasevec[1], dynmat->ibasevec[2]); - printf(" %15.8f %15.8f %15.8f\n", dynmat->ibasevec[3], dynmat->ibasevec[4], dynmat->ibasevec[5]); - printf(" %15.8f %15.8f %15.8f\n", dynmat->ibasevec[6], dynmat->ibasevec[7], dynmat->ibasevec[8]); - printf("Atomic type and fractional coordinates:\n"); - for (int i = 0; i < dynmat->nucell; ++i) - printf("%4d %12.8f %12.8f %12.8f\n", dynmat->attyp[i], dynmat->basis[i][0], dynmat->basis[i][1], dynmat->basis[i][2]); - for (int i = 0; i < 80; ++i) printf("="); - printf("\n"); - -return; + printf("\n"); + for (int i = 0; i < 30; ++i) printf("="); + printf(" Unit Cell Info "); + for (int i = 0; i < 30; ++i) printf("="); printf("\n"); + printf("Number of atoms in the unit cell: %d\n", dynmat->nucell); + printf("Basis vectors of the unit cell:\n"); + printf(" %15.8f %15.8f %15.8f\n", dynmat->basevec[0], dynmat->basevec[1], dynmat->basevec[2]); + printf(" %15.8f %15.8f %15.8f\n", dynmat->basevec[3], dynmat->basevec[4], dynmat->basevec[5]); + printf(" %15.8f %15.8f %15.8f\n", dynmat->basevec[6], dynmat->basevec[7], dynmat->basevec[8]); + printf("Basis vectors of the reciprocal:\n"); + printf(" %15.8f %15.8f %15.8f\n", dynmat->ibasevec[0], dynmat->ibasevec[1], dynmat->ibasevec[2]); + printf(" %15.8f %15.8f %15.8f\n", dynmat->ibasevec[3], dynmat->ibasevec[4], dynmat->ibasevec[5]); + printf(" %15.8f %15.8f %15.8f\n", dynmat->ibasevec[6], dynmat->ibasevec[7], dynmat->ibasevec[8]); + printf("Atomic type and fractional coordinates:\n"); + for (int i = 0; i < dynmat->nucell; ++i) + printf("%4d %12.8f %12.8f %12.8f\n", dynmat->attyp[i], dynmat->basis[i][0], dynmat->basis[i][1], dynmat->basis[i][2]); + for (int i = 0; i < 80; ++i) printf("="); + printf("\n"); + + return; } /* ---------------------------------------------------------------------------- @@ -1030,31 +1036,31 @@ return; * ---------------------------------------------------------------------------- */ void Phonon::Normalize() { - double odd, even, sum; - if (dos){ - odd = even = 0.; - for (int i = 1; i < ndos-1; i +=2) odd += dos[i]; - for (int i = 2; i < ndos-1; i +=2) even += dos[i]; - sum = dos[0] + dos[ndos-1]; - sum += 4.*odd + 2.*even; - sum = 3.*rdf/sum; - for (int i = 0; i < ndos; ++i) dos[i] *= sum; - } - - if (ldos){ - for (int ilocal = 0; ilocal < nlocal; ++ilocal) - for (int idim = 0; idim < sysdim; ++idim){ + double odd, even, sum; + if (dos){ odd = even = 0.; - for (int i = 1; i < ndos-1; i += 2) odd += ldos[ilocal][i][idim]; - for (int i = 2; i < ndos-1; i += 2) even += ldos[ilocal][i][idim]; - sum = ldos[ilocal][0][idim] + ldos[ilocal][ndos-1][idim]; + for (int i = 1; i < ndos-1; i +=2) odd += dos[i]; + for (int i = 2; i < ndos-1; i +=2) even += dos[i]; + sum = dos[0] + dos[ndos-1]; sum += 4.*odd + 2.*even; sum = 3.*rdf/sum; - for (int i = 0; i < ndos; ++i) ldos[ilocal][i][idim] *= sum; - } - } - -return; + for (int i = 0; i < ndos; ++i) dos[i] *= sum; + } + + if (ldos){ + for (int ilocal = 0; ilocal < nlocal; ++ilocal) + for (int idim = 0; idim < sysdim; ++idim){ + odd = even = 0.; + for (int i = 1; i < ndos-1; i += 2) odd += ldos[ilocal][i][idim]; + for (int i = 2; i < ndos-1; i += 2) even += ldos[ilocal][i][idim]; + sum = ldos[ilocal][0][idim] + ldos[ilocal][ndos-1][idim]; + sum += 4.*odd + 2.*even; + sum = 3.*rdf/sum; + for (int i = 0; i < ndos; ++i) ldos[ilocal][i][idim] *= sum; + } + } + + return; } /* ---------------------------------------------------------------------------- @@ -1062,26 +1068,26 @@ return; * ---------------------------------------------------------------------------- */ void Phonon::ComputeAll() { - int nprint; - if (nq > 10) nprint = nq/10; - else nprint = 1; - Timer *time = new Timer(); - - printf("\nNow to compute the phonons "); fflush(stdout); - // now to calculate the frequencies at all q-points - memory->destroy(eigs); - memory->create(eigs, nq,ndim,"QMesh_eigs"); + int nprint; + if (nq > 10) nprint = nq/10; + else nprint = 1; + Timer *time = new Timer(); + + printf("\nNow to compute the phonons "); fflush(stdout); + // now to calculate the frequencies at all q-points + memory->destroy(eigs); + memory->create(eigs, nq,ndim,"QMesh_eigs"); + + for (int iq = 0; iq < nq; ++iq){ + if ((iq+1)%nprint == 0) {printf("."); fflush(stdout);} - for (int iq = 0; iq < nq; ++iq){ - if ((iq+1)%nprint == 0) {printf("."); fflush(stdout);} - - dynmat->getDMq(qpts[iq], &wt[iq]); - if (wt[iq] > 0.) dynmat->geteigen(eigs[iq], 0); - } - printf("Done!\n"); - time->stop(); time->print(); delete time; - -return; + dynmat->getDMq(qpts[iq], &wt[iq]); + if (wt[iq] > 0.) dynmat->geteigen(eigs[iq], 0); + } + printf("Done!\n"); + time->stop(); time->print(); delete time; + + return; } /*------------------------------------------------------------------------------ @@ -1089,23 +1095,23 @@ return; *----------------------------------------------------------------------------*/ int Phonon::count_words(const char *line) { - int n = strlen(line) + 1; - char *copy; - memory->create(copy, n, "count_words:copy"); - strcpy(copy,line); - - char *ptr; - if ((ptr = strchr(copy,'#'))) *ptr = '\0'; - - if (strtok(copy," \t\n\r\f") == NULL) { - memory->destroy(copy); - return 0; - } - n = 1; - while (strtok(NULL," \t\n\r\f")) n++; - - memory->destroy(copy); - return n; + int n = strlen(line) + 1; + char *copy; + memory->create(copy, n, "count_words:copy"); + strcpy(copy,line); + + char *ptr; + if (ptr = strchr(copy,'#')) *ptr = '\0'; + + if (strtok(copy," \t\n\r\f") == NULL) { + memory->destroy(copy); + return 0; + } + n = 1; + while (strtok(NULL," \t\n\r\f")) n++; + + memory->destroy(copy); + return n; } /*----------------------------------------------------------------------------*/ diff --git a/tools/phonon/phonon.h b/tools/phonon/phonon.h index 80d52429be..69a1fe5d50 100644 --- a/tools/phonon/phonon.h +++ b/tools/phonon/phonon.h @@ -11,50 +11,50 @@ using namespace std; class Phonon{ public: - Phonon(DynMat *); - ~Phonon(); - - DynMat *dynmat; - + Phonon(DynMat *); + ~Phonon(); + + DynMat *dynmat; + private: - int nq, ndim, sysdim; - double **qpts, *wt; - double **eigs; - - int ndos, nlocal, *locals; - double *dos, fmin, fmax, df, rdf; - double ***ldos; - - Memory *memory; - - void QMesh(); - void ComputeAll(); - - void pdos(); - void pdisp(); - void therm(); - - void ldos_egv(); - void ldos_rsgf(); - void local_therm(); - - void dmanyq(); - void vfanyq(); - void DMdisp(); - void vecanyq(); - - void ShowCell(); - - void smooth(double *, const int); - void writeDOS(); - void writeLDOS(); - void Normalize(); - - int count_words(const char *); - + int nq, ndim, sysdim; + double **qpts, *wt; + double **eigs; + + int ndos, nlocal, *locals; + double *dos, fmin, fmax, df, rdf; + double ***ldos; + + Memory *memory; + + void QMesh(); + void ComputeAll(); + + void pdos(); + void pdisp(); + void therm(); + + void ldos_egv(); + void ldos_rsgf(); + void local_therm(); + + void dmanyq(); + void vfanyq(); + void DMdisp(); + void vecanyq(); + + void ShowCell(); + + void smooth(double *, const int); + void writeDOS(); + void writeLDOS(); + void Normalize(); + + int count_words(const char *); + #ifdef UseSPG - int num_atom, *attyp; - double latvec[3][3], **atpos; + int num_atom, *attyp; + double latvec[3][3], **atpos; #endif }; diff --git a/tools/phonon/phonopy.cpp b/tools/phonon/phonopy.cpp new file mode 100644 index 0000000000..cfe32ab61a --- /dev/null +++ b/tools/phonon/phonopy.cpp @@ -0,0 +1,320 @@ +#ifdef FFTW3 +#include +#include "phonopy.h" +#include "math.h" +#include "kpath.h" +#include "fftw3.h" + +/* ---------------------------------------------------------------------------- + * Class Phonopy is designed to interface with phonopy. + * ---------------------------------------------------------------------------- */ +Phonopy::Phonopy(DynMat *dynmat) +{ + dm = dynmat; + memory = new Memory(); + sysdim = dm->sysdim; + fftdim = dm->fftdim; + fftdim2 = fftdim * fftdim; + nucell = dm->nucell; + nx = ny = nz = 5; + write(1); + + char str[MAXLINE]; + if (count_words(fgets(str,MAXLINE,stdin)) >= 3){ + nx = atoi(strtok(str," \t\n\r\f")); + ny = atoi(strtok(NULL," \t\n\r\f")); + nz = atoi(strtok(NULL," \t\n\r\f")); + } + if (dm->nx == 1) nx = 1; + if (dm->ny == 1) ny = 1; + if (dm->nz == 1) nz = 1; + if (nx < 1) nx = 1; + if (ny < 1) ny = 1; + if (nz < 1) nz = 1; + npt = nx * ny * nz; + write(2); + + memory->create(mass, nucell, "Phonopy:mass"); + for (int i = 0; i < nucell; ++i){ + double m = 1./dm->M_inv_sqrt[i]; + mass[i] = m * m; + } + + memory->create(FC_all, npt, fftdim2, "phonopy:FC_all"); + + get_my_FC(); + + phonopy(); + +return; + +} + +/* ---------------------------------------------------------------------------- + * Deconstructor, free the memory used. + * ---------------------------------------------------------------------------- */ +Phonopy::~Phonopy() +{ + memory->destroy(mass); + memory->destroy(FC_all); + delete memory; + dm = NULL; +return; +} + +/* ---------------------------------------------------------------------------- + * Subroutine to write the outputs to screen. + * ---------------------------------------------------------------------------- */ +void Phonopy::write(int flag) +{ + if (flag == 1){ // basic information + for (int ii = 0; ii < 80; ++ii) printf("="); printf("\n"); + printf("Now to prepare the input files for phonopy.\n"); + printf("The dimension of your present supercell is : %d x %d x %d.\n", dm->nx, dm->ny, dm->nz); + printf("The size of the force constant matrix will be: %d x %d.\n", dm->npt*3, dm->npt*3); + printf("Please define your desired dimension [5 5 5] : "); + + } else if (flag == 2){ + printf("\nThe new dimension of the supercell will be : %d x %d x %d.\n", nx, ny, nz); + printf("The size of the force constant matrix is then: %d x %d.\n", npt*3, npt*3); + + } else if (flag == 3){ + printf("\nNow to prepare the phonopy FORCE_CONSTANTS ..."); fflush(stdout); + + } else if (flag == 4){ + printf("Done!\nThe force constants information is extracted and written to FORCE_CONSTANTS,\n"); + printf("the primitive cell is written to POSCAR.primitive, and the input file for\n"); + printf("phonopy band evaluation is written to band.conf.\n"); + printf("One should be able to obtain the phonon band structure after correcting\n"); + printf("the element names in POSCAR.primitive and band.conf by running\n"); + printf("`phonopy --readfc -c POSCAR.primitive -p band.conf`.\n"); + for (int ii = 0; ii < 80; ++ii) printf("-"); + printf("\n*** Remember to change the element names. ***\n"); +#ifdef UseSPG + for (int ii = 0; ii < 80; ++ii) printf("-"); +#endif + + } else if (flag == 5){ + for (int ii = 0; ii < 80; ++ii) printf("="); printf("\n"); + + } +return; +} + +/* ---------------------------------------------------------------------------- + * Driver to obtain the force constant matrix + * ---------------------------------------------------------------------------- */ +void Phonopy::get_my_FC() +{ + double q[3]; + int ipt = 0; + for (int ix = 0; ix < nx; ++ix) + for (int iy = 0; iy < ny; ++iy) + for (int iz = 0; iz < nz; ++iz){ + q[0] = double(ix)/double(nx); + q[1] = double(iy)/double(ny); + q[2] = double(iz)/double(nz); + + dm->getDMq(q); + + int ndim = 0; + for (int idim = 0; idim < fftdim; ++idim) + for (int jdim = 0; jdim < fftdim; ++jdim){ + FC_all[ipt][ndim] = dm->DM_q[idim][jdim]; + double m = sqrt(mass[idim/sysdim] * mass[jdim/sysdim]); + FC_all[ipt][ndim].r *= m; + FC_all[ipt][ndim].i *= m; + ++ndim; + } + ++ipt; + } +return; +} + +/* ---------------------------------------------------------------------------- + * Method to write out the force constants and related files for + * postprocessing with phonopy. + * ---------------------------------------------------------------------------- */ +void Phonopy::phonopy() +{ + // output info + write(3); + + fftw_complex *in, *out; + double **fc; + memory->create(in, npt, "phonopy:in"); + memory->create(out, npt, "phonopy:in"); + memory->create(fc, npt, fftdim2, "phonopy:in"); + + fftw_plan plan = fftw_plan_dft_3d(nx, ny, nz, in, out, -1, FFTW_ESTIMATE); + + double factor = dm->eml2fc / double(npt); + for (int idim = 0; idim < fftdim2; ++idim){ + for (int i = 0; i < npt; ++i){ + in[i][0] = FC_all[i][idim].r; + in[i][1] = FC_all[i][idim].i; + } + fftw_execute(plan); + for (int i = 0; i < npt; ++i) fc[i][idim] = out[i][0] * factor; + } + fftw_destroy_plan(plan); + memory->destroy(in); + memory->destroy(out); + + // in POSCAR, atoms are sorted/aggregated by type, while for LAMMPS there is no such requirment + int type_id[nucell], num_type[nucell], ntype = 0; + for (int i = 0; i < nucell; ++i) num_type[i] = 0; + for (int i = 0; i < nucell; ++i){ + int ip = ntype; + for (int j = 0; j < ntype; ++j){ + if (dm->attyp[i] == type_id[j]) ip = j; + } + if (ip == ntype) type_id[ntype++] = dm->attyp[i]; + num_type[ip]++; + } + std::map iu_by_type; + iu_by_type.clear(); + int id_new = 0; + for (int i = 0; i < ntype; ++i){ + for (int j = 0; j < nucell; ++j){ + if (dm->attyp[j] == type_id[i]) iu_by_type[id_new++] = j; + } + } + + // write the FORCE_CONSTANTS file + FILE *fp = fopen("FORCE_CONSTANTS", "w"); + int natom = npt * nucell; + fprintf(fp, "%d %d\n", natom, natom); + for (int i = 0; i < natom; ++i){ + int iu = i / npt; + int iz = (i % npt) / (nx * ny); + int iy = (i % (nx *ny) ) / nx; + int ix = i % nx; + iu = iu_by_type[iu]; + + for (int j = 0; j < natom; ++j){ + int ju = j / npt; + int jz = (j % npt) / (nx * ny); + int jy = (j % (nx *ny) ) / nx; + int jx = j % nx; + + int dx = abs(ix - jx); + int dy = abs(iy - jy); + int dz = abs(iz - jz); + + int id = (dx * ny + dy) * nz + dz; + ju = iu_by_type[ju]; + fprintf(fp, "%d %d\n", i+1, j+1); + for (int idim = iu * sysdim; idim < (iu+1)*sysdim; ++idim){ + for (int jdim = ju * sysdim; jdim < (ju+1)*sysdim; ++jdim){ + int dd = idim * fftdim + jdim; + fprintf(fp, " %lg", fc[id][dd]); + } + fprintf(fp, "\n"); + } + } + } + fclose(fp); + iu_by_type.clear(); + memory->destroy(fc); + + // write the primitive cell in POSCAR format + fp = fopen("POSCAR.primitive", "w"); + fprintf(fp, "Fix-phonon unit cell"); + for (int ip = 0; ip < ntype; ++ip) fprintf(fp, ", Elem-%d: %lg", type_id[ip], mass[ip]); + fprintf(fp, "\n1.\n"); + int ndim = 0; + for (int idim = 0; idim < 3; ++idim){ + for (int jdim = 0; jdim < 3; ++jdim) fprintf(fp, "%lg ", dm->basevec[ndim++]); + fprintf(fp, "\n"); + } + for (int ip = 0; ip < ntype; ++ip) fprintf(fp, "Elem-%d ", type_id[ip]); fprintf(fp, "\n"); + for (int ip = 0; ip < ntype; ++ip) fprintf(fp, "%d ", num_type[ip]); + fprintf(fp, "\nDirect\n"); + for (int ip = 0; ip < ntype; ++ip){ + for (int i = 0; i < nucell; ++i){ + if (dm->attyp[i] == type_id[ip]){ + fprintf(fp, "%lg %lg %lg\n", dm->basis[i][0], dm->basis[i][1], dm->basis[i][2]); + } + } + } + fclose(fp); + +#ifdef UseSPG + // Get high symmetry k-path + QNodes *q = new QNodes(); + kPath *kp = new kPath(dm, q); + kp->kpath(); +#endif + + // band.conf + fp = fopen("band.conf", "w"); + fprintf(fp, "# From Fix-phonon"); + for (int ip = 0; ip < ntype; ++ip) fprintf(fp, ", Elem-%d: %lg", type_id[ip], mass[ip]); + fprintf(fp, "\n\nATOM_NAME = "); + for (int ip = 0; ip < ntype; ++ip) fprintf(fp, "Elem-%d ", type_id[ip]); + fprintf(fp, "\nDIM = %d %d %d\nBAND = ", nx, ny, nz); +#ifdef UseSPG + int nsect = q->qs.size(); + for (int i = 0; i < nsect; ++i){ + fprintf(fp, " %lg %lg %lg", q->qs[i][0], q->qs[i][1], q->qs[i][2]); + if (i+1 < nsect){ + double dq = 0.; + for (int j = 0; j < 3; ++j) dq += (q->qe[i][j] - q->qs[i+1][j]) * (q->qe[i][j] - q->qs[i+1][j]); + if (dq > ZERO) { + fprintf(fp, " %lg %lg %lg,", q->qe[i][0], q->qe[i][1], q->qe[i][2]); + } + } else if (i+1 == nsect){ + fprintf(fp, " %lg %lg %lg\n", q->qe[i][0], q->qe[i][1], q->qe[i][2]); + } + } +#endif + fprintf(fp, "\nBAND_POINTS = 21\nBAND_LABELS ="); +#ifdef UseSPG + for (int i = 0; i < q->ndstr.size(); ++i){ + std::size_t found = q->ndstr[i].find("{/Symbol G}"); + if (found != std::string::npos) q->ndstr[i].replace(found, found+11, "$\\Gamma$"); + found = q->ndstr[i].find("/"); + if (found != std::string::npos) q->ndstr[i].replace(found, found, " "); + fprintf(fp, " %s", q->ndstr[i].c_str()); + } +#endif + fprintf(fp, "\nFORCE_CONSTANTS = READ\nBAND_CONNECTION = .TRUE.\n"); + + // output info + write(4); +#ifdef UseSPG + kp->show_path(); + delete kp; + delete q; +#endif + write(5); + +return; +} + +/*------------------------------------------------------------------------------ + * Method to count # of words in a string, without destroying the string + *----------------------------------------------------------------------------*/ +int Phonopy::count_words(const char *line) +{ + int n = strlen(line) + 1; + char *copy; + memory->create(copy, n, "count_words:copy"); + strcpy(copy,line); + + char *ptr; + if (ptr = strchr(copy,'#')) *ptr = '\0'; + + if (strtok(copy," \t\n\r\f") == NULL) { + memory->destroy(copy); + return 0; + } + n = 1; + while (strtok(NULL," \t\n\r\f")) n++; + + memory->destroy(copy); +return n; +} +/*----------------------------------------------------------------------------*/ +#endif diff --git a/tools/phonon/phonopy.h b/tools/phonon/phonopy.h new file mode 100644 index 0000000000..2f3006e791 --- /dev/null +++ b/tools/phonon/phonopy.h @@ -0,0 +1,36 @@ +#ifndef FFTW3 +#define PHONOPY_H +#endif +#ifndef PHONOPY_H +#define PHONOPY_H + +#include "stdio.h" +#include "stdlib.h" +#include "string.h" +#include "memory.h" +#include "qnodes.h" +#include "dynmat.h" +#include "global.h" + +class Phonopy { +public: + Phonopy(DynMat *); + ~Phonopy(); + +private: + Memory *memory; + char str[MAXLINE]; + int npt, fftdim2; // local variables + int nx, ny, nz, nucell; // local variables + int sysdim, fftdim; // local variables + double *mass; + + doublecomplex **FC_all; + + DynMat *dm; + void write(int); + void get_my_FC(); + void phonopy(); + int count_words(const char *line); +}; +#endif diff --git a/tools/phonon/qnodes.cpp b/tools/phonon/qnodes.cpp new file mode 100644 index 0000000000..32e57f9736 --- /dev/null +++ b/tools/phonon/qnodes.cpp @@ -0,0 +1,30 @@ +#include "qnodes.h" + +/* ---------------------------------------------------------------------------- + * Class QNodes stores the high symmetry k-path nodes for a given lattice. + * The constructor and the deconstructor simply empties the data. + * ---------------------------------------------------------------------------- */ +QNodes::QNodes() +{ + nodes.clear(); + ndstr.clear(); + qs.clear(); + qe.clear(); + nqbin.clear(); + + return; +} + +/* ---------------------------------------------------------------------------- + * The constructor and the deconstructor simply empties the data. + * ---------------------------------------------------------------------------- */ +QNodes::~QNodes() +{ + nodes.clear(); + ndstr.clear(); + qs.clear(); + qe.clear(); + nqbin.clear(); + + return; +} diff --git a/tools/phonon/qnodes.h b/tools/phonon/qnodes.h new file mode 100644 index 0000000000..5fc0a11eca --- /dev/null +++ b/tools/phonon/qnodes.h @@ -0,0 +1,17 @@ +#ifndef QNODES_H +#define QNODES_H + +#include +#include + +class QNodes { +public: + QNodes(); + ~QNodes(); + + std::vector nodes; + std::vector ndstr; + std::vector qs, qe; + std::vector nqbin; +}; +#endif diff --git a/tools/phonon/timer.cpp b/tools/phonon/timer.cpp index af1d9950d9..953257340d 100644 --- a/tools/phonon/timer.cpp +++ b/tools/phonon/timer.cpp @@ -4,9 +4,10 @@ * -------------------------------------------------------------------------- */ Timer::Timer() { - flag = 0; - start(); -return; + flag = 0; + start(); + + return; } /* ----------------------------------------------------------------------------- @@ -14,10 +15,9 @@ return; * -------------------------------------------------------------------------- */ void Timer::start() { - t1 = clock(); - flag |= 1; - -return; + t1 = clock(); + flag |= 1; + return; } /* ----------------------------------------------------------------------------- @@ -25,11 +25,11 @@ return; * -------------------------------------------------------------------------- */ void Timer::stop() { - if ( flag&1 ) { - t2 = clock(); - flag |= 2; - } -return; + if ( flag&1 ) { + t2 = clock(); + flag |= 2; + } + return; } /* ----------------------------------------------------------------------------- @@ -37,12 +37,12 @@ return; * -------------------------------------------------------------------------- */ void Timer::print() { - if ( (flag&3) != 3) return; + if ( (flag&3) != 3) return; - cpu_time_used = ((double) (t2 - t1)) / CLOCKS_PER_SEC; - printf("Total CPU time used: %g seconds.\n", cpu_time_used); + cpu_time_used = ((double) (t2 - t1)) / CLOCKS_PER_SEC; + printf("Total CPU time used: %g seconds.\n", cpu_time_used); -return; + return; } /* ----------------------------------------------------------------------------- @@ -50,6 +50,6 @@ return; * -------------------------------------------------------------------------- */ double Timer::elapse() { - if ( (flag&3) != 3) return 0.; - else return ((double) (t2 - t1)) / CLOCKS_PER_SEC; + if ( (flag&3) != 3) return 0.; + else return ((double) (t2 - t1)) / CLOCKS_PER_SEC; } diff --git a/tools/phonon/version.h b/tools/phonon/version.h index decab631b0..20e08db09a 100644 --- a/tools/phonon/version.h +++ b/tools/phonon/version.h @@ -1 +1 @@ -#define VERSION 8 +#define VERSION 21