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Merge branch 'master' into rcb-tiled-tri

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This commit is contained in:
Axel Kohlmeyer
2020-07-29 20:37:28 -04:00
parent cb98fa00da b00bfc82c8
commit dd001e80d2
20 changed files with 5412 additions and 4908 deletions
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27
src/comm_tiled.cpp
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@ -916,6 +916,7 @@ void CommTiled::borders()
// swap atoms with other procs using pack_border(), unpack_border() // swap atoms with other procs using pack_border(), unpack_border()
// use Waitall() instead of Waitany() because calls to unpack_border() // use Waitall() instead of Waitany() because calls to unpack_border()
// must increment per-atom arrays in ascending order // must increment per-atom arrays in ascending order
// For the same reason, sendself unpacks must occur after recvother unpacks
if (ghost_velocity) { if (ghost_velocity) {
if (recvother[iswap]) { if (recvother[iswap]) {
@ -931,13 +932,6 @@ void CommTiled::borders()
MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap][m],0,world); 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]) { if (recvother[iswap]) {
MPI_Waitall(nrecv,requests,MPI_STATUS_IGNORE); MPI_Waitall(nrecv,requests,MPI_STATUS_IGNORE);
for (m = 0; m < nrecv; m++) for (m = 0; m < nrecv; m++)
@ -945,6 +939,13 @@ void CommTiled::borders()
&buf_recv[size_border* &buf_recv[size_border*
forward_recv_offset[iswap][m]]); 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 { } else {
if (recvother[iswap]) { if (recvother[iswap]) {
@ -960,12 +961,6 @@ void CommTiled::borders()
MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap][m],0,world); 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]) { if (recvother[iswap]) {
MPI_Waitall(nrecv,requests,MPI_STATUS_IGNORE); MPI_Waitall(nrecv,requests,MPI_STATUS_IGNORE);
for (m = 0; m < nrecv; m++) for (m = 0; m < nrecv; m++)
@ -973,6 +968,12 @@ void CommTiled::borders()
&buf_recv[size_border* &buf_recv[size_border*
forward_recv_offset[iswap][m]]); 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 // increment ghost atoms

58
tools/phonon/Makefile
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@ -1,30 +1,37 @@
.SUFFIXES : .o .cpp .SUFFIXES : .o .cpp
# compiler and flags # compiler and flags
CC = g++ -Wall CC = g++ -Wno-unused-result
LINK = $(CC) LINK = $(CC) -static
CFLAGS = -O3 $(DEBUG) $(UFLAG) CFLAGS = -O3 $(DEBUG) $(UFLAG)
#
OFLAGS = -O3 $(DEBUG) OFLAGS = -O3 $(DEBUG)
INC = $(LPKINC) $(TCINC) $(SPGINC) INC = $(LPKINC) $(TCINC) $(SPGINC) $(FFTINC)
LIB = $(LPKLIB) $(TCLIB) $(SPGLIB) LIB = $(LPKLIB) $(TCLIB) $(SPGLIB) $(FFTLIB)
#
# cLapack library needed # cLapack library needed
LPKINC = LPKINC = -I/opt/clapack/3.2.1/include
LPKLIB =-llapack LPKLIB = -L/opt/clapack/3.2.1/lib -lclapack -lblas -lf2c -lm
#
#
# spglib 1.8.2, used to get the irreducible q-points
# if UFLAG is not set, spglib won't be used.
# UFLAG = -DUseSPG # Tricubic library needed
# SPGINC = -I/opt/libs/spglib/1.8.2/include TCINC = -I/opt/tricubic/1.0/include
# SPGLIB = -L/opt/libs/spglib/1.8.2/lib -lsymspg TCLIB = -L/opt/tricubic/1.0/lib -ltricubic
# if spglib other than version 1.8.2 is used, please # spglib, used to get the irreducible q-points
# modify file phonon.cpp, instruction can be found by searching 1.8.2 # 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 flags
#DEBUG = -g -DDEBUG # DEBUG = -g -DDEBUG
UFLAG = $(SFLAG) $(FFLAG)
#==================================================================== #====================================================================
ROOT = phana ROOT = phana
# executable name # executable name
@ -44,7 +51,7 @@ clean:
rm -f *.o *~ *.mod ${EXE} rm -f *.o *~ *.mod ${EXE}
tar: 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: ver:
@echo "#define VERSION `git log|grep '^commit'|wc -l`" > version.h @echo "#define VERSION `git log|grep '^commit'|wc -l`" > version.h
@ -58,16 +65,3 @@ ver:
$(CC) $(CFLAGS) -c $< $(CC) $(CFLAGS) -c $<
.cpp.o: .cpp.o:
$(CC) $(CFLAGS) $(INC) -c $< $(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

25
tools/phonon/README
View File

@ -5,9 +5,13 @@
analyse the phonon related information. analyse the phonon related information.
#------------------------------------------------------------------------------- #-------------------------------------------------------------------------------
1. Dependencies 1. Dependencies
The LAPACK library is needed to solve the eigen problems. The clapack library is needed to solve the eigen problems,
http://www.netlib.org/lapack/ which could be downloaded from:
Intel MKL can be used as well. 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 The spglib is optionally needed, enabling one to evaluate the
phonon density of states or vibrational thermal properties phonon density of states or vibrational thermal properties
@ -17,6 +21,12 @@
It can be obtained from: It can be obtained from:
http://spglib.sourceforge.net/ 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 2. Compilation
To compile the code, one needs therefore to install the above To compile the code, one needs therefore to install the above
libraries and set the paths correctly in the Makefile. libraries and set the paths correctly in the Makefile.
@ -26,17 +36,16 @@
3. Unit system 3. Unit system
The units of the output frequencies by this code is THz for The units of the output frequencies by this code is THz for
LAMMPS units "real", "si", "metal", and "cgs"; in these cases, LAMMPS units "real", "si", "metal", "cgs", "micro", "nano";
the frequencies are $\nu$ instead of $\omega$. in these cases, the frequencies are $\nu$ instead of $\omega$.
4. Updates 4. Updates
For updates of phana, please check: 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 5. Bug report
If any bug found, please drop a line to: konglt(at)sjtu.edu.cn If any bug found, please drop a line to: konglt(at)sjtu.edu.cn
#------------------------------------------------------------------------------- #-------------------------------------------------------------------------------
Author: Ling-Ti Kong, konglt(at)sjtu.edu.cn Author: Ling-Ti Kong, konglt(at)sjtu.edu.cn
Oct 2015 May 2020

2759
tools/phonon/disp.cpp
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File diff suppressed because it is too large Load Diff

223
tools/phonon/dynmat.cpp
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@ -3,12 +3,10 @@
#include "version.h" #include "version.h"
#include "global.h" #include "global.h"
extern "C" void zheevd_(char *, char *, long int *, doublecomplex *, /* ----------------------------------------------------------------------------
long int *, double *, doublecomplex *, * Class DynMat stores the Dynamic Matrix read from the binary file from
long int *, double *, long int *, long int *, * fix-phonon and incorporates some operations w.r.t the DM.
long int *, long int *); * ---------------------------------------------------------------------------- */
// to initialize the class
DynMat::DynMat(int narg, char **arg) DynMat::DynMat(int narg, char **arg)
{ {
attyp = NULL; attyp = NULL;
@ -69,42 +67,48 @@ DynMat::DynMat(int narg, char **arg)
} }
// read header info from the binary file // 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(&sysdim, sizeof(int), 1, fp) != 1){
if ( fread(&nx, sizeof(int), 1, fp) != 1) {printf("\nError while reading nx from file: %s\n", binfile); fclose(fp); exit(2);} printf("\nError while reading sysdim from file: %s\n", binfile);
if ( fread(&ny, sizeof(int), 1, fp) != 1) {printf("\nError while reading ny from file: %s\n", binfile); fclose(fp); exit(2);} fclose(fp);
if ( fread(&nz, sizeof(int), 1, fp) != 1) {printf("\nError while reading nz from file: %s\n", binfile); fclose(fp); exit(2);} 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);} 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; fftdim = sysdim * nucell;
npt = nx*ny*nz; fftdim2 = fftdim * fftdim;
npt = nx * ny * nz;
// display info related to the read file // display info related to the read file
printf("\n"); for (int i = 0; i < 80; ++i) printf("="); printf("\n"); ShowInfo();
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){ 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); printf("Wrong values read from header of file: %s, please check the binary file!\n", binfile);
fclose(fp); exit(3); fclose(fp); exit(3);
} }
Define_Conversion_Factor();
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 // now to allocate memory for DM
memory = new Memory(); memory = new Memory();
@ -112,7 +116,7 @@ DynMat::DynMat(int narg, char **arg)
memory->create(DM_q, fftdim,fftdim,"DynMat:DM_q"); memory->create(DM_q, fftdim,fftdim,"DynMat:DM_q");
// read all dynamical matrix info into DM_all // read all dynamical matrix info into DM_all
if ( fread(DM_all[0], sizeof(doublecomplex), npt*fftdim2, fp) != size_t(npt*fftdim2)){ 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); printf("\nError while reading the DM from file: %s\n", binfile);
fclose(fp); fclose(fp);
exit(1); exit(1);
@ -123,11 +127,31 @@ DynMat::DynMat(int narg, char **arg)
memory->create(attyp, nucell, "DynMat:attyp"); memory->create(attyp, nucell, "DynMat:attyp");
memory->create(M_inv_sqrt, nucell, "DynMat:M_inv_sqrt"); memory->create(M_inv_sqrt, nucell, "DynMat:M_inv_sqrt");
if ( (int) fread(&Tmeasure, sizeof(double), 1, fp) != 1 ){printf("\nError while reading temperature from file: %s\n", binfile); fclose(fp); exit(3);} if (fread(&Tmeasure, sizeof(double), 1, fp) != 1){
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);} printf("\nError while reading temperature from file: %s\n", binfile);
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);} fclose(fp);
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);} 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);} }
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); fclose(fp);
car2dir(); car2dir();
@ -145,7 +169,7 @@ DynMat::DynMat(int narg, char **arg)
int ndim =0; int ndim =0;
for (int idim = 0; idim < fftdim; ++idim) for (int idim = 0; idim < fftdim; ++idim)
for (int jdim = 0; jdim < fftdim; ++jdim){ for (int jdim = 0; jdim < fftdim; ++jdim){
double inv_mass = M_inv_sqrt[idim/sysdim]*M_inv_sqrt[jdim/sysdim]; double inv_mass = M_inv_sqrt[idim/sysdim] * M_inv_sqrt[jdim/sysdim];
DM_all[idq][ndim].r *= inv_mass; DM_all[idq][ndim].r *= inv_mass;
DM_all[idq][ndim].i *= inv_mass; DM_all[idq][ndim].i *= inv_mass;
ndim++; ndim++;
@ -158,7 +182,10 @@ DynMat::DynMat(int narg, char **arg)
return; return;
} }
// to destroy the class
/* ----------------------------------------------------------------------------
* Free the memories used.
* ---------------------------------------------------------------------------- */
DynMat::~DynMat() DynMat::~DynMat()
{ {
// destroy all memory allocated // destroy all memory allocated
@ -172,7 +199,9 @@ DynMat::~DynMat()
memory->destroy(basis); memory->destroy(basis);
memory->destroy(DM_all); memory->destroy(DM_all);
memory->destroy(M_inv_sqrt); memory->destroy(M_inv_sqrt);
if (memory) delete memory; delete memory;
return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -209,7 +238,8 @@ void DynMat::writeDMq(double *q)
} }
fprintf(fp,"\n"); fprintf(fp,"\n");
fclose(fp); fclose(fp);
return;
return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -217,14 +247,13 @@ return;
* ---------------------------------------------------------------------------- */ * ---------------------------------------------------------------------------- */
void DynMat::writeDMq(double *q, const double qr, FILE *fp) 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 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 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");
return; return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -235,9 +264,9 @@ return;
int DynMat::geteigen(double *egv, int flag) int DynMat::geteigen(double *egv, int flag)
{ {
char jobz, uplo; char jobz, uplo;
long int n, lda, lwork, lrwork, *iwork, liwork, info; integer n, lda, lwork, lrwork, *iwork, liwork, info;
doublecomplex *work; doublecomplex *work;
double *w = &egv[0], *rwork; doublereal *w = &egv[0], *rwork;
n = fftdim; n = fftdim;
if (flag) jobz = 'V'; if (flag) jobz = 'V';
@ -267,7 +296,7 @@ int DynMat::geteigen(double *egv, int flag)
memory->destroy(rwork); memory->destroy(rwork);
memory->destroy(iwork); memory->destroy(iwork);
return info; return info;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -276,7 +305,8 @@ return info;
void DynMat::getDMq(double *q) void DynMat::getDMq(double *q)
{ {
interpolate->execute(q, DM_q[0]); interpolate->execute(q, DM_q[0]);
return;
return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -287,7 +317,7 @@ 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.; if (flag_skip && interpolate->UseGamma ) wt[0] = 0.;
return; return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -307,7 +337,7 @@ void DynMat::car2dir()
basis[i][idim] = x[0]*mat[idim] + x[1]*mat[3+idim] + x[2]*mat[6+idim]; basis[i][idim] = x[0]*mat[idim] + x[1]*mat[3+idim] + x[2]*mat[6+idim];
} }
return; return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -344,8 +374,7 @@ void DynMat::EnforceASR()
char *ptr = strtok(str," \t\n\r\f"); char *ptr = strtok(str," \t\n\r\f");
if (ptr) nasr = atoi(ptr); if (ptr) nasr = atoi(ptr);
if (nasr < 1){ if (nasr < 1){
for (int i=0; i<80; i++) printf("="); for (int i=0; i<80; i++) printf("="); printf("\n");
printf("\n");
return; return;
} }
@ -408,13 +437,12 @@ void DynMat::EnforceASR()
for (int i = 0; i < fftdim; ++i){ for (int i = 0; i < fftdim; ++i){
printf("%lg ", egvs[i]); printf("%lg ", egvs[i]);
if (i%10 == 9) printf("\n"); if (i%10 == 9) printf("\n");
if (i == 99){ printf("...... (%d more skipped)", fftdim-100); break;} if (i == 99){ printf("...... (%d more skiped)", fftdim-100); break;}
} }
printf("\n"); printf("\n");
for (int i = 0; i < 80; ++i) printf("="); for (int i = 0; i < 80; ++i) printf("="); printf("\n\n");
printf("\n\n");
return; return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -453,7 +481,7 @@ void DynMat::real2rec()
} }
printf("\n"); for (int i = 0; i < 80; ++i) printf("="); printf("\n"); printf("\n"); for (int i = 0; i < 80; ++i) printf("="); printf("\n");
return; return;
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -464,7 +492,7 @@ return;
* --------------------------------------------------------------------*/ * --------------------------------------------------------------------*/
void DynMat::GaussJordan(int n, double *Mat) void DynMat::GaussJordan(int n, double *Mat)
{ {
int i,icol=0,irow=0,j,k,l,ll,idr,idc; int i,icol,irow,j,k,l,ll,idr,idc;
int *indxc,*indxr,*ipiv; int *indxc,*indxr,*ipiv;
double big, nmjk; double big, nmjk;
double dum, pivinv; double dum, pivinv;
@ -542,7 +570,7 @@ void DynMat::GaussJordan(int n, double *Mat)
delete []indxc; delete []indxc;
delete []ipiv; delete []ipiv;
return; return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -552,7 +580,7 @@ void DynMat::reset_interp_method()
{ {
interpolate->set_method(); interpolate->set_method();
return; return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -591,7 +619,74 @@ 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("\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;
} }
/* --------------------------------------------------------------------*/ /* --------------------------------------------------------------------*/

10
tools/phonon/dynmat.h
View File

@ -7,8 +7,6 @@
#include "memory.h" #include "memory.h"
#include "interpolate.h" #include "interpolate.h"
using namespace std;
class DynMat { class DynMat {
public: public:
@ -17,7 +15,7 @@ public:
int nx, ny, nz, nucell; int nx, ny, nz, nucell;
int sysdim, fftdim; int sysdim, fftdim;
double eml2f; double eml2f, eml2fc;
char *funit; char *funit;
void getDMq(double *); void getDMq(double *);
@ -30,7 +28,9 @@ public:
doublecomplex **DM_q; doublecomplex **DM_q;
int flag_latinfo; int flag_latinfo;
int npt, fftdim2;
double Tmeasure, basevec[9], ibasevec[9]; double Tmeasure, basevec[9], ibasevec[9];
double *M_inv_sqrt;
double **basis; double **basis;
int *attyp; int *attyp;
@ -40,14 +40,12 @@ private:
Interpolate *interpolate; Interpolate *interpolate;
Memory *memory; Memory *memory;
int npt, fftdim2;
int nasr; int nasr;
void EnforceASR(); void EnforceASR();
char *binfile, *dmfile; char *binfile, *dmfile;
double boltz, q[3]; double boltz, q[3];
double *M_inv_sqrt;
doublecomplex **DM_all; doublecomplex **DM_all;
@ -56,6 +54,8 @@ private:
void GaussJordan(int, double *); void GaussJordan(int, double *);
void help(); void help();
void ShowInfo();
void ShowVersion(); void ShowVersion();
void Define_Conversion_Factor();
}; };
#endif #endif

16
tools/phonon/green.cpp
View File

@ -67,7 +67,7 @@ Green::Green(const int ntm, const int sdim, const int niter, const double min, c
// Get the inverser of the treated hessian by continued fractional method // Get the inverser of the treated hessian by continued fractional method
Recursion(); Recursion();
return; return;
} }
/*------------------------------------------------------------------------------ /*------------------------------------------------------------------------------
@ -82,7 +82,7 @@ Green::~Green()
delete memory; delete memory;
return; return;
} }
/*------------------------------------------------------------------------------ /*------------------------------------------------------------------------------
@ -136,11 +136,11 @@ void Green::Lanczos()
delete []v; delete []v;
delete []w; delete []w;
return; 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 * many atoms
*----------------------------------------------------------------------------*/ *----------------------------------------------------------------------------*/
void Green::Recursion() void Green::Recursion()
@ -213,17 +213,18 @@ void Green::Recursion()
delete []xmin; delete []xmin;
delete []xmax; delete []xmax;
return; 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) * a few atoms (less than NMAX)
*----------------------------------------------------------------------------*/ *----------------------------------------------------------------------------*/
void Green::recursion() void Green::recursion()
{ {
// local variables // local variables
std::complex<double> Z, rec_x, rec_x_inv; std::complex<double> Z, rec_x, rec_x_inv;
std::complex<double> cunit = std::complex<double>(0.,1.);
double w = wmin; double w = wmin;
@ -241,8 +242,7 @@ void Green::recursion()
} }
w += dw; w += dw;
} }
return;
return;
} }
/*------------------------------------------------------------------------------*/ /*------------------------------------------------------------------------------*/

147
tools/phonon/interpolate.cpp
View File

@ -1,125 +1,7 @@
#include "interpolate.h" #include "interpolate.h"
#include <math.h> #include "math.h"
#include "global.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, 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, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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, 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,-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, 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, 9,-9,-9, 9, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6, 3,-6,-3, 0, 0, 0, 0, 6,-6, 3,-3, 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, 0, 0, 0, 0, 0, 0, 0, 0,-3,-3, 3, 3, 0, 0, 0, 0,-4, 4,-2, 2, 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, 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, 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, 0, 0, 0, 0, 0, 0, 0, 0,-4,-2, 4, 2, 0, 0, 0, 0,-3, 3,-3, 3, 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, 0, 0, 0, 0, 0, 0, 0, 0, 2, 2,-2,-2, 0, 0, 0, 0, 2,-2, 2,-2, 0, 0, 0, 0, 1, 1, 1, 1, 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, 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},
{ 9,-9, 0, 0,-9, 9, 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, 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 * Constructor used to get info from caller, and prepare other necessary data
* ---------------------------------------------------------------------------- */ * ---------------------------------------------------------------------------- */
@ -138,7 +20,7 @@ Interpolate::Interpolate(int nx, int ny, int nz, int ndm, doublecomplex **DM)
Dfdx = Dfdy = Dfdz = D2fdxdy = D2fdxdz = D2fdydz = D3fdxdydz = NULL; Dfdx = Dfdy = Dfdz = D2fdxdy = D2fdxdz = D2fdydz = D3fdxdydz = NULL;
flag_reset_gamma = flag_allocated_dfs = 0; flag_reset_gamma = flag_allocated_dfs = 0;
return; return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -165,7 +47,6 @@ void Interpolate::tricubic_init()
for (int ii = 0; ii < Nx; ++ii) for (int ii = 0; ii < Nx; ++ii)
for (int jj = 0; jj < Ny; ++jj) for (int jj = 0; jj < Ny; ++jj)
for (int kk = 0; kk < Nz; ++kk){ for (int kk = 0; kk < Nz; ++kk){
int ip = (ii+1)%Nx, jp = (jj+1)%Ny, kp = (kk+1)%Nz; 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 im = (ii-1+Nx)%Nx, jm = (jj-1+Ny)%Ny, km = (kk-1+Nz)%Nz;
@ -216,7 +97,7 @@ void Interpolate::tricubic_init()
} }
n++; n++;
} }
return; return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -233,6 +114,8 @@ Interpolate::~Interpolate()
memory->destroy(D2fdydz); memory->destroy(D2fdydz);
memory->destroy(D3fdxdydz); memory->destroy(D3fdxdydz);
delete memory; delete memory;
return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -292,8 +175,7 @@ void Interpolate::tricubic(double *qin, doublecomplex *DMq)
tricubic_get_coeff(&a[0],&f[0],&dfdx[0],&dfdy[0],&dfdz[0],&d2fdxdy[0],&d2fdxdz[0],&d2fdydz[0],&d3fdxdydz[0]); 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); DMq[idim].i = tricubic_eval(&a[0],x,y,z);
} }
return;
return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -328,7 +210,7 @@ void Interpolate::trilinear(double *qin, doublecomplex *DMq)
y = q[1] - double(iy); y = q[1] - double(iy);
z = q[2] - double(iz); z = q[2] - double(iz);
//-------------------------------------- //--------------------------------------
vidx[0] = ((ix*Ny)+iy)*Nz + iz; vidx[0] = ((ix*Ny)+iy)*Nz + iz;
vidx[1] = ((ixp*Ny)+iy)*Nz + iz; vidx[1] = ((ixp*Ny)+iy)*Nz + iz;
vidx[2] = ((ix*Ny)+iyp)*Nz + iz; vidx[2] = ((ix*Ny)+iyp)*Nz + iz;
@ -359,7 +241,7 @@ void Interpolate::trilinear(double *qin, doublecomplex *DMq)
} }
} }
return; return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -372,7 +254,8 @@ void Interpolate::execute(double *qin, doublecomplex *DMq)
tricubic(qin, DMq); tricubic(qin, DMq);
else // otherwise: trilinear else // otherwise: trilinear
trilinear(qin, DMq); trilinear(qin, DMq);
return;
return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -392,12 +275,11 @@ void Interpolate::set_method()
which =2-im%2; which =2-im%2;
printf("Your selection: %d\n", which); printf("Your selection: %d\n", which);
for(int i=0; i<80; i++) printf("="); for(int i=0; i<80; i++) printf("="); printf("\n\n");
printf("\n\n");
if (which == 1) tricubic_init(); if (which == 1) tricubic_init();
return; return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -417,11 +299,12 @@ void Interpolate::reset_gamma()
double const one6 = -1./6., two3 = 2./3.; double const one6 = -1./6., two3 = 2./3.;
for (int idim=0; idim<ndim; idim++){ for (int idim=0; idim < ndim; idim++){
data[0][idim].i = 0.; data[0][idim].i = 0.;
data[0][idim].r = (data[im2][idim].r + data[ip2][idim].r) * one6 data[0][idim].r = (data[im2][idim].r + data[ip2][idim].r) * one6
+ (data[im1][idim].r + data[ip1][idim].r) * two3; + (data[im1][idim].r + data[ip1][idim].r) * two3;
} }
return; return;
} }
/* ---------------------------------------------------------------------------- */

8
tools/phonon/interpolate.h
View File

@ -5,10 +5,12 @@
#include "stdlib.h" #include "stdlib.h"
#include "string.h" #include "string.h"
#include "memory.h" #include "memory.h"
#include "tricubic.h"
extern "C" typedef struct { double r, i; } doublecomplex; extern "C"{
#include "f2c.h"
using namespace std; #include "clapack.h"
}
class Interpolate{ class Interpolate{
public: public:

2776
tools/phonon/kpath.cpp Normal file
View File

File diff suppressed because it is too large Load Diff

32
tools/phonon/kpath.h Normal file
View File

@ -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

78
tools/phonon/phonon.cpp
View File

@ -10,6 +10,9 @@ extern "C"{
#include "spglib.h" #include "spglib.h"
} }
#endif #endif
#ifdef FFTW3
#include "phonopy.h"
#endif
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
* Class Phonon is the main driver to calculate phonon DOS, phonon * Class Phonon is the main driver to calculate phonon DOS, phonon
@ -42,8 +45,7 @@ Phonon::Phonon(DynMat *dm)
printf("\n"); printf("\n");
for (int i = 0; i < 37; ++i) printf("="); for (int i = 0; i < 37; ++i) printf("=");
printf(" Menu "); printf(" Menu ");
for (int i = 0; i < 37; ++i) printf("="); for (int i = 0; i < 37; ++i) printf("="); printf("\n");
printf("\n");
printf(" 1. Phonon DOS evaluation;\n"); printf(" 1. Phonon DOS evaluation;\n");
printf(" 2. Phonon dispersion curves;\n"); printf(" 2. Phonon dispersion curves;\n");
printf(" 3. Dynamical matrix at arbitrary q;\n"); printf(" 3. Dynamical matrix at arbitrary q;\n");
@ -54,6 +56,9 @@ Phonon::Phonon(DynMat *dm)
printf(" 8. Local phonon DOS by RSGF method;\n"); printf(" 8. Local phonon DOS by RSGF method;\n");
printf(" 9. Freqs and eigenvectors at arbitrary q;\n"); printf(" 9. Freqs and eigenvectors at arbitrary q;\n");
printf(" 10. Show information related to the unit cell;\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(" -1. Reset the interpolation method;\n");
printf(" 0. Exit.\n"); printf(" 0. Exit.\n");
// read user choice // read user choice
@ -61,8 +66,7 @@ Phonon::Phonon(DynMat *dm)
printf("Your choice [0]: "); printf("Your choice [0]: ");
if (count_words(fgets(str,MAXLINE,stdin)) > 0) job = atoi(strtok(str," \t\n\r\f")); if (count_words(fgets(str,MAXLINE,stdin)) > 0) job = atoi(strtok(str," \t\n\r\f"));
printf("\nYour selection: %d\n", job); printf("\nYour selection: %d\n", job);
for (int i = 0; i < 80; ++i) printf("="); for (int i = 0; i < 80; ++i) printf("=");printf("\n\n");
printf("\n\n");
// now to do the job according to user's choice // now to do the job according to user's choice
if (job == 1) pdos(); if (job == 1) pdos();
@ -75,10 +79,16 @@ Phonon::Phonon(DynMat *dm)
else if (job == 8) ldos_rsgf(); else if (job == 8) ldos_rsgf();
else if (job == 9) vecanyq(); else if (job == 9) vecanyq();
else if (job ==10) ShowCell(); 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 if (job ==-1) dynmat->reset_interp_method();
else break; else break;
} }
return; return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -102,6 +112,8 @@ Phonon::~Phonon()
memory->destroy(atpos); memory->destroy(atpos);
#endif #endif
delete memory; delete memory;
return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -160,9 +172,7 @@ void Phonon::pdos()
printf("Would you like to smooth the phonon dos? (y/n)[n]: "); printf("Would you like to smooth the phonon dos? (y/n)[n]: ");
if (count_words(fgets(str,MAXLINE,stdin)) > 0){ if (count_words(fgets(str,MAXLINE,stdin)) > 0){
char *flag = strtok(str," \t\n\r\f"); char *flag = strtok(str," \t\n\r\f");
if (strcmp(flag,"y") == 0 || strcmp(flag,"Y") == 0){ if (strcmp(flag,"y") == 0 || strcmp(flag,"Y") == 0) smooth(dos, ndos);
smooth(dos, ndos);
}
} }
// normalize dos to 1 // normalize dos to 1
@ -171,7 +181,7 @@ void Phonon::pdos()
// output DOS // output DOS
writeDOS(); writeDOS();
return; return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -210,7 +220,7 @@ void Phonon::writeDOS()
fname = NULL; fname = NULL;
return; return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -243,7 +253,7 @@ void Phonon::writeLDOS()
fclose(fp); fclose(fp);
} }
return; return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -272,6 +282,7 @@ void Phonon::ldos_rsgf()
fmin = fmax = egvs[0]; fmin = fmax = egvs[0];
for (int i = 1; i < ndim; ++i){fmin = MIN(fmin, egvs[i]); fmax = MAX(fmax, egvs[i]);} for (int i = 1; i < ndim; ++i){fmin = MIN(fmin, egvs[i]); fmax = MAX(fmax, egvs[i]);}
delete []egvs; delete []egvs;
} else { } else {
fmin = 0.; fmax = 20.; fmin = 0.; fmax = 20.;
} }
@ -374,7 +385,7 @@ void Phonon::ldos_rsgf()
} }
memory->destroy(Hessian); memory->destroy(Hessian);
return; return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -393,7 +404,7 @@ void Phonon::dmanyq()
dynmat->getDMq(q); dynmat->getDMq(q);
dynmat->writeDMq(q); dynmat->writeDMq(q);
return; return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -416,11 +427,10 @@ void Phonon::vfanyq()
dynmat->geteigen(egvs, 0); dynmat->geteigen(egvs, 0);
printf("q-point: [%lg %lg %lg], ", q[0], q[1], q[2]); printf("q-point: [%lg %lg %lg], ", q[0], q[1], q[2]);
printf("vibrational frequencies at this q-point:\n"); printf("vibrational frequencies at this q-point:\n");
for (int i = 0; i < ndim; ++i) printf("%lg ", egvs[i]); for (int i = 0; i < ndim; ++i) printf("%lg ", egvs[i]); printf("\n\n");
printf("\n\n");
} }
return; return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -466,7 +476,7 @@ void Phonon::vecanyq()
} }
fclose(fp); fclose(fp);
eigvec = NULL; eigvec = NULL;
return; return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -526,7 +536,7 @@ void Phonon::DMdisp()
} }
fclose(fp); fclose(fp);
return; return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -554,7 +564,6 @@ void Phonon::smooth(double *array, const int npt)
tmp[i] = 0.; tmp[i] = 0.;
for (int jj = -nlag; jj <= nlag; ++jj){ for (int jj = -nlag; jj <= nlag; ++jj){
int j = (i+jj+npt)%npt; // assume periodical data int j = (i+jj+npt)%npt; // assume periodical data
tmp [i] += array[j]*table[abs(jj)]; tmp [i] += array[j]*table[abs(jj)];
} }
} }
@ -563,7 +572,7 @@ void Phonon::smooth(double *array, const int npt)
memory->destroy(tmp); memory->destroy(tmp);
memory->destroy(table); memory->destroy(table);
return; return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -627,7 +636,7 @@ void Phonon::therm()
} while (T > 0.); } while (T > 0.);
fclose(fp); fclose(fp);
return; return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -742,7 +751,7 @@ void Phonon::local_therm()
} }
fclose(fp); fclose(fp);
return; return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -824,10 +833,12 @@ void Phonon::QMesh()
// display the unit cell info read // display the unit cell info read
printf("\n");for (int ii = 0; ii < 80; ++ii) printf("="); printf("\n"); printf("\n");for (int ii = 0; ii < 80; ++ii) printf("="); printf("\n");
printf("The basis vectors of the unit cell:\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]); 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("Atom(s) in the unit cell:\n");
printf(" No. type sx sy sz\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]); 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); if (num_atom > NUMATOM) printf(" ... (%d atoms omitted.)\n", num_atom - NUMATOM);
int mesh[3], shift[3], is_time_reversal = 0; int mesh[3], shift[3], is_time_reversal = 0;
@ -840,10 +851,6 @@ void Phonon::QMesh()
for (int i = 0; i < num_atom; ++i) for (int i = 0; i < num_atom; ++i)
for (int j = 0; j < 3; ++j) pos[i][j] = atpos[i][j]; 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 // 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); nq = spg_get_ir_reciprocal_mesh(grid_point, map, mesh, shift, is_time_reversal, latvec, pos, attyp, num_atom, symprec);
@ -878,7 +885,7 @@ void Phonon::QMesh()
#endif #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;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -993,7 +1000,7 @@ void Phonon::ldos_egv()
// evaluate the local vibrational thermal properties optionally // evaluate the local vibrational thermal properties optionally
local_therm(); local_therm();
return; return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -1004,8 +1011,7 @@ void Phonon::ShowCell()
printf("\n"); printf("\n");
for (int i = 0; i < 30; ++i) printf("="); for (int i = 0; i < 30; ++i) printf("=");
printf(" Unit Cell Info "); printf(" Unit Cell Info ");
for (int i = 0; i < 30; ++i) printf("="); for (int i = 0; i < 30; ++i) printf("="); printf("\n");
printf("\n");
printf("Number of atoms in the unit cell: %d\n", dynmat->nucell); printf("Number of atoms in the unit cell: %d\n", dynmat->nucell);
printf("Basis vectors of the unit cell:\n"); 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[0], dynmat->basevec[1], dynmat->basevec[2]);
@ -1021,7 +1027,7 @@ void Phonon::ShowCell()
for (int i = 0; i < 80; ++i) printf("="); for (int i = 0; i < 80; ++i) printf("=");
printf("\n"); printf("\n");
return; return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -1054,7 +1060,7 @@ void Phonon::Normalize()
} }
} }
return; return;
} }
/* ---------------------------------------------------------------------------- /* ----------------------------------------------------------------------------
@ -1081,7 +1087,7 @@ void Phonon::ComputeAll()
printf("Done!\n"); printf("Done!\n");
time->stop(); time->print(); delete time; time->stop(); time->print(); delete time;
return; return;
} }
/*------------------------------------------------------------------------------ /*------------------------------------------------------------------------------
@ -1095,7 +1101,7 @@ int Phonon::count_words(const char *line)
strcpy(copy,line); strcpy(copy,line);
char *ptr; char *ptr;
if ((ptr = strchr(copy,'#'))) *ptr = '\0'; if (ptr = strchr(copy,'#')) *ptr = '\0';
if (strtok(copy," \t\n\r\f") == NULL) { if (strtok(copy," \t\n\r\f") == NULL) {
memory->destroy(copy); memory->destroy(copy);

320
tools/phonon/phonopy.cpp Normal file
View File

@ -0,0 +1,320 @@
#ifdef FFTW3
#include <map>
#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<int, int> 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

36
tools/phonon/phonopy.h Normal file
View File

@ -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

30
tools/phonon/qnodes.cpp Normal file
View File

@ -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;
}

17
tools/phonon/qnodes.h Normal file
View File

@ -0,0 +1,17 @@
#ifndef QNODES_H
#define QNODES_H
#include <vector>
#include <string>
class QNodes {
public:
QNodes();
~QNodes();
std::vector<double> nodes;
std::vector<std::string> ndstr;
std::vector<double *> qs, qe;
std::vector<int> nqbin;
};
#endif

10
tools/phonon/timer.cpp
View File

@ -6,7 +6,8 @@ Timer::Timer()
{ {
flag = 0; flag = 0;
start(); start();
return;
return;
} }
/* ----------------------------------------------------------------------------- /* -----------------------------------------------------------------------------
@ -16,8 +17,7 @@ void Timer::start()
{ {
t1 = clock(); t1 = clock();
flag |= 1; flag |= 1;
return;
return;
} }
/* ----------------------------------------------------------------------------- /* -----------------------------------------------------------------------------
@ -29,7 +29,7 @@ void Timer::stop()
t2 = clock(); t2 = clock();
flag |= 2; flag |= 2;
} }
return; return;
} }
/* ----------------------------------------------------------------------------- /* -----------------------------------------------------------------------------
@ -42,7 +42,7 @@ void Timer::print()
cpu_time_used = ((double) (t2 - t1)) / CLOCKS_PER_SEC; cpu_time_used = ((double) (t2 - t1)) / CLOCKS_PER_SEC;
printf("Total CPU time used: %g seconds.\n", cpu_time_used); printf("Total CPU time used: %g seconds.\n", cpu_time_used);
return; return;
} }
/* ----------------------------------------------------------------------------- /* -----------------------------------------------------------------------------

2
tools/phonon/version.h
View File

@ -1 +1 @@
#define VERSION 8 #define VERSION 21