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cleanup/simplification of compilation for fix phonon analysis tool "phana"

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- include the used tricubic functions directly as static functions
- silence compiler warnings
- define f2c.h imported data types directly or use C equivalents
- since the direct LAPACK API was called and not cLAPACK, declare LAPACK interface and depend only on LAPACK
- add proper dependencies
- disable automatic minor version number generation. step version manually.
- comment out optional spglib functionality by default
This commit is contained in:
Axel Kohlmeyer
2017-09-30 12:12:15 -04:00
parent f2c1172741
commit 4c71beb024
10 changed files with 182 additions and 54 deletions
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14
tools/phonon/phonon.cpp
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@ -42,7 +42,8 @@ Phonon::Phonon(DynMat *dm)
printf("\n");
for (int i = 0; i < 37; ++i) printf("=");
printf(" Menu ");
for (int i = 0; i < 37; ++i) printf("="); printf("\n");
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");
@ -60,7 +61,8 @@ Phonon::Phonon(DynMat *dm)
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");
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();
@ -414,7 +416,8 @@ void Phonon::vfanyq()
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");
for (int i = 0; i < ndim; ++i) printf("%lg ", egvs[i]);
printf("\n\n");
}
return;
@ -1001,7 +1004,8 @@ 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");
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]);
@ -1091,7 +1095,7 @@ int Phonon::count_words(const char *line)
strcpy(copy,line);
char *ptr;
if (ptr = strchr(copy,'#')) *ptr = '\0';
if ((ptr = strchr(copy,'#'))) *ptr = '\0';
if (strtok(copy," \t\n\r\f") == NULL) {
memory->destroy(copy);