diff --git a/tools/phonon/Makefile b/tools/phonon/Makefile index 0aacb1e086..67f9b91fdf 100644 --- a/tools/phonon/Makefile +++ b/tools/phonon/Makefile @@ -1,7 +1,7 @@ .SUFFIXES : .o .cpp # compiler and flags -CC = g++ -Wno-unused-result -LINK = $(CC) -static +CC = g++ -Wall +LINK = $(CC) CFLAGS = -O3 $(DEBUG) $(UFLAG) # OFLAGS = -O3 $(DEBUG) @@ -9,18 +9,17 @@ INC = $(LPKINC) $(TCINC) $(SPGINC) LIB = $(LPKLIB) $(TCLIB) $(SPGLIB) # # cLapack library needed -LPKINC = -I/opt/libs/clapack/3.2.1/include -LPKLIB = -L/opt/libs/clapack/3.2.1/lib -lclapack -lblas -lf2c #-lm +LPKINC = +LPKLIB =-llapack # -# Tricubic library needed -TCINC = -I/opt/libs/tricubic/1.0/include -TCLIB = -L/opt/libs/tricubic/1.0/lib -ltricubic # # spglib 1.8.2, used to get the irreducible q-points # if UFLAG is not set, spglib won't be used. -UFLAG = -DUseSPG -SPGINC = -I/opt/libs/spglib/1.8.2/include -SPGLIB = -L/opt/libs/spglib/1.8.2/lib -lsymspg + +# UFLAG = -DUseSPG +# SPGINC = -I/opt/libs/spglib/1.8.2/include +# SPGLIB = -L/opt/libs/spglib/1.8.2/lib -lsymspg + # if spglib other than version 1.8.2 is used, please # modify file phonon.cpp, instruction can be found by searching 1.8.2 @@ -36,7 +35,7 @@ SRC = $(wildcard *.cpp) OBJ = $(SRC:.cpp=.o) #==================================================================== -all: ver ${EXE} +all: ${EXE} ${EXE}: $(OBJ) $(LINK) $(OFLAGS) $(OBJ) $(LIB) -o $@ @@ -59,3 +58,16 @@ 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 ae6383b6bd..b54d96d8a3 100644 --- a/tools/phonon/README +++ b/tools/phonon/README @@ -5,15 +5,9 @@ analyse the phonon related information. #------------------------------------------------------------------------------- 1. Dependencies - 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 be obtained from: - http://orca.princeton.edu/francois/software/tricubic/ - or - http://1drv.ms/1J2WFYk + The LAPACK library is needed to solve the eigen problems. + http://www.netlib.org/lapack/ + Intel MKL can be used as well. The spglib is optionally needed, enabling one to evaluate the phonon density of states or vibrational thermal properties diff --git a/tools/phonon/disp.cpp b/tools/phonon/disp.cpp index 2fa603916c..218e01e7fc 100644 --- a/tools/phonon/disp.cpp +++ b/tools/phonon/disp.cpp @@ -18,7 +18,8 @@ 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"); + for (int ii = 0; ii < 80; ++ii) printf("="); + printf("\n"); #ifdef UseSPG // ask method to generate q-lines int method = 2; @@ -53,7 +54,6 @@ void Phonon::pdisp() 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"); @@ -2844,7 +2844,8 @@ void Phonon::pdisp() 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"); + for (int ii = 0; ii < 80; ++ii) printf("="); + printf("\n"); delete []fname; nodes.clear(); diff --git a/tools/phonon/dynmat.cpp b/tools/phonon/dynmat.cpp index e82f473130..3b7bfe8268 100644 --- a/tools/phonon/dynmat.cpp +++ b/tools/phonon/dynmat.cpp @@ -3,6 +3,11 @@ #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 DynMat::DynMat(int narg, char **arg) { @@ -81,7 +86,8 @@ DynMat::DynMat(int narg, char **arg) 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"); + 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); @@ -117,11 +123,11 @@ DynMat::DynMat(int narg, char **arg) 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);} + 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); car2dir(); @@ -229,9 +235,9 @@ return; int DynMat::geteigen(double *egv, int flag) { char jobz, uplo; - integer n, lda, lwork, lrwork, *iwork, liwork, info; + long int n, lda, lwork, lrwork, *iwork, liwork, info; doublecomplex *work; - doublereal *w = &egv[0], *rwork; + double *w = &egv[0], *rwork; n = fftdim; if (flag) jobz = 'V'; @@ -338,7 +344,8 @@ void DynMat::EnforceASR() 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"); + for (int i=0; i<80; i++) printf("="); + printf("\n"); return; } @@ -404,7 +411,8 @@ void DynMat::EnforceASR() if (i == 99){ printf("...... (%d more skiped)", fftdim-100); break;} } printf("\n"); - for (int i = 0; i < 80; ++i) printf("="); printf("\n\n"); + for (int i = 0; i < 80; ++i) printf("="); + printf("\n\n"); return; } @@ -456,7 +464,7 @@ return; * --------------------------------------------------------------------*/ void DynMat::GaussJordan(int n, double *Mat) { - int i,icol,irow,j,k,l,ll,idr,idc; + int i,icol=0,irow=0,j,k,l,ll,idr,idc; int *indxc,*indxr,*ipiv; double big, nmjk; double dum, pivinv; diff --git a/tools/phonon/dynmat.h b/tools/phonon/dynmat.h index 1d6e716584..f5bd4010b8 100644 --- a/tools/phonon/dynmat.h +++ b/tools/phonon/dynmat.h @@ -7,11 +7,6 @@ #include "memory.h" #include "interpolate.h" -extern "C"{ -#include "f2c.h" -#include "clapack.h" -} - using namespace std; class DynMat { diff --git a/tools/phonon/green.cpp b/tools/phonon/green.cpp index 8f8946dc4f..35514c03fb 100644 --- a/tools/phonon/green.cpp +++ b/tools/phonon/green.cpp @@ -224,7 +224,6 @@ void Green::recursion() { // local variables std::complex Z, rec_x, rec_x_inv; - std::complex cunit = std::complex(0.,1.); double w = wmin; diff --git a/tools/phonon/interpolate.cpp b/tools/phonon/interpolate.cpp index 8c0cbde1ce..954062d415 100644 --- a/tools/phonon/interpolate.cpp +++ b/tools/phonon/interpolate.cpp @@ -1,7 +1,125 @@ #include "interpolate.h" -#include "math.h" +#include #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, 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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, 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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 * ---------------------------------------------------------------------------- */ @@ -274,7 +392,8 @@ void Interpolate::set_method() which =2-im%2; printf("Your selection: %d\n", which); - for(int i=0; i<80; i++) printf("="); printf("\n\n"); + for(int i=0; i<80; i++) printf("="); + printf("\n\n"); if (which == 1) tricubic_init(); @@ -306,4 +425,3 @@ void Interpolate::reset_gamma() return; } -/* ---------------------------------------------------------------------------- */ diff --git a/tools/phonon/interpolate.h b/tools/phonon/interpolate.h index e192fcac87..04a358ae71 100644 --- a/tools/phonon/interpolate.h +++ b/tools/phonon/interpolate.h @@ -5,11 +5,8 @@ #include "stdlib.h" #include "string.h" #include "memory.h" -#include -extern "C"{ -#include "f2c.h" -#include "clapack.h" -} + +extern "C" typedef struct { double r, i; } doublecomplex; using namespace std; diff --git a/tools/phonon/phonon.cpp b/tools/phonon/phonon.cpp index 43bea111b4..065885cf3f 100644 --- a/tools/phonon/phonon.cpp +++ b/tools/phonon/phonon.cpp @@ -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); diff --git a/tools/phonon/version.h b/tools/phonon/version.h index 8ed0e80aa7..decab631b0 100644 --- a/tools/phonon/version.h +++ b/tools/phonon/version.h @@ -1 +1 @@ -#define VERSION 7 +#define VERSION 8