Merge pull request #672 from akohlmey/phana-w-tricubic

Streamline compilation of "phana" tool for fix phonon

tools/phonon/Makefile

@@ -1,7 +1,7 @@
 .SUFFIXES : .o .cpp
 # compiler and flags
-CC     = g++ -Wno-unused-result
+CC     = g++ -Wall
-LINK   = $(CC) -static
+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
+LPKINC = 
-LPKLIB = -L/opt/libs/clapack/3.2.1/lib -lclapack -lblas -lf2c #-lm
+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
+# UFLAG  = -DUseSPG
-SPGLIB = -L/opt/libs/spglib/1.8.2/lib -lsymspg
+# 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

tools/phonon/README

@@ -5,15 +5,9 @@
    analyse the phonon related information.
 #-------------------------------------------------------------------------------
 1. Dependencies
-   The clapack library is needed to solve the eigen problems,
+   The LAPACK library is needed to solve the eigen problems.
-   which could be downloaded from:
+   http://www.netlib.org/lapack/
-   http://www.netlib.org/clapack/
+   Intel MKL can be used as well.
-   
-   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 spglib is optionally needed, enabling one to evaluate the
    phonon density of states or vibrational thermal properties

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();

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 ( (int) 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 ( (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 ( 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(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 ( (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 ( 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(&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;

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 {

tools/phonon/green.cpp

@@ -224,7 +224,6 @@ void Green::recursion()
 {
   // local variables
   std::complex<double> Z, rec_x, rec_x_inv;
-  std::complex<double> cunit = std::complex<double>(0.,1.);
 
   double w = wmin;
 

tools/phonon/interpolate.cpp

@@ -1,7 +1,125 @@
 #include "interpolate.h"
-#include "math.h"
+#include <math.h>
 #include "global.h"
 
+///////////////////////
+// tricubic library code
+static int A[64][64] = {
+{ 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{ 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{-3, 3, 0, 0, 0, 0, 0, 0,-2,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{ 2,-2, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-3, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{-3, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2, 0,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{ 0, 0, 0, 0, 0, 0, 0, 0,-3, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2, 0,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{ 9,-9,-9, 9, 0, 0, 0, 0, 6, 3,-6,-3, 0, 0, 0, 0, 6,-6, 3,-3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 2, 2, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{-6, 6, 6,-6, 0, 0, 0, 0,-3,-3, 3, 3, 0, 0, 0, 0,-4, 4,-2, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2,-2,-1,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{ 2, 0,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{ 0, 0, 0, 0, 0, 0, 0, 0, 2, 0,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{-6, 6, 6,-6, 0, 0, 0, 0,-4,-2, 4, 2, 0, 0, 0, 0,-3, 3,-3, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2,-1,-2,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{ 4,-4,-4, 4, 0, 0, 0, 0, 2, 2,-2,-2, 0, 0, 0, 0, 2,-2, 2,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-3, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{ 0, 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
  * ---------------------------------------------------------------------------- */
@@ -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;
 }
-/* ---------------------------------------------------------------------------- */

tools/phonon/interpolate.h

@@ -5,11 +5,8 @@
 #include "stdlib.h"
 #include "string.h"
 #include "memory.h"
-#include <tricubic.h>
+
-extern "C"{
+extern "C" typedef struct { double r, i; } doublecomplex;
-#include "f2c.h"
-#include "clapack.h"
-}
 
 using namespace std;
 

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);

tools/phonon/version.h

@@ -1 +1 @@
-#define VERSION 7
+#define VERSION 8