Opium v3.8

configure

@@ -3293,7 +3293,7 @@ case $ac_cv_host in
       if test x"$CFLAGS" = "x-g"; then
 	CFLAGS="-O3"
       fi
-      NOOPT="-O0 -r8"
+      NOOPT="-O0"
     fi
     ;;
 
@@ -3312,12 +3312,12 @@ case $ac_cv_host in
       else
 	LDFLAGS="$LDFLAGS -lUfor -lFutil -lfor"
       fi
-      NOOPT="-O0 -r8"
+      NOOPT="-O0"
     fi
     ;;
 
   *86-pc-linux-*)
-    NOOPT="-O0 -r8"
+    NOOPT="-O0"
     if test $FCT = pgf77 || test $FCT = pgf90; then
             # Extract the first word of "pgf77", so it can be a program name with args.
 set dummy pgf77; ac_word=$2
@@ -3367,7 +3367,7 @@ fi
     if test $FCT = ifc || test $FCT = ifort; then
       LD=$F77
       LDFLAGS="$LDFLAGS -Vaxlib"
-      test x"$FFLAGS" = x-g && FFLAGS="-O3 -save -r8"
+      test x"$FFLAGS" = x-g && FFLAGS="-O3 -save -r8 -fp-model strict"
       LDFLAGS="$LDFLAGS -L$i -static-libcxa"
 
       if test $FCT = ifort; then
@@ -3410,7 +3410,7 @@ fi
     if test $FCT = ifc || test $FCT = ifort; then
       LD=$FCT
       LDFLAGS="$LDFLAGS -Vaxlib"
-      test x"$FFLAGS" = x-g && FFLAGS="-O3 -save -r8 "
+      test x"$FFLAGS" = x-g && FFLAGS="-O3 -save -r8 -fp-model strict"
       LDFLAGS="$LDFLAGS -L$i -static-libcxa"
 
       if test $FCT = ifort; then
@@ -3444,7 +3444,7 @@ fi
 
 
   *x86_64*linux-*)
-    NOOPT="-O0 -r8"
+    NOOPT="-O0"
     if test $FCT = pgf77 || test $FCT = pgf90; then
             # Extract the first word of "pgf77", so it can be a program name with args.
 set dummy pgf77; ac_word=$2
@@ -3494,7 +3494,7 @@ fi
     if test $FCT = ifc || test $FCT = ifort; then
       LD=$FCT
       LDFLAGS="$LDFLAGS -Vaxlib"
-      test x"$FFLAGS" = x-g && FFLAGS="-O3 -save -r8 "
+      test x"$FFLAGS" = x-g && FFLAGS="-O3 -save -r8 -fp-model strict"
       LDFLAGS="$LDFLAGS -L$i -static-libcxa"
 
       if test $FCT = ifort; then
@@ -3579,7 +3579,7 @@ fi
 
 
 if test $FCT = fort77; then
-  NOOPT="-O0 -r8"
+  NOOPT="-O0"
   FFLAGS="-r8 $FFLAGS"
   if test "${f2c_libraries+set}" = set; then
     LDFLAGS="-L$f2c_libraries $LDFLAGS"

configure.ac

@@ -154,7 +154,7 @@ dnl SGI's native C and fortran compilers
       if test x"$CFLAGS" = "x-g"; then
 	CFLAGS="-O3"
       fi
-      NOOPT="-O0 -r8"
+      NOOPT="-O0"
     fi
     ;;
 
@@ -174,13 +174,13 @@ dnl alpha linux with Compaq (HP)'s ccc and fort compilers
       else
 	LDFLAGS="$LDFLAGS -lUfor -lFutil -lfor"
       fi
-      NOOPT="-O0 -r8"
+      NOOPT="-O0"
     fi
     ;;
 
 dnl 32 bit PC running linux
   *86-pc-linux-*)
-    NOOPT="-O0 -r8"	
+    NOOPT="-O0"	
     if test $FCT = pgf77 || test $FCT = pgf90; then
       dnl do this to get the library path correct
       AC_PATH_PROG([XPGF77],[pgf77],[huh],[$PATH])
@@ -192,7 +192,7 @@ dnl 32 bit PC running linux
     if test $FCT = ifc || test $FCT = ifort; then
       LD=$F77
       LDFLAGS="$LDFLAGS -Vaxlib"
-      test x"$FFLAGS" = x-g && FFLAGS="-O3 -save -r8"
+      test x"$FFLAGS" = x-g && FFLAGS="-O3 -save -r8 -fp-model strict"
       LDFLAGS="$LDFLAGS -L$i -static-libcxa"
 
       if test $FCT = ifort; then
@@ -235,7 +235,7 @@ dnl 32 bit PC running linux
     if test $FCT = ifc || test $FCT = ifort; then
       LD=$FCT
       LDFLAGS="$LDFLAGS -Vaxlib"
-      test x"$FFLAGS" = x-g && FFLAGS="-O3 -save -r8 "
+      test x"$FFLAGS" = x-g && FFLAGS="-O3 -save -r8 -fp-model strict"
       LDFLAGS="$LDFLAGS -L$i -static-libcxa"
 
       if test $FCT = ifort; then
@@ -270,7 +270,7 @@ dnl 32 bit PC running linux
 
 dnl 64bit PC running linux 
   *x86_64*linux-*)
-    NOOPT="-O0 -r8"	
+    NOOPT="-O0"	
     if test $FCT = pgf77 || test $FCT = pgf90; then
       dnl do this to get the library path correct
       AC_PATH_PROG([XPGF77],[pgf77],[huh],[$PATH])
@@ -282,7 +282,7 @@ dnl 64bit PC running linux
     if test $FCT = ifc || test $FCT = ifort; then
       LD=$FCT
       LDFLAGS="$LDFLAGS -Vaxlib"
-      test x"$FFLAGS" = x-g && FFLAGS="-O3 -save -r8 "
+      test x"$FFLAGS" = x-g && FFLAGS="-O3 -save -r8 -fp-model strict"
       LDFLAGS="$LDFLAGS -L$i -static-libcxa"
 
       if test $FCT = ifort; then
@@ -329,7 +329,7 @@ AC_PATH_PROG([XFORT77],[fort77],[huh],[$PATH])
 
 dnl looks like we are stuck with fort77 and f2c
 if test $FCT = fort77; then
-  NOOPT="-O0 -r8"
+  NOOPT="-O0"
   FFLAGS="-r8 $FFLAGS"
   if test "${f2c_libraries+set}" = set; then
     LDFLAGS="-L$f2c_libraries $LDFLAGS"

doc/CHANGELOG

@@ -401,17 +401,43 @@ Patch to enable partial core corrections for the .recpot (castep) format
 
 6) worked more on gfortran compatibility
 
+3.5 -> 3.6 
 
+1) Added fully-relativisitc psps -- needed significant modifications which resulted in many routines needed changing 
 
+2) Restored most if not all of the support for separate command line action (>>opium al log ae ; >>opium al log ps ; etc..) which had been lost in previous releases. 
 
+3) Implemented QuantumESPRESSO's upf version 1 psp output. Version 2 is in progress. 
 
+4) Added DNL modifications from Ben Truscott 
 
+5) Added Flexib corrections submitted by Keith Refson 
 
 
+3.6 -> 3.7 
 
+1) Added "teter" output which is format usable for frl/spin-orbit in ABINIT 
 
+2) Added "upf" (version 1) output which can be used for Quantum-Espresso (including frl/spin-orbit calculations) 
 
+3) Added "qso" output which is suitable for "QBOX" calculations 
 
+4) Added "QSOMesh" keyblock to define a linear mesh upon which the psp can be defined 
+
+5) Cleaned up a number of warning and error message output 
+
+6) Changed the printing in pwf and recpot output so gfortran will now work. 
+
+7) NOTE to MAC users: This will be the first Mac release that was prepared on "Lion". The Mac executable should be fine on older Intel systems, however, PPC Mac can no longer use the static Mac binary.
+
+
+3.7 -> 3.8 
+
+1) Restored the PCC version number for the recpot output.
+
+2) Added PCC for the QE upf output.
+
+3) Cleaned up a lot of the printing errors for the gfortran version.
 
 
 

makevars_static

@@ -0,0 +1,12 @@
+CC=/share/apps/intel/Compiler/11.1/073/bin/ia32/icc
+CFLAGS=-I../include -I../FlexiLib -I../uniPPlib -g -O2 -DCSYS=\"'Linux 2.6.9-42.ELsmp x86_64'\" -DCHOST=\"pzt.wm.edu\" -DCDATE=\"'Mon Apr 27 12:45:31 EDT 2009'\" 
+CPP=/share/apps/intel/Compiler/11.1/073/bin/ia32/icc -E
+FC=/share/apps/intel/Compiler/11.1/073/bin/ia32/ifort
+FFLAGS=-O2 -save -r8 -mp1
+FPP=/usr/bin/cpp
+FPPFLAGS=
+LD=/share/apps/intel/Compiler/11.1/073/bin/ia32/ifort
+LDFLAGS= -lm -Vaxlib  -nofor_main  -L/share/apps/intel/Compiler/11.1/073/lib -L/usr/lib/gcc/x86_64-redhat-linux/4.1.2/../../../../lib -static
+RANLIB=ranlib
+AR=/usr/bin/ar
+NOOPT=-O0 -r8

src/main/opium.c

@@ -24,7 +24,7 @@
 *                                                                           *
 ****************************************************************************/
 
-#define VERSION "3.7"
+#define VERSION "3.8"
 #ifndef CHOST
 #define CHOST "unknown"
 #endif

src/output/do_qeupf.c

@@ -110,6 +110,7 @@ int do_qeupf(param_t *param, FILE *fp_param, char *logfile){
   for (i=0; i<param->norb - param->nval; i++)
     zeff -= param->wnl[i];
 
+
   /* read in the local potential  */
   sprintf(filename, "%s.loc", param->name);
   fp = fopen(filename, "rb");
@@ -142,14 +143,14 @@ int do_qeupf(param_t *param, FILE *fp_param, char *logfile){
     fread(rnl[i], sizeof(double), param->ngrid, fp);
     fclose(fp);
   }
-
+  /* read in pcc */
   if (param->rpcc > 0.){
     sprintf(filename, "%s.rho_pcore", param->name);
     fp = fopen(filename, "rb");
     fread(rscore, sizeof(double), param->ngrid, fp);
     fclose(fp);
   }
-
+  
 
   /* First put in the param file: */
 
@@ -221,6 +222,17 @@ int do_qeupf(param_t *param, FILE *fp_param, char *logfile){
   fprintf(fp,"  </PP_RAB>\n");
   fprintf(fp,"</PP_MESH>\n");
 
+  if (param->rpcc > 1e-6){
+
+    fprintf(fp,"\n\n<PP_NLCC>\n");
+    for (i=0;i<param->ngrid;i++){
+      fprintf(fp,"%19.16le ",rscore[i]/rr[i]/rr[i]/4.0/M_PI);
+      if( (i+1)%4 == 0 ) fprintf(fp,"\n");
+    }
+    if(i%4 !=0 ) fprintf(fp,"\n");
+    fprintf(fp,"</PP_NLCC>\n");
+  }
+
   fprintf(fp,"\n\n<PP_LOCAL>\n");
   for (i=0;i<param->ngrid;i++){
     fprintf(fp,"%19.16le ",nlcore[i]/rr[i]);

src/output/do_recpot.c

@@ -171,5 +171,5 @@ void writeparam_(FILE *fpp, FILE *fpp_param, double *ecutev, int *version) {
 
 
   fprintf(fpp, "END COMMENT \n");
-
+  fprintf(fpp, " 3 %d \n",*version);
 }

src/output/do_siesta.c

@@ -33,6 +33,8 @@
 #define M_PI 3.14159265358979323846
 #endif
 
+#define MAX(a, b)   (((a) > (b)) ? (a):(b))
+
 #include "parameter.h"        /* defines structure: 'param_t' */
 #include "cdim.h"        /* fortran code parameters */
 #include "do_siesta.h"          /* the module's own header */
@@ -211,7 +213,7 @@ int do_siesta(param_t *param, FILE *fp_param, char *logfile){
   for (i=0; i<param->nval;i++){
     if (param->npot[i]==0) {
       ii=i+ncore;
-      fprintf(fp_out,"%d%c%5.2f  r=%5.2f/",nlm_label(param->nlm[ii]).n,xao[nlm_label(param->nlm[ii]).l],param->wnl[ii],param->rc[i]);
+      fprintf(fp_out,"%d%c%5.2f  r=%5.2f/",nlm_label(param->nlm[ii]).n,xao[nlm_label(param->nlm[ii]).l],MAX(param->wnl[ii],0),param->rc[i]);
     }
   }
   fprintf(fp_out,"\n");

src/output/nwrite.c

@@ -33,7 +33,7 @@ static int counter;
 
 void nwrite_(FILE *fp, char *linetag, int *n, char *format, double *x){
 
-  if (counter==0) fprintf(fp, "%s", linetag);
+  if (counter==0) fprintf(fp, "%s", "E");
 
   fprintf(fp, format, *x);
 
@@ -44,10 +44,32 @@ void nwrite_(FILE *fp, char *linetag, int *n, char *format, double *x){
     counter=0;
   }
 }
+void nwrite2_(FILE *fp, int *n, char *format, double *x){
+
+  fprintf(fp, format, *x);
+
+  if (counter<*n-1)
+    ++counter;
+  else{
+    fprintf(fp, "\n");
+    counter=0;
+  }
+}
 
 void iwrite_(FILE *fp, char *linetag, int *n, char *format, int *x){
 
-  if (counter==0) fprintf(fp, "%s", linetag);
+  if (counter==0) fprintf(fp, "%s", "");
+
+  fprintf(fp, format, *x);
+
+  if (counter<*n-1)
+    ++counter;
+  else{
+    fprintf(fp, "\n");
+    counter=0;
+  }
+}
+void iwrite2_(FILE *fp, int *n, char *format, int *x){
 
   fprintf(fp, format, *x);