Opium v4.1

INSTALL

@@ -1,6 +1,14 @@
 Installation & Usage:
 ---------------------
+---------------------
+MacOS Users
+---------------------
+If you don't want to compile the package, simply run
+"gopium" as regular "opium" excutable.
+An example would be as following:
+./gopium tests/O/HY/o tests/O/HY/o.log all ke rpt upf
 
+----------------------------------------------------------------
 Please visit the the OPIUM project web site at
 http://opium.sourceforge.net for information on installation and
 usage.

configure

@@ -1434,7 +1434,7 @@ ac_compile='$F77 -c $FFLAGS conftest.$ac_ext >&5'
 ac_link='$F77 -o conftest$ac_exeext $FFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
 ac_compiler_gnu=$ac_cv_f77_compiler_gnu
 if test -n "$ac_tool_prefix"; then
-  for ac_prog in ifort ifc efc gfortran pgf77 pgf90 fort fort77 pathf90
+  for ac_prog in ifc efc gfortran pgf77 pgf90 fort fort77 pathf90
   do
     # Extract the first word of "$ac_tool_prefix$ac_prog", so it can be a program name with args.
 set dummy $ac_tool_prefix$ac_prog; ac_word=$2
@@ -1476,7 +1476,7 @@ fi
 fi
 if test -z "$F77"; then
   ac_ct_F77=$F77
-  for ac_prog in ifort ifc efc gfortran pgf77 pgf90 fort fort77 pathf90
+  for ac_prog in ifc efc gfortran pgf77 pgf90 fort fort77 pathf90
 do
   # Extract the first word of "$ac_prog", so it can be a program name with args.
 set dummy $ac_prog; ac_word=$2

src/atom/dftsolve.F

@@ -150,7 +150,7 @@ subroutine dftsolve(zeff,ixc,exccut,ipsp,ifc,iexit,irel,
          enddo
       endif
 
-      if (ifc.eq.0) then
+      if (ifc.le.12) then
          do j = 1,norb
             eold(j) = en(j)
             nmax(j) = 0
@@ -281,7 +281,7 @@ subroutine dftsolve(zeff,ixc,exccut,ipsp,ifc,iexit,irel,
                ibound=ibd(m-ncore)               
             endif
 
-            if (ifc.eq.0.or.m.gt.ncore) then
+            if (ifc.le.12.or.m.gt.ncore) then
 
 c     if not a frozen core calc or if valence
                if (irel.eq.0) then
@@ -468,6 +468,7 @@ subroutine dftsolve(zeff,ixc,exccut,ipsp,ifc,iexit,irel,
      $              + (1.0 - xmix) * rvps(i,iorb)
             enddo
          enddo
+
          if (niter.eq.maxit) then
              goto 911
           endif
@@ -508,7 +509,7 @@ subroutine dftsolve(zeff,ixc,exccut,ipsp,ifc,iexit,irel,
             else
                ibound=ibd(m-ncore)
             endif
-            if (ifc.eq.0.and.ibound.eq.1) then
+            if (ifc.le.12.and.ibound.eq.1) then
                if (irel.eq.0) then
                   do i = 1,nmax(m)
                      f(i) = p(i) * rnl(i,m)**2
@@ -548,10 +549,6 @@ subroutine dftsolve(zeff,ixc,exccut,ipsp,ifc,iexit,irel,
 
       enddo
 
-c      close(77)
-c      close(78)
-c      close(79)
-c      close(80)
 
  505  format(1x,'!WARNING! positive eigenvalue predicted',
      $     ' in scpot  nlm=',i4,5x,'new e =',e13.7)

src/atom/do_nl.c

@@ -104,7 +104,7 @@ int do_nl(param_t *param, char *logfile, int insl ){
   irel=0;
   irelxc=0;
   iprint=1;
-  if (param->ixc < 0 || param->ixc == 7) {
+  if (param->ixc < 0) {
     nlpot2_.inl = 0;  
     if (insl != 0 ){
       printf("!!NOTE!!: All Hartree-Fock and hybrid functional tests are done with the semi-local form of the potential \n");
@@ -121,7 +121,17 @@ int do_nl(param_t *param, char *logfile, int insl ){
     insl=0;
     //printf("zeff=%lf ixc=%i exccut_temp=%lf ipsp=%i ifc=%i iexit=%i irel=%i iprint=%i",zeff,param->ixc,exccut_temp,ipsp,ifc,iexit,irel,iprint);
     hfsolve_(&zeff,&param->ixc,&exccut_temp,&ipsp,&ifc,&iexit,&irel,&iprint);
-  }else {
+  } else if (param->ixc == 7) {
+      printf("!!NOTE!!: Hybrid functional tests are now implemented with the non-local form of the potential \n");
+
+      fp_log = fopen(logfile, "a");
+
+      fprintf(fp_log,"!!NOTE!!: Hybrid functional tests are now implemented with the non-local form of the potential \n");
+
+      fclose(fp_log);
+
+      hfsolve_(&zeff,&param->ixc,&exccut_temp,&ipsp,&ifc,&iexit,&irel,&iprint);
+  } else {
     //printf("do nonlocal \n");
     //printf("zeff=%lf ixc=%i exccut_temp=%lf ipsp=%i ifc=%i iexit=%i irel=%i irelxc=%i iprint=%i",zeff,param->ixc,exccut_temp,ipsp,ifc,iexit,irel,irelxc,iprint);
     dftsolve_(&zeff,&param->ixc,&exccut_temp,&ipsp,&ifc,&iexit,&irel,&irelxc,&iprint);

src/atom/do_tc.c

@@ -59,7 +59,7 @@ int do_tc(param_t *param, char *logfile, int job, int doifc, int donl){
   int irelxc=0;
   int iminne=0;
   double e,dele,minne;
-  int ifc=0;
+  int ifc=doifc;
   int iexit=0;
   int iprint=1;
   int config,con1,con2;
@@ -121,7 +121,7 @@ int do_tc(param_t *param, char *logfile, int job, int doifc, int donl){
 
     ilogder_.ilogder = 0;
     if (job != -67) {
-      if (param->ixc<0) {
+      if (param->ixc<0 && param->ixc == 7) {
 	fprintf(stderr," No Log derivs for HF/DF yet :( \n");
 	exit(1);
       }
@@ -142,6 +142,8 @@ int do_tc(param_t *param, char *logfile, int job, int doifc, int donl){
       irelxc=0;
       if (param->ixc < 0){ 
 	hfsolve_(&param->z,&param->ixc,&exccut_temp,&ipsp,&ifc,&iexit,&irel,&iprint);
+      } else if(param->ixc == 7){
+	hfsolve_(&param->z,&param->ixc,&exccut_temp,&ipsp,&ifc,&iexit,&irel,&iprint);
       } else {
 
 	/*        for (i=0; i<param->ngrid+1; i++)
@@ -304,12 +306,14 @@ int do_tc(param_t *param, char *logfile, int job, int doifc, int donl){
     }
 
     irelxc=0;
-    ifc=0;
+    //ifc=0;
     ipsp=1;
     irel=0;
     if (param->ixc < 0) {
       hfsolve_(&zeff,&param->ixc,&exccut_temp,&ipsp,&ifc,&iexit,&irel,&iprint);
-    }else {
+    } else if (param->ixc == 7) {
+        hfsolve_(&zeff,&param->ixc,&exccut_temp,&ipsp,&ifc,&iexit,&irel,&iprint);
+    } else {
       /*
         for (i=0; i<param->ngrid+1; i++)
           for (j=0; j<aorb_.norb; j++)

src/atom/hfde.F

@@ -86,24 +86,8 @@ subroutine hfde(m,ipsp,zeff,dpm,iprint)
          imeth=2
       endif
 
-      !do mm=1,norb
-      !  do i = 1,np
-      !    write(29,*) rnl(i,mm)
-      !  enddo
-      !enddo
-
-
-
       call hfmethd(m,ipsp,p,zeff,azz,fail,iprint)
 
-      !do mm=1,norb
-      !  do i = 1,np
-      !    write(30,*) rnl(i,mm)
-      !  enddo
-      !enddo
-
-
-
       if (fail) goto 25
 
  12   continue

src/atom/hfenergy.F

@@ -90,7 +90,7 @@ subroutine hfenergy(ipsp,ixc,exccut,etotal,ehart,exx,ekn,irelxc)
         enddo
         maxim = max(maxim,nmax(m))
       enddo
-
+    
       !dft parts
 
       call hrtree(maxim,h,r,rsatom,rvh)