Merge pull request #640 from edoapra/libext

cd fitting fixes

.github/workflows/github_actions_archs.yml

@@ -2,6 +2,8 @@ name: NWChem_CI_archs
 
 on:
   push:
+    paths-ignore:
+      - .gitlab-ci.yml
   pull_request:
   release:
   schedule:

.github/workflows/lint_python.yml

@@ -1,5 +1,9 @@
 name: lint_python
-on: [pull_request, push]
+on:
+  push:
+    paths-ignore:
+      - .gitlab-ci.yml
+  pull_request:
 jobs:
   lint_python:
     runs-on: ubuntu-latest

src/nwdft/coulomb/dft_fitcd.F

@@ -373,6 +373,14 @@ c
 c     write(*,*)' Dbl_MB(icgtf) = ',(Dbl_MB(icgtf+i),i=0,nbf_cd-1)
 c     write(*,*)' CD_coef = ',(CD_coef(i,ifit),i=1,nbf_cd)
          endif
+      if(oprint.and.me.eq.0.and..not.derfit )then
+        write(LuOut,*)
+        write(LuOut,'(a,f14.6,a,1pe13.6)')
+     &       '   CD fit integrated density:',rho_int,
+     &       '    Lagrange Mult.:  ',alpha
+        write(LuOut,*)
+        call util_flush(LuOut)
+      end if
       enddo
       endif
       if(.not.ma_pop_stack(lscr))
@@ -383,14 +391,6 @@ c     write(*,*)' CD_coef = ',(CD_coef(i,ifit),i=1,nbf_cd)
      &  call errquit('dft_fitcd: cannot pop stack',6, MA_ERR)
       
       
-      if(oprint.and.me.eq.0.and..not.derfit )then
-        write(LuOut,*)
-        write(LuOut,'(a,f14.6,a,1pe13.6)')
-     &       '   CD fit integrated density:',rho_int,
-     &       '    Lagrange Mult.:  ',alpha
-        write(LuOut,*)
-        call util_flush(LuOut)
-      end if
       
       return
       end

src/nwdft/xc/xc_getvxc.F

@@ -270,11 +270,11 @@ c
          ! Standard cd fitting needs the coefficients for the full
          ! density in each spin channel to get the right Fock
          ! matrices
-         elseif (CDFIT .and. (ipol.gt.1)) then
-            call daxpy(nbf_cd,1.0d0,cd_coef(1,2),1,cd_coef(1,1),1)
-            call dcopy(nbf_cd,cd_coef(1,1),1,cd_coef(1,2),1)
          endif
-
+      endif
+      if ((.not.adft).and.CDFIT .and. (ipol.gt.1)) then
+         call daxpy(nbf_cd,1.0d0,cd_coef(1,2),1,cd_coef(1,1),1)
+         call dcopy(nbf_cd,cd_coef(1,1),1,cd_coef(1,2),1)
       endif
 c
       if (oprint_intermediate_xc)then

src/tools/dra_f2c.patch

@@ -0,0 +1,13 @@
+--- ga-5.8.1/pario/dra/fortran.c	2021-12-24 09:41:28.000000000 -0800
++++ ga-5.8.1/pario/dra/fortran.c.new	2022-08-17 19:06:12.000000000 -0700
+@@ -43,6 +43,10 @@
+         )
+ {
+     ga_f2cstring(name, nlen, cname, DRA_MAX_NAME);
++    /* workaround for flen=0 on macos-12 */
++    if (flen == 0 ){
++      flen = strlen(filename);
++    }
+     ga_f2cstring(filename, flen, cfilename, DRA_MAX_FNAME);
+     return drai_create(type, dim1, dim2, cname, cfilename,
+             mode, reqdim1, reqdim2,d_a);

src/tools/get-tools-github

@@ -215,6 +215,7 @@ if [[ -d "ga-5.8.1" ]]; then
 	./nompif_patch.sh $GA_DIR
 	./ptstride_patch.sh $GA_DIR
 	patch -p0 -s -N < ./fujitsu.patch
+	patch -p0 -s -N < ./dra_f2c.patch
 	echo patched
 	touch ga-5.8.1/patched581
     fi