-sty 0 format fixed with libcint

grimme-lab · Feb 11, 2025 · 22c76c3 · 22c76c3
1 parent 4b1f8e8
commit 22c76c3
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/libcint.f b/libcint.f
@@ -180,7 +180,7 @@ subroutine overlap(ncent,nprims,nbf,overlap_AO)
       orb_cart(10,10)=3
       ! For cartesian basis libcint uses d and f not normalized
       if(spherical)then
-      norm_cart=1.0
+      norm_cart=1.0d0
       else
         norm_cart=1.0d0
         norm_cart(6,1)=1.0d0

diff --git a/readbasmold.f b/readbasmold.f
@@ -723,7 +723,7 @@ subroutine readmold(mform,imethod,ncent,nmo,nbf,nprims,cc,ccspin
 
       if(imethod*nbf.gt.nmo)then
          write(*,*) 'spherical AO basis'
-         if(mform==1.or.mform==2)then
+         if(mform==0.or.mform==1.or.mform==2)then
          spherical=.true.
          else
          spherical=.false.