FIXED EFIELD_1PDM IN HEADER FILE

fixed efield_1pdm needs MPI and OEI-nuc gradients need testing
merzlab · Jun 21, 2024 · 1492476 · 1492476
1 parent b6ec8ac
commit 1492476
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Showing 3 changed files with 13 additions and 17 deletions.
diff --git a/src/modules/include/attrashell.fh b/src/modules/include/attrashell.fh
@@ -285,4 +285,4 @@ subroutine attrashell(IIsh, JJsh)
 #elif defined (OEI)
   return
   end subroutine attrashellopt
-#endif
+#endif
diff --git a/src/modules/include/nuclearattra.fh b/src/modules/include/nuclearattra.fh
@@ -1133,17 +1133,13 @@ subroutine nuclearattraopt(Ips,Jps,IIsh,JJsh,NIJ1, &
 
          iA=quick_basis%katom(IIsh)
          iB=quick_basis%katom(JJsh)
-#if defined (OEPROP)
-         ! iC=iatom
-#elif defined (OEI)
+#if defined (OEI)
          iC=iatom
 #endif
 
          iAstart = (iA-1)*3
          iBstart = (iB-1)*3
-#if defined (OEPROP)
-         iCstart = (iC-1)*3
-#elif defined (OEI)
+#if defined (OEI)
          iCstart = (iC-1)*3
 #endif
 
@@ -1168,11 +1164,7 @@ subroutine nuclearattraopt(Ips,Jps,IIsh,JJsh,NIJ1, &
                Cgrad2=Cgrad2+Xconstant2*attraxiaoopt(2,itemp1,itemp2,0)
                Cgrad3=Cgrad3+Xconstant2*attraxiaoopt(3,itemp1,itemp2,0)
 
-#if defined (OEPROP)
-   efield(1) = efield(1)- CGrad1
-   efield(2) = efield(2)- CGrad2
-   efield(3) = efield(3)- CGrad3
-#elif defined (OEI)
+#if defined (OEI)
                itemp1new=trans(quick_basis%KLMN(1,III)+1,quick_basis%KLMN(2,III),quick_basis%KLMN(3,III))
                Agrad1=Agrad1+2.0d0*Xconstant2* &
                      quick_basis%gcexpo(ips,quick_basis%ksumtype(IIsh))*attraxiao(itemp1new,itemp2,0)
@@ -1232,7 +1224,11 @@ subroutine nuclearattraopt(Ips,Jps,IIsh,JJsh,NIJ1, &
       enddo
    enddo
 
-#if defined (OEI)
+#if defined (OEPROP)
+   efield(1) = efield(1)- CGrad1
+   efield(2) = efield(2)- CGrad2
+   efield(3) = efield(3)- CGrad3
+#elif defined (OEI)
    quick_qm_struct%gradient(iASTART+1) = quick_qm_struct%gradient(iASTART+1)+ AGrad1
    quick_qm_struct%gradient(iASTART+2) = quick_qm_struct%gradient(iASTART+2)+ AGrad2
    quick_qm_struct%gradient(iASTART+3) = quick_qm_struct%gradient(iASTART+3)+ AGrad3

diff --git a/src/modules/quick_oeproperties_module.f90 b/src/modules/quick_oeproperties_module.f90
@@ -21,6 +21,10 @@ module quick_oeproperties_module
 
  contains
 
+#define OEPROP
+#include "./include/attrashell.fh"
+#include "./include/nuclearattra.fh"
+#undef OEPROP
  !----------------------------------------------------------------------------!
  ! This is the subroutine that "computes" the Electrostatic Potential (ESP)   !
  ! at a given point , V(r) = V_nuc(r) + V_elec(r), and prints it to file.prop !
@@ -376,10 +380,6 @@ subroutine print_efield(efield_nuclear, efield_electronic, nextpoint, ierr)
   end do
 end subroutine print_efield
 
-#define OEPROP
-#include "./include/attrashell.fh"
-#include "./include/nuclearattra.fh"
-#undef OEPROP
 
 ! subroutine efield_1pdm(Ips,Jps,IIsh,JJsh,NIJ1, &
 !       Ax,Ay,Az,Bx,By,Bz,Cx,Cy,Cz,Px,Py,Pz,efield)