density is now being read for a general purpose use

merzlab · Nov 15, 2024 · 2d0c48f · 2d0c48f
1 parent 4f2a317
commit 2d0c48f
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Showing 3 changed files with 26 additions and 16 deletions.
diff --git a/src/modules/quick_method_module.f90 b/src/modules/quick_method_module.f90
@@ -543,7 +543,7 @@ subroutine read_quick_method(self,keywd,ierr)
                 if(found)then
                   dataFileName = keyWD(i:i+j-2)
                 endif
-                self%iscf = 1
+!                self%iscf = 1
             endif
 
             call upcase(keyWD,300)

diff --git a/src/modules/quick_oeproperties_module.f90 b/src/modules/quick_oeproperties_module.f90
@@ -42,20 +42,20 @@ Subroutine compute_oeprop()
    logical fail
    integer ierr, nbasis
 
-   if(quick_method%readPMat)then
-     nbasis = quick_molspec%nbasis
-     if(master)then
-       open(unit=iDataFile,file=dataFileName,status='OLD',form='UNFORMATTED')
-       call rchk_int(iDataFile, "nbasis", nbasis, fail)
-       call rchk_darray(iDataFile, "dense", nbasis, nbasis, 1, quick_qm_struct%dense, fail)
-       call rchk_darray(iDataFile, "denseSave", nbasis, nbasis, 1, quick_qm_struct%denseSave, fail)
-       close(iDataFile)
-     endif
-#ifdef MPIV
-     call MPI_BCAST(quick_qm_struct%denseSave,nbasis*nbasis,mpi_double_precision,0,MPI_COMM_WORLD,mpierror)
-     call MPI_BCAST(quick_qm_struct%dense,nbasis*nbasis,mpi_double_precision,0,MPI_COMM_WORLD,mpierror)
-#endif
-   endif
+!   if(quick_method%readPMat)then
+!     nbasis = quick_molspec%nbasis
+!     if(master)then
+!       open(unit=iDataFile,file=dataFileName,status='OLD',form='UNFORMATTED')
+!       call rchk_int(iDataFile, "nbasis", nbasis, fail)
+!       call rchk_darray(iDataFile, "dense", nbasis, nbasis, 1, quick_qm_struct%dense, fail)
+!       call rchk_darray(iDataFile, "denseSave", nbasis, nbasis, 1, quick_qm_struct%denseSave, fail)
+!       close(iDataFile)
+!     endif
+!#ifdef MPIV
+!     call MPI_BCAST(quick_qm_struct%denseSave,nbasis*nbasis,mpi_double_precision,0,MPI_COMM_WORLD,mpierror)
+!     call MPI_BCAST(quick_qm_struct%dense,nbasis*nbasis,mpi_double_precision,0,MPI_COMM_WORLD,mpierror)
+!#endif
+!   endif
 
    if (quick_method%ext_grid) then
       call compute_oeprop_grid(quick_molspec%nextpoint,quick_molspec%extpointxyz)

diff --git a/src/modules/quick_scf_module.f90 b/src/modules/quick_scf_module.f90
@@ -270,6 +270,16 @@ subroutine electdiis(jscf,ierr)
      !-------------- END MPI / ALL NODE -----------
 #endif
 
+   if(quick_method%readPMat)then
+     nbasis = quick_molspec%nbasis
+     if(master)then
+       open(unit=iDataFile,file=dataFileName,status='OLD',form='UNFORMATTED')
+       call rchk_int(iDataFile, "nbasis", nbasis, fail)
+       call rchk_darray(iDataFile, "dense", nbasis, nbasis, 1, quick_qm_struct%dense, fail)
+       close(iDataFile)
+     endif
+   endif
+
 #ifdef MPIV
      if (bMPI) then
   !      call MPI_BCAST(quick_qm_struct%o,nbasis*nbasis,mpi_double_precision,0,MPI_COMM_WORLD,mpierror)
@@ -723,7 +733,7 @@ subroutine electdiis(jscf,ierr)
 !             rewind(iDataFile)
              call wchk_int(iDataFile, "nbasis", nbasis, fail)
              call wchk_darray(iDataFile, "dense",    nbasis, nbasis, 1, quick_qm_struct%dense,    fail)
-             call wchk_darray(iDataFile, "denseSave",    nbasis, nbasis, 1, quick_qm_struct%denseSave,    fail)
+!             call wchk_darray(iDataFile, "denseSave",    nbasis, nbasis, 1, quick_qm_struct%denseSave,    fail)
              close(iDataFile)
           endif