diff --git a/src/modules/quick_method_module.f90 b/src/modules/quick_method_module.f90 index d4210159..6e940095 100644 --- 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 index e4bc4057..ce425459 100644 --- 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 index de73b345..a0ee83dc 100644 --- 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