diff --git a/src/modules/quick_method_module.f90 b/src/modules/quick_method_module.f90 index 6e940095..633cc3e4 100644 --- a/src/modules/quick_method_module.f90 +++ b/src/modules/quick_method_module.f90 @@ -543,7 +543,6 @@ subroutine read_quick_method(self,keywd,ierr) if(found)then dataFileName = keyWD(i:i+j-2) endif -! 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 ce425459..0d15e262 100644 --- a/src/modules/quick_oeproperties_module.f90 +++ b/src/modules/quick_oeproperties_module.f90 @@ -42,21 +42,6 @@ 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%ext_grid) then call compute_oeprop_grid(quick_molspec%nextpoint,quick_molspec%extpointxyz) else if (quick_method%esp_charge) then