BEGIN_PROVIDER [ double precision, shell_normalization_factor , (shell_num) ] implicit none BEGIN_DOC ! Number of primitives per |AO| END_DOC logical :: has PROVIDE ezfio_filename if (mpi_master) then if (size(shell_normalization_factor) == 0) return call ezfio_has_basis_shell_normalization_factor(has) if (has) then write(6,'(A)') '.. >>>>> [ IO READ: shell_normalization_factor ] <<<<< ..' call ezfio_get_basis_shell_normalization_factor(shell_normalization_factor) else double precision :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c integer :: l, powA(3), nz integer :: i,j,k nz=100 C_A(1) = 0.d0 C_A(2) = 0.d0 C_A(3) = 0.d0 do i=1,shell_num powA(1) = shell_ang_mom(i) powA(2) = 0 powA(3) = 0 norm = 0.d0 do k=1, prim_num if (shell_index(k) /= i) cycle do j=1, prim_num if (shell_index(j) /= i) cycle call overlap_gaussian_xyz(C_A,C_A,prim_expo(j),prim_expo(k), & powA,powA,overlap_x,overlap_y,overlap_z,c,nz) norm = norm+c*prim_coef(j)*prim_coef(k) * prim_normalization_factor(j) * prim_normalization_factor(k) enddo enddo shell_normalization_factor(i) = 1.d0/dsqrt(norm) enddo endif endif IRP_IF MPI_DEBUG print *, irp_here, mpi_rank call MPI_BARRIER(MPI_COMM_WORLD, ierr) IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: ierr call MPI_BCAST( shell_normalization_factor, (shell_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr) if (ierr /= MPI_SUCCESS) then stop 'Unable to read shell_normalization_factor with MPI' endif IRP_ENDIF call write_time(6) END_PROVIDER BEGIN_PROVIDER [ double precision, prim_normalization_factor , (prim_num) ] implicit none BEGIN_DOC ! Number of primitives per |AO| END_DOC logical :: has PROVIDE ezfio_filename if (mpi_master) then if (size(prim_normalization_factor) == 0) return call ezfio_has_basis_prim_normalization_factor(has) if (has) then write(6,'(A)') '.. >>>>> [ IO READ: prim_normalization_factor ] <<<<< ..' call ezfio_get_basis_prim_normalization_factor(prim_normalization_factor) else double precision :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c integer :: l, powA(3), nz integer :: i,j,k nz=100 C_A(1) = 0.d0 C_A(2) = 0.d0 C_A(3) = 0.d0 do i=1,shell_num powA(1) = shell_ang_mom(i) powA(2) = 0 powA(3) = 0 do k=1, prim_num if (shell_index(k) /= i) cycle call overlap_gaussian_xyz(C_A,C_A,prim_expo(k),prim_expo(k), & powA,powA,overlap_x,overlap_y,overlap_z,norm,nz) prim_normalization_factor(k) = 1.d0/dsqrt(norm) enddo enddo endif endif IRP_IF MPI_DEBUG print *, irp_here, mpi_rank call MPI_BARRIER(MPI_COMM_WORLD, ierr) IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: ierr call MPI_BCAST( prim_normalization_factor, (prim_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr) if (ierr /= MPI_SUCCESS) then stop 'Unable to read prim_normalization_factor with MPI' endif IRP_ENDIF call write_time(6) END_PROVIDER