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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-14 19:51:30 +02:00
qp2/src/basis/basis.irp.f

123 lines
3.4 KiB
Fortran

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