mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 03:23:29 +01:00
117 lines
2.3 KiB
Fortran
117 lines
2.3 KiB
Fortran
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
|
|
|
|
BEGIN_DOC
|
|
! exponents of the 1-body Jastrow
|
|
END_DOC
|
|
|
|
implicit none
|
|
logical :: exists
|
|
|
|
PROVIDE ezfio_filename
|
|
|
|
if (mpi_master) then
|
|
call ezfio_has_tc_keywords_j1b_pen(exists)
|
|
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(j1b_pen, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
|
if (ierr /= MPI_SUCCESS) then
|
|
stop 'Unable to read j1b_pen with MPI'
|
|
endif
|
|
IRP_ENDIF
|
|
|
|
if (exists) then
|
|
|
|
if (mpi_master) then
|
|
write(6,'(A)') '.. >>>>> [ IO READ: j1b_pen ] <<<<< ..'
|
|
call ezfio_get_tc_keywords_j1b_pen(j1b_pen)
|
|
IRP_IF MPI
|
|
call MPI_BCAST(j1b_pen, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
|
if (ierr /= MPI_SUCCESS) then
|
|
stop 'Unable to read j1b_pen with MPI'
|
|
endif
|
|
IRP_ENDIF
|
|
endif
|
|
|
|
else
|
|
|
|
integer :: i
|
|
do i = 1, nucl_num
|
|
j1b_pen(i) = 1d5
|
|
enddo
|
|
|
|
endif
|
|
print*,'parameters for nuclei jastrow'
|
|
do i = 1, nucl_num
|
|
print*,'i,Z,j1b_pen(i)',i,nucl_charge(i),j1b_pen(i)
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, j1b_coeff, (nucl_num) ]
|
|
|
|
BEGIN_DOC
|
|
! coefficients of the 1-body Jastrow
|
|
END_DOC
|
|
|
|
implicit none
|
|
logical :: exists
|
|
|
|
PROVIDE ezfio_filename
|
|
|
|
if (mpi_master) then
|
|
call ezfio_has_tc_keywords_j1b_coeff(exists)
|
|
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(j1b_coeff, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
|
if (ierr /= MPI_SUCCESS) then
|
|
stop 'Unable to read j1b_coeff with MPI'
|
|
endif
|
|
IRP_ENDIF
|
|
|
|
if (exists) then
|
|
|
|
if (mpi_master) then
|
|
write(6,'(A)') '.. >>>>> [ IO READ: j1b_coeff ] <<<<< ..'
|
|
call ezfio_get_tc_keywords_j1b_coeff(j1b_coeff)
|
|
IRP_IF MPI
|
|
call MPI_BCAST(j1b_coeff, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
|
if (ierr /= MPI_SUCCESS) then
|
|
stop 'Unable to read j1b_coeff with MPI'
|
|
endif
|
|
IRP_ENDIF
|
|
endif
|
|
|
|
else
|
|
|
|
integer :: i
|
|
do i = 1, nucl_num
|
|
j1b_coeff(i) = 0d5
|
|
enddo
|
|
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|