9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-24 12:33:30 +01:00
qp2/plugins/local/jastrow/env_param.irp.f
2024-01-18 12:10:49 +01:00

103 lines
2.2 KiB
Fortran

! ---
BEGIN_PROVIDER [double precision, env_expo, (nucl_num)]
&BEGIN_PROVIDER [double precision, env_coef, (nucl_num)]
BEGIN_DOC
!
! parameters of the env of the 2e-Jastrow
!
END_DOC
implicit none
logical :: exists
integer :: i
integer :: ierr
PROVIDE ezfio_filename
! ---
if (mpi_master) then
call ezfio_has_jastrow_env_expo(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'
call MPI_BCAST(env_expo, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read env_expo with MPI'
endif
IRP_ENDIF
if (exists) then
if (mpi_master) then
write(6,'(A)') '.. >>>>> [ IO READ: env_expo ] <<<<< ..'
call ezfio_get_jastrow_env_expo(env_expo)
IRP_IF MPI
call MPI_BCAST(env_expo, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read env_expo with MPI'
endif
IRP_ENDIF
endif
else
env_expo = 1d5
call ezfio_set_jastrow_env_expo(env_expo)
endif
! ---
if (mpi_master) then
call ezfio_has_jastrow_env_coef(exists)
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
call MPI_BCAST(env_coef, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read env_coef with MPI'
endif
IRP_ENDIF
if (exists) then
if (mpi_master) then
write(6,'(A)') '.. >>>>> [ IO READ: env_coef ] <<<<< ..'
call ezfio_get_jastrow_env_coef(env_coef)
IRP_IF MPI
call MPI_BCAST(env_coef, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read env_coef with MPI'
endif
IRP_ENDIF
endif
else
env_coef = 1d0
call ezfio_set_jastrow_env_coef(env_coef)
endif
! ---
print *, ' parameters for nuclei jastrow'
print *, ' i, Z, env_expo, env_coef'
do i = 1, nucl_num
write(*,'(I4, 2x, 3(E15.7, 2X))') i, nucl_charge(i), env_expo(i), env_coef(i)
enddo
END_PROVIDER
! ---