mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-01 19:05:29 +02:00
101 lines
2.2 KiB
Fortran
101 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 1-body Jastrow
|
|
END_DOC
|
|
|
|
implicit none
|
|
logical :: exists
|
|
integer :: i
|
|
integer :: ierr
|
|
|
|
PROVIDE ezfio_filename
|
|
|
|
! ---
|
|
|
|
if (mpi_master) then
|
|
call ezfio_has_hamiltonian_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_hamiltonian_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
|
|
do i = 1, nucl_num
|
|
env_expo(i) = 1d5
|
|
enddo
|
|
endif
|
|
|
|
! ---
|
|
|
|
if (mpi_master) then
|
|
call ezfio_has_hamiltonian_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_hamiltonian_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
|
|
do i = 1, nucl_num
|
|
env_coef(i) = 1d0
|
|
enddo
|
|
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
|
|
|
|
! ---
|
|
|