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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-09 17:33:05 +02:00
qp2/plugins/local/jastrow/bh_param.irp.f
2024-02-23 23:51:03 +01:00

253 lines
6.0 KiB
Fortran

BEGIN_PROVIDER [double precision, jBH_ee, (nucl_num)]
&BEGIN_PROVIDER [double precision, jBH_en, (nucl_num)]
&BEGIN_PROVIDER [double precision, jBH_c , (jBH_size, nucl_num)]
&BEGIN_PROVIDER [integer , jBH_m , (jBH_size, nucl_num)]
&BEGIN_PROVIDER [integer , jBH_n , (jBH_size, nucl_num)]
&BEGIN_PROVIDER [integer , jBH_o , (jBH_size, nucl_num)]
BEGIN_DOC
!
! parameters of Boys-Handy-Jastrow
!
END_DOC
implicit none
logical :: exists
integer :: i_nucl, p
integer :: ierr
PROVIDE ezfio_filename
! ---
if(mpi_master) then
call ezfio_has_jastrow_jBH_ee(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(jBH_ee, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if(ierr /= MPI_SUCCESS) then
stop 'Unable to read Boys-Handy e-e param with MPI'
endif
IRP_ENDIF
if(exists) then
if(mpi_master) then
write(6,'(A)') '.. >>>>> [ IO READ: jBH_ee ] <<<<< ..'
call ezfio_get_jastrow_jBH_ee(jBH_ee)
IRP_IF MPI
call MPI_BCAST(jBH_ee, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if(ierr /= MPI_SUCCESS) then
stop 'Unable to read jBH_ee with MPI'
endif
IRP_ENDIF
endif
else
jBH_ee = 1.d0
call ezfio_set_jastrow_jBH_ee(jBH_ee)
endif
! ---
if(mpi_master) then
call ezfio_has_jastrow_jBH_en(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(jBH_en, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if(ierr /= MPI_SUCCESS) then
stop 'Unable to read Boys-Handy e-n param with MPI'
endif
IRP_ENDIF
if(exists) then
if(mpi_master) then
write(6,'(A)') '.. >>>>> [ IO READ: jBH_en ] <<<<< ..'
call ezfio_get_jastrow_jBH_en(jBH_en)
IRP_IF MPI
call MPI_BCAST(jBH_en, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read jBH_en with MPI'
endif
IRP_ENDIF
endif
else
jBH_en = 1.d0
call ezfio_set_jastrow_jBH_en(jBH_en)
endif
! ---
if(mpi_master) then
call ezfio_has_jastrow_jBH_c(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(jBH_c, (jBH_size*nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if(ierr /= MPI_SUCCESS) then
stop 'Unable to read Boys-Handy coeff with MPI'
endif
IRP_ENDIF
if(exists) then
if(mpi_master) then
write(6,'(A)') '.. >>>>> [ IO READ: jBH_c ] <<<<< ..'
call ezfio_get_jastrow_jBH_c(jBH_c)
IRP_IF MPI
call MPI_BCAST(jBH_c, (jBH_size*nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if(ierr /= MPI_SUCCESS) then
stop 'Unable to read jBH_c with MPI'
endif
IRP_ENDIF
endif
else
jBH_c = 0.d0
call ezfio_set_jastrow_jBH_c(jBH_c)
endif
! ---
if(mpi_master) then
call ezfio_has_jastrow_jBH_m(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(jBH_m, (jBH_size*nucl_num), MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
if(ierr /= MPI_SUCCESS) then
stop 'Unable to read Boys-Handy m powers with MPI'
endif
IRP_ENDIF
if(exists) then
if(mpi_master) then
write(6,'(A)') '.. >>>>> [ IO READ: jBH_m ] <<<<< ..'
call ezfio_get_jastrow_jBH_m(jBH_m)
IRP_IF MPI
call MPI_BCAST(jBH_m, (jBH_size*nucl_num), MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
if(ierr /= MPI_SUCCESS) then
stop 'Unable to read jBH_m with MPI'
endif
IRP_ENDIF
endif
else
jBH_m = 0
call ezfio_set_jastrow_jBH_m(jBH_m)
endif
! ---
if(mpi_master) then
call ezfio_has_jastrow_jBH_n(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(jBH_n, (jBH_size*nucl_num), MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
if(ierr /= MPI_SUCCESS) then
stop 'Unable to read Boys-Handy n powers with MPI'
endif
IRP_ENDIF
if(exists) then
if(mpi_master) then
write(6,'(A)') '.. >>>>> [ IO READ: jBH_n ] <<<<< ..'
call ezfio_get_jastrow_jBH_n(jBH_n)
IRP_IF MPI
call MPI_BCAST(jBH_n, (jBH_size*nucl_num), MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
if(ierr /= MPI_SUCCESS) then
stop 'Unable to read jBH_n with MPI'
endif
IRP_ENDIF
endif
else
jBH_n = 0
call ezfio_set_jastrow_jBH_n(jBH_n)
endif
! ---
if(mpi_master) then
call ezfio_has_jastrow_jBH_o(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(jBH_o, (jBH_size*nucl_num), MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
if(ierr /= MPI_SUCCESS) then
stop 'Unable to read Boys-Handy o powers with MPI'
endif
IRP_ENDIF
if(exists) then
if(mpi_master) then
write(6,'(A)') '.. >>>>> [ IO READ: jBH_o ] <<<<< ..'
call ezfio_get_jastrow_jBH_o(jBH_o)
IRP_IF MPI
call MPI_BCAST(jBH_o, (jBH_size*nucl_num), MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
if(ierr /= MPI_SUCCESS) then
stop 'Unable to read jBH_o with MPI'
endif
IRP_ENDIF
endif
else
jBH_o = 0
call ezfio_set_jastrow_jBH_o(jBH_o)
endif
! ---
print *, ' parameters for Boys-Handy Jastrow'
print *, ' nb of terms per nucleus = ', jBH_size
do i_nucl = 1, nucl_num
print *, ' nucl = ', nucl_label(i_nucl)
print *, ' ee-term = ', jBH_ee(i_nucl)
print *, ' en-term = ', jBH_en(i_nucl)
print *, ' m n o c'
do p = 1, jBH_size
write(*,'(3(I4,2x), E15.7)') jBH_m(p,i_nucl), jBH_n(p,i_nucl), jBH_o(p,i_nucl), jBH_c(p,i_nucl)
enddo
enddo
END_PROVIDER
! ---