mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-05 05:33:52 +01:00
253 lines
6.0 KiB
Fortran
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
|
|
|
|
! ---
|
|
|