mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-08 22:43:38 +01:00
261 lines
6.2 KiB
Fortran
261 lines
6.2 KiB
Fortran
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BEGIN_PROVIDER [double precision, jBH_ee, (nucl_num)]
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&BEGIN_PROVIDER [double precision, jBH_en, (nucl_num)]
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&BEGIN_PROVIDER [double precision, jBH_c , (jBH_size, nucl_num)]
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&BEGIN_PROVIDER [integer , jBH_m , (jBH_size, nucl_num)]
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&BEGIN_PROVIDER [integer , jBH_n , (jBH_size, nucl_num)]
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&BEGIN_PROVIDER [integer , jBH_o , (jBH_size, nucl_num)]
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BEGIN_DOC
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!
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! parameters of Boys-Handy-Jastrow
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!
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END_DOC
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implicit none
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logical :: exists
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integer :: i_nucl, p
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integer :: ierr
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PROVIDE ezfio_filename
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! ---
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if(mpi_master) then
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call ezfio_has_jastrow_jBH_ee(exists)
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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call MPI_BCAST(jBH_ee, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if(ierr /= MPI_SUCCESS) then
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stop 'Unable to read Boys-Handy e-e param with MPI'
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endif
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IRP_ENDIF
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if(exists) then
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if(mpi_master) then
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write(6,'(A)') '.. >>>>> [ IO READ: jBH_ee ] <<<<< ..'
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call ezfio_get_jastrow_jBH_ee(jBH_ee)
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IRP_IF MPI
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call MPI_BCAST(jBH_ee, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if(ierr /= MPI_SUCCESS) then
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stop 'Unable to read jBH_ee with MPI'
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endif
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IRP_ENDIF
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endif
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else
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jBH_ee = 1.d0
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call ezfio_set_jastrow_jBH_ee(jBH_ee)
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endif
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! ---
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if(mpi_master) then
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call ezfio_has_jastrow_jBH_en(exists)
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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call MPI_BCAST(jBH_en, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if(ierr /= MPI_SUCCESS) then
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stop 'Unable to read Boys-Handy e-n param with MPI'
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endif
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IRP_ENDIF
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if(exists) then
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if(mpi_master) then
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write(6,'(A)') '.. >>>>> [ IO READ: jBH_en ] <<<<< ..'
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call ezfio_get_jastrow_jBH_en(jBH_en)
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IRP_IF MPI
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call MPI_BCAST(jBH_en, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read jBH_en with MPI'
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endif
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IRP_ENDIF
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endif
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else
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jBH_en = 1.d0
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call ezfio_set_jastrow_jBH_en(jBH_en)
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endif
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! ---
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if(mpi_master) then
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call ezfio_has_jastrow_jBH_c(exists)
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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call MPI_BCAST(jBH_c, (jBH_size*nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if(ierr /= MPI_SUCCESS) then
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stop 'Unable to read Boys-Handy coeff with MPI'
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endif
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IRP_ENDIF
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if(exists) then
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if(mpi_master) then
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write(6,'(A)') '.. >>>>> [ IO READ: jBH_c ] <<<<< ..'
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call ezfio_get_jastrow_jBH_c(jBH_c)
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IRP_IF MPI
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call MPI_BCAST(jBH_c, (jBH_size*nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if(ierr /= MPI_SUCCESS) then
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stop 'Unable to read jBH_c with MPI'
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endif
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IRP_ENDIF
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endif
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else
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jBH_c = 0.d0
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call ezfio_set_jastrow_jBH_c(jBH_c)
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endif
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! ---
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if(mpi_master) then
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call ezfio_has_jastrow_jBH_m(exists)
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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call MPI_BCAST(jBH_m, (jBH_size*nucl_num), MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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if(ierr /= MPI_SUCCESS) then
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stop 'Unable to read Boys-Handy m powers with MPI'
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endif
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IRP_ENDIF
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if(exists) then
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if(mpi_master) then
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write(6,'(A)') '.. >>>>> [ IO READ: jBH_m ] <<<<< ..'
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call ezfio_get_jastrow_jBH_m(jBH_m)
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IRP_IF MPI
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call MPI_BCAST(jBH_m, (jBH_size*nucl_num), MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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if(ierr /= MPI_SUCCESS) then
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stop 'Unable to read jBH_m with MPI'
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endif
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IRP_ENDIF
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endif
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else
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jBH_m = 0
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call ezfio_set_jastrow_jBH_m(jBH_m)
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endif
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! ---
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if(mpi_master) then
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call ezfio_has_jastrow_jBH_n(exists)
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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call MPI_BCAST(jBH_n, (jBH_size*nucl_num), MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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if(ierr /= MPI_SUCCESS) then
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stop 'Unable to read Boys-Handy n powers with MPI'
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endif
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IRP_ENDIF
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if(exists) then
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if(mpi_master) then
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write(6,'(A)') '.. >>>>> [ IO READ: jBH_n ] <<<<< ..'
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call ezfio_get_jastrow_jBH_n(jBH_n)
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IRP_IF MPI
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call MPI_BCAST(jBH_n, (jBH_size*nucl_num), MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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if(ierr /= MPI_SUCCESS) then
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stop 'Unable to read jBH_n with MPI'
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endif
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IRP_ENDIF
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endif
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else
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jBH_n = 0
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call ezfio_set_jastrow_jBH_n(jBH_n)
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endif
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! ---
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if(mpi_master) then
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call ezfio_has_jastrow_jBH_o(exists)
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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call MPI_BCAST(jBH_o, (jBH_size*nucl_num), MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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if(ierr /= MPI_SUCCESS) then
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stop 'Unable to read Boys-Handy o powers with MPI'
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endif
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IRP_ENDIF
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if(exists) then
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if(mpi_master) then
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write(6,'(A)') '.. >>>>> [ IO READ: jBH_o ] <<<<< ..'
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call ezfio_get_jastrow_jBH_o(jBH_o)
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IRP_IF MPI
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call MPI_BCAST(jBH_o, (jBH_size*nucl_num), MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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if(ierr /= MPI_SUCCESS) then
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stop 'Unable to read jBH_o with MPI'
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endif
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IRP_ENDIF
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endif
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else
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jBH_o = 0
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call ezfio_set_jastrow_jBH_o(jBH_o)
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endif
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! ---
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do i_nucl = 1, nucl_num
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do p = 1, jBH_size
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if(jBH_m(p,i_nucl) .eq. jBH_n(p,i_nucl)) then
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jBH_c(p,i_nucl) = 0.5d0 * jBH_c(p,i_nucl)
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endif
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enddo
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enddo
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print *, ' parameters for Boys-Handy Jastrow'
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print *, ' nb of terms per nucleus = ', jBH_size
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do i_nucl = 1, nucl_num
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print *, ' nucl = ', nucl_label(i_nucl)
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print *, ' ee-term = ', jBH_ee(i_nucl)
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print *, ' en-term = ', jBH_en(i_nucl)
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print *, ' m n o c'
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do p = 1, jBH_size
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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)
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enddo
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enddo
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END_PROVIDER
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! ---
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