mirror of
https://github.com/QuantumPackage/qp2.git
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105 lines
2.3 KiB
Fortran
105 lines
2.3 KiB
Fortran
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! ---
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BEGIN_PROVIDER [double precision, j1e_expo, (j1e_size, nucl_num)]
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&BEGIN_PROVIDER [double precision, j1e_coef, (j1e_size, nucl_num)]
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BEGIN_DOC
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!
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! parameters of the 1e-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, j
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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_j1e_expo(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(j1e_expo, (j1e_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 j1e_expo 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: j1e_expo ] <<<<< ..'
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call ezfio_get_jastrow_j1e_expo(j1e_expo)
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IRP_IF MPI
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call MPI_BCAST(j1e_expo, (j1e_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 j1e_expo 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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j1e_expo = 1.d0
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call ezfio_set_jastrow_j1e_expo(j1e_expo)
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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_j1e_coef(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(j1e_coef, (j1e_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 j1e_coef 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: j1e_coef ] <<<<< ..'
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call ezfio_get_jastrow_j1e_coef(j1e_coef)
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IRP_IF MPI
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call MPI_BCAST(j1e_coef, (j1e_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 j1e_coef 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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j1e_coef = 0.d0
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call ezfio_set_jastrow_j1e_coef(j1e_coef)
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endif
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! ---
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print *, ' parameters of the 1e-Jastrow'
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do i = 1, nucl_num
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print*, ' for Z = ', nucl_charge(i)
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do j = 1, j1e_size
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write(*,'(I4, 2x, 2(E15.7, 2X))') j, j1e_coef(j,i), j1e_expo(j,i)
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enddo
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enddo
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END_PROVIDER
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! ---
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