mirror of
https://github.com/QuantumPackage/qp2.git
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103 lines
2.2 KiB
Fortran
103 lines
2.2 KiB
Fortran
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! ---
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BEGIN_PROVIDER [double precision, env_expo, (nucl_num)]
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&BEGIN_PROVIDER [double precision, env_coef, (nucl_num)]
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BEGIN_DOC
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!
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! parameters of the env of the 2e-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
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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_env_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(env_expo, (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 env_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: env_expo ] <<<<< ..'
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call ezfio_get_jastrow_env_expo(env_expo)
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IRP_IF MPI
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call MPI_BCAST(env_expo, (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 env_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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env_expo = 1d5
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call ezfio_set_jastrow_env_expo(env_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_env_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(env_coef, (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 env_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: env_coef ] <<<<< ..'
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call ezfio_get_jastrow_env_coef(env_coef)
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IRP_IF MPI
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call MPI_BCAST(env_coef, (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 env_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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env_coef = 1d0
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call ezfio_set_jastrow_env_coef(env_coef)
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endif
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! ---
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print *, ' parameters for nuclei jastrow'
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print *, ' i, Z, env_expo, env_coef'
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do i = 1, nucl_num
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write(*,'(I4, 2x, 3(E15.7, 2X))') i, nucl_charge(i), env_expo(i), env_coef(i)
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enddo
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END_PROVIDER
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! ---
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