mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-29 07:35:48 +01:00
95 lines
2.2 KiB
Fortran
95 lines
2.2 KiB
Fortran
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! ---
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program print_j1ecoef_info
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implicit none
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my_grid_becke = .True.
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PROVIDE tc_grid1_a tc_grid1_r
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my_n_pt_r_grid = tc_grid1_r
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my_n_pt_a_grid = tc_grid1_a
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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if(tc_integ_type .eq. "numeric") then
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my_extra_grid_becke = .True.
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PROVIDE tc_grid2_a tc_grid2_r
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my_n_pt_r_extra_grid = tc_grid2_r
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my_n_pt_a_extra_grid = tc_grid2_a
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touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
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endif
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call print_j1ecoef()
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end
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! ---
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subroutine print_j1ecoef()
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implicit none
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integer :: i, j, ij
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integer :: ierr
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logical :: exists
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character(len=10) :: ni, nj
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double precision, allocatable :: coef_fit2(:)
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PROVIDE ao_l_char_space
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allocate(coef_fit2(ao_num*ao_num))
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if(mpi_master) then
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call ezfio_has_jastrow_j1e_coef_ao2(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(coef_fit2, ao_num*ao_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_ao2 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_ao2 ] <<<<< ..'
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call ezfio_get_jastrow_j1e_coef_ao2(coef_fit2)
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IRP_IF MPI
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call MPI_BCAST(coef_fit2, ao_num*ao_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_ao2 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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call get_j1e_coef_fit_ao2(ao_num*ao_num, coef_fit2)
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call ezfio_set_jastrow_j1e_coef_ao2(coef_fit2)
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endif
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do i = 1, ao_num
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write(ni, '(I0)') ao_l(i)+1
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do j = 1, ao_num
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write(nj, '(I0)') ao_l(j)+1
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ij = (i-1)*ao_num + j
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print *, trim(adjustl(ni)) // trim(adjustl(ao_l_char_space(i))), " " &
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, trim(adjustl(nj)) // trim(adjustl(ao_l_char_space(j))), " " &
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, dabs(coef_fit2(ij))
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enddo
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! print *, ' '
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enddo
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deallocate(coef_fit2)
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return
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end
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! ---
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