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QuantumPackage/plugins/local/non_h_ints_mu/print_j1ecoef_info.irp.f
2024-01-25 22:12:26 +01:00

95 lines
2.2 KiB
Fortran

! ---
program print_j1ecoef_info
implicit none
my_grid_becke = .True.
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
if(tc_integ_type .eq. "numeric") then
my_extra_grid_becke = .True.
PROVIDE tc_grid2_a tc_grid2_r
my_n_pt_r_extra_grid = tc_grid2_r
my_n_pt_a_extra_grid = tc_grid2_a
touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
endif
call print_j1ecoef()
end
! ---
subroutine print_j1ecoef()
implicit none
integer :: i, j, ij
integer :: ierr
logical :: exists
character(len=10) :: ni, nj
double precision, allocatable :: coef_fit2(:)
PROVIDE ao_l_char_space
allocate(coef_fit2(ao_num*ao_num))
if(mpi_master) then
call ezfio_has_jastrow_j1e_coef_ao2(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(coef_fit2, ao_num*ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read j1e_coef_ao2 with MPI'
endif
IRP_ENDIF
if(exists) then
if(mpi_master) then
write(6,'(A)') '.. >>>>> [ IO READ: j1e_coef_ao2 ] <<<<< ..'
call ezfio_get_jastrow_j1e_coef_ao2(coef_fit2)
IRP_IF MPI
call MPI_BCAST(coef_fit2, ao_num*ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read j1e_coef_ao2 with MPI'
endif
IRP_ENDIF
endif
else
call get_j1e_coef_fit_ao2(ao_num*ao_num, coef_fit2)
call ezfio_set_jastrow_j1e_coef_ao2(coef_fit2)
endif
do i = 1, ao_num
write(ni, '(I0)') ao_l(i)+1
do j = 1, ao_num
write(nj, '(I0)') ao_l(j)+1
ij = (i-1)*ao_num + j
print *, trim(adjustl(ni)) // trim(adjustl(ao_l_char_space(i))), " " &
, trim(adjustl(nj)) // trim(adjustl(ao_l_char_space(j))), " " &
, dabs(coef_fit2(ij))
enddo
! print *, ' '
enddo
deallocate(coef_fit2)
return
end
! ---