dft_fc_blk Subroutine

public subroutine dft_fc_blk(molGrid, dft_partfun, atmxyz, at_mx_dist2, rij, nat, wtab, aij)

Uses

  • proc~~dft_fc_blk~~UsesGraph proc~dft_fc_blk dft_fc_blk module~basis_tools basis_tools proc~dft_fc_blk->module~basis_tools iso_fortran_env iso_fortran_env module~basis_tools->iso_fortran_env module~atomic_structure_m atomic_structure_m module~basis_tools->module~atomic_structure_m module~constants constants module~basis_tools->module~constants module~io_constants io_constants module~basis_tools->module~io_constants module~parallel parallel module~basis_tools->module~parallel module~precision precision module~basis_tools->module~precision iso_c_binding iso_c_binding module~atomic_structure_m->iso_c_binding module~constants->module~precision module~parallel->iso_fortran_env module~parallel->module~precision module~parallel->iso_c_binding mpi mpi module~parallel->mpi module~precision->iso_fortran_env

@brief Assemble numerical atomic DFT grids to a molecular grid @param[in] atmxvec array of atomic X coordinates @param[in] atmyvec array of atomic Y coordinates @param[in] atmzvec array of atomic Z coordinates @param[in] rij interatomic distances @param[in] nat number of atoms @param[in] curAt index of current atom @param[in] rad effective (e.g. Bragg-Slater) radius of current atom @param[inout] wtab normalized cell function values for LRD @param[in] aij surface shifting factors for Becke's method @author Vladimir Mironov

Arguments

Type IntentOptional Attributes Name
type(dft_grid_t), intent(inout) :: molGrid
integer, intent(in) :: dft_partfun
real(kind=fp), intent(in) :: atmxyz(:,:)
real(kind=fp), intent(in) :: at_mx_dist2(:)
real(kind=fp), intent(in) :: rij(nat,nat)
integer, intent(in) :: nat
real(kind=fp), intent(inout), allocatable :: wtab(:,:,:)
real(kind=fp), intent(in), optional, contiguous :: aij(:,:)

Calls

proc~~dft_fc_blk~~CallsGraph proc~dft_fc_blk dft_fc_blk none~getbyid list_grid_3d_t%getByID proc~dft_fc_blk->none~getbyid none~set~2 partition_function%set proc~dft_fc_blk->none~set~2

Called by

proc~~dft_fc_blk~~CalledByGraph proc~dft_fc_blk dft_fc_blk proc~dft_initialize dft_initialize proc~dft_initialize->proc~dft_fc_blk proc~hf_energy hf_energy proc~hf_energy->proc~dft_initialize proc~hf_gradient hf_gradient proc~hf_gradient->proc~dft_initialize proc~oqp_tdhf_z_vector oqp_tdhf_z_vector proc~oqp_tdhf_z_vector->proc~dft_initialize proc~tdhf_energy tdhf_energy proc~tdhf_energy->proc~dft_initialize proc~tdhf_gradient tdhf_gradient proc~tdhf_gradient->proc~dft_initialize proc~tdhf_energy_c tdhf_energy_C proc~tdhf_energy_c->proc~tdhf_energy proc~tdhf_gradient_c tdhf_gradient_C proc~tdhf_gradient_c->proc~tdhf_gradient proc~tdhf_z_vector_c tdhf_z_vector_C proc~tdhf_z_vector_c->proc~oqp_tdhf_z_vector