mod_dft_fuzzycell Module


Uses

  • module~~mod_dft_fuzzycell~~UsesGraph module~mod_dft_fuzzycell mod_dft_fuzzycell module~basis_tools basis_tools module~mod_dft_fuzzycell->module~basis_tools module~mod_dft_molgrid mod_dft_molgrid module~mod_dft_fuzzycell->module~mod_dft_molgrid module~mod_dft_partfunc mod_dft_partfunc module~mod_dft_fuzzycell->module~mod_dft_partfunc module~precision precision module~mod_dft_fuzzycell->module~precision module~basis_tools->module~precision 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~mod_dft_molgrid->module~precision module~bragg_slater_radii bragg_slater_radii module~mod_dft_molgrid->module~bragg_slater_radii module~lebedev lebedev module~mod_dft_molgrid->module~lebedev module~mod_grid_storage mod_grid_storage module~mod_dft_molgrid->module~mod_grid_storage module~mod_dft_partfunc->module~precision module~precision->iso_fortran_env iso_c_binding iso_c_binding module~atomic_structure_m->iso_c_binding module~bragg_slater_radii->module~precision module~constants->module~precision module~lebedev->module~precision module~mod_grid_storage->module~precision module~parallel->module~precision module~parallel->iso_fortran_env module~parallel->iso_c_binding mpi mpi module~parallel->mpi

Variables

Type Visibility Attributes Name Initial
real(kind=fp), public, parameter :: HUGEFP = huge(1.0_fp)
real(kind=fp), public, parameter :: PI = 3.141592653589793238463_fp
real(kind=fp), public, parameter :: FOUR_PI = 4.0_fp*PI

Subroutines

public subroutine prune_basis(inBas, xyzv, xyzat, nSh, nPrim, nBf, outSh, outShNG, outPrim, atoms)

@brief Find shells and primitives which are significant in a given set of 3D coordinates @author Vladimir Mironov

Arguments

Type IntentOptional Attributes Name
type(basis_set), intent(in) :: inBas
real(kind=fp), intent(in) :: xyzv(:,:)
real(kind=fp), intent(in) :: xyzat(:)
integer, intent(out) :: nSh
integer, intent(out) :: nPrim
integer, intent(out) :: nBf
integer, intent(out), contiguous :: outSh(:)
integer, intent(out), contiguous :: outShNG(:)
integer, intent(out), contiguous :: outPrim(:)
type(atomic_structure), intent(in) :: atoms

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

@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(:,:)