dft Module


Uses

  • module~~dft~~UsesGraph module~dft dft module~basis_tools basis_tools module~dft->module~basis_tools module~io_constants io_constants module~dft->module~io_constants module~messages messages module~dft->module~messages module~mod_dft_molgrid mod_dft_molgrid module~dft->module~mod_dft_molgrid module~precision precision module~dft->module~precision module~basis_tools->module~io_constants 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~parallel parallel module~basis_tools->module~parallel module~messages->module~io_constants module~messages->module~precision comm_IOFILE comm_IOFILE module~messages->comm_IOFILE comm_PAR comm_PAR module~messages->comm_PAR 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~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

Used by

  • module~~dft~~UsedByGraph module~dft dft proc~hf_energy hf_energy proc~hf_energy->module~dft proc~hf_gradient hf_gradient proc~hf_gradient->module~dft proc~oqp_tdhf_z_vector oqp_tdhf_z_vector proc~oqp_tdhf_z_vector->module~dft proc~scf_driver scf_driver proc~scf_driver->module~dft proc~tdhf_energy tdhf_energy proc~tdhf_energy->module~dft proc~tdhf_gradient tdhf_gradient proc~tdhf_gradient->module~dft

Variables

Type Visibility Attributes Name Initial
character(len=*), public, parameter :: module_name = "dft"

Subroutines

public subroutine dft_initialize(infos, basis, molGrid, orbitals_cutoff, verbose)

Arguments

Type IntentOptional Attributes Name
type(information), intent(inout) :: infos
type(basis_set), intent(inout) :: basis
type(dft_grid_t), intent(inout) :: molGrid
real(kind=dp), optional :: orbitals_cutoff
logical, optional :: verbose

public subroutine dftclean(infos)

Arguments

Type IntentOptional Attributes Name
type(information), intent(inout) :: infos

public subroutine dftexcor(basis, molGrid, iscftyp, fa, fb, coeffa, coeffb, nbf, nbf_tri, eexc, totele, totkin, infos)

Arguments

Type IntentOptional Attributes Name
type(basis_set) :: basis
type(dft_grid_t), intent(in) :: molGrid
integer, intent(in) :: iscftyp
real(kind=dp), intent(inout) :: fa(*)
real(kind=dp), intent(inout) :: fb(*)
real(kind=dp), intent(inout) :: coeffa(*)
real(kind=dp), intent(inout) :: coeffb(*)
integer, intent(in) :: nbf
integer, intent(in) :: nbf_tri
real(kind=dp), intent(out) :: eexc
real(kind=dp), intent(out) :: totele
real(kind=dp), intent(out) :: totkin
type(information), intent(in) :: infos

public subroutine dftder(basis, infos, molGrid)

@brief Analytical DFT gradient

Arguments

Type IntentOptional Attributes Name
type(basis_set) :: basis
type(information), intent(inout) :: infos
type(dft_grid_t), intent(inout) :: molGrid