mod_dft_gridint_energy Module


Uses

  • module~~mod_dft_gridint_energy~~UsesGraph module~mod_dft_gridint_energy mod_dft_gridint_energy module~mod_dft_gridint mod_dft_gridint module~mod_dft_gridint_energy->module~mod_dft_gridint module~oqp_linalg oqp_linalg module~mod_dft_gridint_energy->module~oqp_linalg module~precision precision module~mod_dft_gridint_energy->module~precision module~mod_dft_gridint->module~oqp_linalg module~mod_dft_gridint->module~precision module~basis_tools basis_tools module~mod_dft_gridint->module~basis_tools module~functionals functionals module~mod_dft_gridint->module~functionals module~io_constants io_constants module~mod_dft_gridint->module~io_constants module~mod_dft_molgrid mod_dft_molgrid module~mod_dft_gridint->module~mod_dft_molgrid module~mod_dft_xc_libxc mod_dft_xc_libxc module~mod_dft_gridint->module~mod_dft_xc_libxc module~parallel parallel module~mod_dft_gridint->module~parallel module~blas_wrap blas_wrap module~oqp_linalg->module~blas_wrap module~lapack_wrap lapack_wrap module~oqp_linalg->module~lapack_wrap iso_fortran_env iso_fortran_env module~precision->iso_fortran_env module~basis_tools->module~precision module~basis_tools->iso_fortran_env module~basis_tools->module~io_constants module~basis_tools->module~parallel module~atomic_structure_m atomic_structure_m module~basis_tools->module~atomic_structure_m module~constants constants module~basis_tools->module~constants module~blas_wrap->module~precision module~mathlib_types mathlib_types module~blas_wrap->module~mathlib_types module~messages messages module~blas_wrap->module~messages module~functionals->module~precision iso_c_binding iso_c_binding module~functionals->iso_c_binding xc_f03_lib_m xc_f03_lib_m module~functionals->xc_f03_lib_m module~lapack_wrap->module~precision module~lapack_wrap->module~mathlib_types module~lapack_wrap->module~messages 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_xc_libxc->module~precision module~mod_dft_xclib mod_dft_xclib module~mod_dft_xc_libxc->module~mod_dft_xclib module~parallel->module~precision module~parallel->iso_fortran_env module~parallel->iso_c_binding mpi mpi module~parallel->mpi module~atomic_structure_m->iso_c_binding module~bragg_slater_radii->module~precision module~constants->module~precision module~lebedev->module~precision module~messages->module~precision module~messages->module~io_constants comm_IOFILE comm_IOFILE module~messages->comm_IOFILE comm_PAR comm_PAR module~messages->comm_PAR module~mod_dft_xclib->module~precision module~mod_dft_xclib->module~functionals module~mod_grid_storage->module~precision

Used by

  • module~~mod_dft_gridint_energy~~UsedByGraph module~mod_dft_gridint_energy mod_dft_gridint_energy proc~dftexcor dftexcor proc~dftexcor->module~mod_dft_gridint_energy

Derived Types

type, public, extends(xc_consumer_t) ::  xc_consumer_ks_t

Components

Type Visibility Attributes Name Initial
real(kind=fp), public :: E_xc
real(kind=fp), public :: E_exch
real(kind=fp), public :: E_corr
real(kind=fp), public :: N_elec
real(kind=fp), public :: E_kin
real(kind=fp), public :: G_total(3)
type(par_env_t), public :: pe
real(kind=fp), public, allocatable :: fa2(:,:)
real(kind=fp), public, allocatable :: fb2(:,:)
real(kind=fp), public, allocatable :: focks_(:,:)
real(kind=fp), public, allocatable :: tmp_(:,:)

Type-Bound Procedures

procedure, public :: parallel_start
procedure, public :: parallel_stop
procedure, public :: resetOrbPointers
procedure, public :: update
procedure, public :: postUpdate
procedure, public :: clean

Subroutines

public subroutine dmatd_blk(basis, molGrid, coeffa, coeffb, fa, fb, exc, totele, totkin, mxAngMom, nbf, dft_threshold, urohf, infos)

@brief Compute grid XC contribution to the Kohn-Sham matrix @param[in] coeffa MO coefficients, alpha-spin @param[in] coeffb MO coefficients, beta-spin @param[inout] fa KS matrix, alpha-spin @param[inout] fb KS matrix, beta-spin @param[out] exc XC energy @param[out] totele electronic denisty integral @param[out] totkin kinetic energy integral @param[in] mxAngMom max. needed ang. mom. value (incl. derivatives) @param[in] nbf basis set size @param[in] urohf .TRUE. if open-shell calculation @author Vladimir Mironov

Arguments

Type IntentOptional Attributes Name
type(basis_set) :: basis
type(dft_grid_t), intent(in), target :: molGrid
real(kind=fp), intent(inout), target :: coeffa(nbf,*)
real(kind=fp), intent(inout), target :: coeffb(nbf,*)
real(kind=fp), intent(inout) :: fa(*)
real(kind=fp), intent(inout) :: fb(*)
real(kind=fp), intent(inout) :: exc
real(kind=fp), intent(inout) :: totele
real(kind=fp), intent(inout) :: totkin
integer, intent(in) :: mxAngMom
integer, intent(in) :: nbf
real(kind=fp), intent(in) :: dft_threshold
logical, intent(in) :: urohf
type(information), intent(in), target :: infos