mod_dft_gridint_grad Module


Uses

  • module~~mod_dft_gridint_grad~~UsesGraph module~mod_dft_gridint_grad mod_dft_gridint_grad module~mod_dft_gridint mod_dft_gridint module~mod_dft_gridint_grad->module~mod_dft_gridint module~precision precision module~mod_dft_gridint_grad->module~precision 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~oqp_linalg oqp_linalg module~mod_dft_gridint->module~oqp_linalg module~parallel parallel module~mod_dft_gridint->module~parallel 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~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~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~blas_wrap blas_wrap module~oqp_linalg->module~blas_wrap module~lapack_wrap lapack_wrap module~oqp_linalg->module~lapack_wrap 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~blas_wrap->module~precision module~mathlib_types mathlib_types module~blas_wrap->module~mathlib_types module~messages messages module~blas_wrap->module~messages module~bragg_slater_radii->module~precision module~constants->module~precision module~lapack_wrap->module~precision module~lapack_wrap->module~mathlib_types module~lapack_wrap->module~messages module~lebedev->module~precision module~mod_dft_xclib->module~precision module~mod_dft_xclib->module~functionals module~mod_grid_storage->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

Used by

  • module~~mod_dft_gridint_grad~~UsedByGraph module~mod_dft_gridint_grad mod_dft_gridint_grad proc~dftder dftder proc~dftder->module~mod_dft_gridint_grad

Derived Types

type, public, extends(xc_consumer_t) ::  xc_consumer_grad_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 :: bfgrad(:,:,:)
real(kind=fp), public, allocatable :: tmp_(:,:)
real(kind=fp), public, allocatable :: d1dsx(:,:,:)

Type-Bound Procedures

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

Subroutines

public subroutine derexc_blk(basis, molGrid, da, db, dedft, totele, totkin, mxAngMom, nbf, dft_threshold, urohf, infos)

@brief Compute grid XC contribution to the nuclear gradient

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Arguments

Type IntentOptional Attributes Name
type(basis_set) :: basis
type(dft_grid_t), intent(in), target :: molGrid
real(kind=fp), intent(inout) :: da(nbf,*)
real(kind=fp), intent(inout) :: db(nbf,*)
real(kind=fp), intent(inout) :: dedft(:,:)
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