mqc_method_dft Module

Implements Kohn-Sham DFT quantum chemistry method Provides energy and gradient calculations using self-consistent field with exchange-correlation functionals.


Uses

  • module~~mqc_method_dft~~UsesGraph module~mqc_method_dft mqc_method_dft module~mqc_method_base mqc_method_base module~mqc_method_dft->module~mqc_method_base module~mqc_physical_fragment mqc_physical_fragment module~mqc_method_dft->module~mqc_physical_fragment module~mqc_result_types mqc_result_types module~mqc_method_dft->module~mqc_result_types pic_types pic_types module~mqc_method_dft->pic_types module~mqc_method_base->module~mqc_physical_fragment module~mqc_method_base->module~mqc_result_types module~mqc_method_base->pic_types module~mqc_physical_fragment->pic_types module~mqc_cgto mqc_cgto module~mqc_physical_fragment->module~mqc_cgto module~mqc_elements mqc_elements module~mqc_physical_fragment->module~mqc_elements module~mqc_error mqc_error module~mqc_physical_fragment->module~mqc_error module~mqc_geometry mqc_geometry module~mqc_physical_fragment->module~mqc_geometry module~mqc_physical_constants mqc_physical_constants module~mqc_physical_fragment->module~mqc_physical_constants module~mqc_xyz_reader mqc_xyz_reader module~mqc_physical_fragment->module~mqc_xyz_reader module~mqc_result_types->pic_types module~mqc_result_types->module~mqc_error pic_mpi_lib pic_mpi_lib module~mqc_result_types->pic_mpi_lib module~mqc_cgto->pic_types module~mqc_elements->pic_types pic_ascii pic_ascii module~mqc_elements->pic_ascii module~mqc_geometry->pic_types module~mqc_physical_constants->pic_types module~mqc_xyz_reader->pic_types module~mqc_xyz_reader->module~mqc_error module~mqc_xyz_reader->module~mqc_geometry

Used by

  • module~~mqc_method_dft~~UsedByGraph module~mqc_method_dft mqc_method_dft module~mqc_method_factory mqc_method_factory module~mqc_method_factory->module~mqc_method_dft module~mqc_mbe_fragment_distribution_scheme mqc_mbe_fragment_distribution_scheme module~mqc_mbe_fragment_distribution_scheme->module~mqc_method_factory proc~hessian_coordinator hessian_coordinator proc~hessian_coordinator->module~mqc_method_factory proc~hessian_worker hessian_worker proc~hessian_worker->module~mqc_method_factory module~mpi_fragment_work_smod mpi_fragment_work_smod module~mpi_fragment_work_smod->module~mqc_mbe_fragment_distribution_scheme module~mqc_driver mqc_driver module~mqc_driver->module~mqc_mbe_fragment_distribution_scheme module~mqc_gmbe_fragment_distribution_scheme mqc_gmbe_fragment_distribution_scheme module~mqc_gmbe_fragment_distribution_scheme->module~mqc_mbe_fragment_distribution_scheme module~mqc_hessian_distribution_scheme mqc_hessian_distribution_scheme module~mqc_hessian_distribution_scheme->module~mqc_mbe_fragment_distribution_scheme module~mqc_serial_fragment_processor mqc_serial_fragment_processor module~mqc_serial_fragment_processor->module~mqc_mbe_fragment_distribution_scheme module~mqc_unfragmented_workflow mqc_unfragmented_workflow module~mqc_unfragmented_workflow->module~mqc_mbe_fragment_distribution_scheme proc~gmbe_run_distributed gmbe_context_t%gmbe_run_distributed proc~gmbe_run_distributed->module~mqc_mbe_fragment_distribution_scheme proc~gmbe_run_distributed->module~mqc_gmbe_fragment_distribution_scheme proc~mbe_run_distributed mbe_context_t%mbe_run_distributed proc~mbe_run_distributed->module~mqc_mbe_fragment_distribution_scheme proc~mbe_run_serial mbe_context_t%mbe_run_serial proc~mbe_run_serial->module~mqc_mbe_fragment_distribution_scheme proc~compute_energy_and_forces compute_energy_and_forces proc~compute_energy_and_forces->module~mqc_driver proc~gmbe_run_serial gmbe_context_t%gmbe_run_serial proc~gmbe_run_serial->module~mqc_gmbe_fragment_distribution_scheme program~main main program~main->module~mqc_driver

Derived Types

type, public, extends(qc_method_t) ::  dft_method_t

DFT method implementation

Read more…

Components

Type Visibility Attributes Name Initial
type(dft_options_t), public :: options

Type-Bound Procedures

procedure, public :: calc_energy => dft_calc_energy
procedure, public :: calc_gradient => dft_calc_gradient
procedure, public :: calc_hessian => dft_calc_hessian

type, public ::  dft_options_t

DFT calculation options

Components

Type Visibility Attributes Name Initial
integer, public :: angular_points = 302

Number of angular grid points (Lebedev)
character(len=32), public :: aux_basis_set = ''

Auxiliary basis set for density fitting
character(len=32), public :: basis_set = 'sto-3g'

Basis set name
real(kind=dp), public :: density_tol = 1.0e-6_dp

Density matrix convergence threshold
integer, public :: diis_size = 8

Number of Fock matrices in DIIS
character(len=8), public :: dispersion_type = 'd3bj'

Dispersion type: “d3”, “d3bj”, “d4”
real(kind=dp), public :: energy_tol = 1.0e-8_dp

Energy convergence threshold
character(len=32), public :: functional = 'b3lyp'

Exchange-correlation functional
character(len=16), public :: grid_type = 'medium'

Integration grid quality
integer, public :: max_iter = 100

Maximum SCF iterations
integer, public :: radial_points = 75

Number of radial grid points per atom
logical, public :: spherical = .true.

Use spherical (true) or Cartesian (false) basis
logical, public :: use_density_fitting = .false.

Use RI-J approximation
logical, public :: use_diis = .true.

Use DIIS for SCF convergence
logical, public :: use_dispersion = .false.

Add empirical dispersion correction
logical, public :: verbose = .false.

Print SCF iterations

Subroutines

private subroutine dft_calc_energy(this, fragment, result)

Calculate electronic energy using Kohn-Sham DFT

Read more…

Arguments

Type IntentOptional Attributes Name
class(dft_method_t), intent(in) :: this
type(physical_fragment_t), intent(in) :: fragment
type(calculation_result_t), intent(out) :: result

private subroutine dft_calc_gradient(this, fragment, result)

Calculate energy gradient using Kohn-Sham DFT

Read more…

Arguments

Type IntentOptional Attributes Name
class(dft_method_t), intent(in) :: this
type(physical_fragment_t), intent(in) :: fragment
type(calculation_result_t), intent(out) :: result

private subroutine dft_calc_hessian(this, fragment, result)

Calculate energy Hessian using Kohn-Sham DFT

Read more…

Arguments

Type IntentOptional Attributes Name
class(dft_method_t), intent(in) :: this
type(physical_fragment_t), intent(in) :: fragment
type(calculation_result_t), intent(out) :: result