method_config_t Derived Type

type, public :: method_config_t

Master configuration containing all method-specific configs

Usage: config%method_type = METHOD_TYPE_DFT config%basis_set = ‘cc-pvdz’ config%dft%functional = ‘pbe0’ config%dft%use_dispersion = .true.


Inherits

type~~method_config_t~~InheritsGraph type~method_config_t method_config_t type~cc_config_t cc_config_t type~method_config_t->type~cc_config_t cc type~correlation_config_t correlation_config_t type~method_config_t->type~correlation_config_t corr type~dft_config_t dft_config_t type~method_config_t->type~dft_config_t dft type~f12_config_t f12_config_t type~method_config_t->type~f12_config_t f12 type~mcscf_config_t mcscf_config_t type~method_config_t->type~mcscf_config_t mcscf type~scf_config_t scf_config_t type~method_config_t->type~scf_config_t scf type~xtb_config_t xtb_config_t type~method_config_t->type~xtb_config_t xtb

Inherited by

type~~method_config_t~~InheritedByGraph type~method_config_t method_config_t type~driver_config_t driver_config_t type~driver_config_t->type~method_config_t method_config type~many_body_expansion_t many_body_expansion_t type~many_body_expansion_t->type~method_config_t method_config type~many_body_expansion_t->type~driver_config_t driver_config type~gmbe_context_t gmbe_context_t type~gmbe_context_t->type~many_body_expansion_t type~mbe_context_t mbe_context_t type~mbe_context_t->type~many_body_expansion_t

Components

Type Visibility Attributes Name Initial
character(len=32), public :: basis_set = 'sto-3g'

Basis set name (HF, DFT, MCSCF)
type(cc_config_t), public :: cc

Coupled-cluster specific settings (CCSD, CCSD(T), etc.)
type(correlation_config_t), public :: corr

Shared correlation settings (used by MP2, CC, etc.)
type(dft_config_t), public :: dft

DFT-specific settings (functional, grid, dispersion)
type(f12_config_t), public :: f12

F12 explicitly correlated settings
type(mcscf_config_t), public :: mcscf

MCSCF/CASSCF settings
integer(kind=int32), public :: method_type = METHOD_TYPE_UNKNOWN

Method type constant
type(scf_config_t), public :: scf

Shared SCF settings (used by HF and DFT)
logical, public :: use_spherical = .true.

Spherical vs Cartesian basis functions
logical, public :: verbose = .false.

Enable verbose output
type(xtb_config_t), public :: xtb

XTB settings (GFN1, GFN2)

Type-Bound Procedures

procedure, public :: log_settings => config_log_settings

procedure, public :: reset => config_reset

  • private subroutine config_reset(this)

    Reset all configuration values to defaults

    Arguments

    Type IntentOptional Attributes Name
    class(method_config_t), intent(inout) :: this

Source Code

   type :: method_config_t
      !! Master configuration containing all method-specific configs
      !!
      !! Usage:
      !!   config%method_type = METHOD_TYPE_DFT
      !!   config%basis_set = 'cc-pvdz'
      !!   config%dft%functional = 'pbe0'
      !!   config%dft%use_dispersion = .true.

      !----- Common settings (all ab-initio methods) -----
      integer(int32) :: method_type = METHOD_TYPE_UNKNOWN
         !! Method type constant
      logical :: verbose = .false.
         !! Enable verbose output
      character(len=32) :: basis_set = 'sto-3g'
         !! Basis set name (HF, DFT, MCSCF)
      logical :: use_spherical = .true.
         !! Spherical vs Cartesian basis functions

      !----- Shared configurations -----
      type(scf_config_t) :: scf
         !! Shared SCF settings (used by HF and DFT)
      type(correlation_config_t) :: corr
         !! Shared correlation settings (used by MP2, CC, etc.)

      !----- Method-specific configurations -----
      type(xtb_config_t) :: xtb
         !! XTB settings (GFN1, GFN2)
      type(dft_config_t) :: dft
         !! DFT-specific settings (functional, grid, dispersion)
      type(mcscf_config_t) :: mcscf
         !! MCSCF/CASSCF settings
      type(cc_config_t) :: cc
         !! Coupled-cluster specific settings (CCSD, CCSD(T), etc.)
      type(f12_config_t) :: f12
         !! F12 explicitly correlated settings

   contains
      procedure :: reset => config_reset
      procedure :: log_settings => config_log_settings
   end type method_config_t