mqc_config_t – metalquicha

type, public :: mqc_config_t

Complete configuration from .mqc file

Inherits

Help

Components

Type	Visibility	Attributes		Name		Initial
real(kind=dp),	public		::	aimd_dt	=	DEFAULT_AIMD_DT	Timestep (femtoseconds)
real(kind=dp),	public		::	aimd_initial_temperature	=	DEFAULT_AIMD_TEMPERATURE	Initial temperature for velocity init (K)
integer,	public		::	aimd_nsteps	=	DEFAULT_AIMD_NSTEPS	Number of MD steps (0 = no AIMD)
integer,	public		::	aimd_output_frequency	=	DEFAULT_AIMD_OUTPUT_FREQ	Write output every N steps
logical,	public		::	allow_overlapping_fragments	=	.false.
character(len=:),	public,	allocatable	::	aux_basis
character(len=:),	public,	allocatable	::	basis
type(bond_t),	public,	allocatable	::	bonds(:)
integer(kind=int32),	public		::	calc_type	=	CALC_TYPE_ENERGY
integer,	public		::	charge	=	0
integer,	public		::	cpcm_nang	=	DEFAULT_CPCM_NANG	Number of angular grid points for CPCM cavity
real(kind=dp),	public		::	cpcm_rscale	=	DEFAULT_CPCM_RSCALE	Radii scaling factor for CPCM cavity
character(len=:),	public,	allocatable	::	cutoff_method
real(kind=dp),	public		::	dielectric	=	-1.0_dp	Direct dielectric constant (-1 = use solvent lookup)
character(len=:),	public,	allocatable	::	distance_metric
character(len=:),	public,	allocatable	::	embedding
integer,	public		::	frag_level	=	DEFAULT_FRAG_LEVEL
character(len=:),	public,	allocatable	::	frag_method			MBE, etc.
real(kind=dp),	public,	allocatable	::	fragment_cutoffs(:)			Distance cutoffs indexed by n-mer level (2=dimer, 3=trimer, etc.)
type(input_fragment_t),	public,	allocatable	::	fragments(:)
type(geometry_type),	public		::	geometry
real(kind=dp),	public		::	hessian_displacement	=	DEFAULT_DISPLACEMENT	Finite difference displacement (Bohr)
real(kind=dp),	public		::	hessian_pressure	=	DEFAULT_PRESSURE	Pressure for thermochemistry (atm)
real(kind=dp),	public		::	hessian_temperature	=	DEFAULT_TEMPERATURE	Temperature for thermochemistry (K)
integer,	public		::	index_base	=	0	0-based or 1-based indexing
character(len=:),	public,	allocatable	::	log_level
integer,	public		::	max_intersection_level	=	DEFAULT_MAX_INTERSECTION	Maximum k-way intersection depth for GMBE
integer(kind=int32),	public		::	method	=	METHOD_TYPE_GFN2
type(molecule_t),	public,	allocatable	::	molecules(:)			Array of molecules (if nmol > 0)
integer,	public		::	multiplicity	=	1
integer,	public		::	nbonds	=	0
integer,	public		::	nbroken	=	0
integer,	public		::	nfrag	=	0
integer,	public		::	nmol	=	0	Number of molecules (0 = single molecule mode for backward compatibility)
integer,	public		::	scf_maxiter	=	300	Using 300 (parser-specific, different from DEFAULT_SCF_MAXITER)
real(kind=dp),	public		::	scf_tolerance	=	DEFAULT_SCF_CONV
character(len=:),	public,	allocatable	::	schema_name
character(len=:),	public,	allocatable	::	schema_version
logical,	public		::	skip_json_output	=	.false.	Skip JSON output for large calculations
character(len=:),	public,	allocatable	::	solvation_model			Solvation model: “alpb” (default), “gbsa”, or “cpcm”
character(len=:),	public,	allocatable	::	solvent			Solvent name (e.g., “water”, “ethanol”) or empty for gas phase
character(len=:),	public,	allocatable	::	units			angstrom or bohr
logical,	public		::	use_cds	=	.true.	Include non-polar CDS terms in solvation (not for CPCM)
logical,	public		::	use_shift	=	.true.	Include solution state shift in solvation (not for CPCM)

Type-Bound Procedures

procedure, public :: destroy => config_destroy

private subroutine config_destroy(this)

Clean up allocated memory in mqc_config_t

Arguments

Type	Intent	Optional	Attributes		Name
class(mqc_config_t),	intent(inout)			::	this

Source Code

   type :: mqc_config_t
      !! Complete configuration from .mqc file

      ! Schema information
      character(len=:), allocatable :: schema_name
      character(len=:), allocatable :: schema_version
      integer :: index_base = 0  !! 0-based or 1-based indexing
      character(len=:), allocatable :: units  !! angstrom or bohr

      ! Model information
      integer(int32) :: method = METHOD_TYPE_GFN2
      character(len=:), allocatable :: basis
      character(len=:), allocatable :: aux_basis

      ! XTB solvation settings
      character(len=:), allocatable :: solvent  !! Solvent name (e.g., "water", "ethanol") or empty for gas phase
      character(len=:), allocatable :: solvation_model  !! Solvation model: "alpb" (default), "gbsa", or "cpcm"
      logical :: use_cds = .true.               !! Include non-polar CDS terms in solvation (not for CPCM)
      logical :: use_shift = .true.             !! Include solution state shift in solvation (not for CPCM)
      ! CPCM-specific settings
      real(dp) :: dielectric = -1.0_dp              !! Direct dielectric constant (-1 = use solvent lookup)
      integer :: cpcm_nang = DEFAULT_CPCM_NANG      !! Number of angular grid points for CPCM cavity
      real(dp) :: cpcm_rscale = DEFAULT_CPCM_RSCALE  !! Radii scaling factor for CPCM cavity

      ! Driver information
      integer(int32) :: calc_type = CALC_TYPE_ENERGY

      ! Multiple molecules support
      integer :: nmol = 0  !! Number of molecules (0 = single molecule mode for backward compatibility)
      type(molecule_t), allocatable :: molecules(:)  !! Array of molecules (if nmol > 0)

      ! Single molecule fields (backward compatibility - used if nmol == 0)
      ! Structure information
      integer :: charge = 0
      integer :: multiplicity = 1

      ! Geometry
      type(geometry_type) :: geometry

      ! Fragments
      integer :: nfrag = 0
      type(input_fragment_t), allocatable :: fragments(:)

      ! Connectivity
      integer :: nbonds = 0
      integer :: nbroken = 0
      type(bond_t), allocatable :: bonds(:)

      ! SCF settings
      integer :: scf_maxiter = 300              !! Using 300 (parser-specific, different from DEFAULT_SCF_MAXITER)
      real(dp) :: scf_tolerance = DEFAULT_SCF_CONV

      ! Hessian settings
      real(dp) :: hessian_displacement = DEFAULT_DISPLACEMENT  !! Finite difference displacement (Bohr)
      real(dp) :: hessian_temperature = DEFAULT_TEMPERATURE    !! Temperature for thermochemistry (K)
      real(dp) :: hessian_pressure = DEFAULT_PRESSURE          !! Pressure for thermochemistry (atm)

      ! AIMD settings
      real(dp) :: aimd_dt = DEFAULT_AIMD_DT                          !! Timestep (femtoseconds)
      integer :: aimd_nsteps = DEFAULT_AIMD_NSTEPS                   !! Number of MD steps (0 = no AIMD)
      real(dp) :: aimd_initial_temperature = DEFAULT_AIMD_TEMPERATURE  !! Initial temperature for velocity init (K)
      integer :: aimd_output_frequency = DEFAULT_AIMD_OUTPUT_FREQ    !! Write output every N steps

      ! Fragmentation settings
      character(len=:), allocatable :: frag_method  !! MBE, etc.
      integer :: frag_level = DEFAULT_FRAG_LEVEL
      logical :: allow_overlapping_fragments = .false.
      integer :: max_intersection_level = DEFAULT_MAX_INTERSECTION  !! Maximum k-way intersection depth for GMBE
      character(len=:), allocatable :: embedding
      character(len=:), allocatable :: cutoff_method
      character(len=:), allocatable :: distance_metric
      real(dp), allocatable :: fragment_cutoffs(:)  !! Distance cutoffs indexed by n-mer level (2=dimer, 3=trimer, etc.)

      ! Logger settings (kept for compatibility)
      character(len=:), allocatable :: log_level

      ! Output control
      logical :: skip_json_output = .false.  !! Skip JSON output for large calculations

   contains
      procedure :: destroy => config_destroy
   end type mqc_config_t

mqc_config_t Derived Type

Contents

Variables

Type-Bound Procedures

Source Code

type, public :: mqc_config_t

Inherits

Components

Type-Bound Procedures

procedure, public :: destroy => config_destroy

private subroutine config_destroy(this)

Arguments

Source Code