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QMData.h File Reference

Go to the source code of this file.

Compounds
struct	basis_atom_t
	Basis set definition for one atom. More...
struct	prim_t
	A Gaussian primitive. More...
class	QMData
	QM data management class. Concerns QM related data that are not timestep dependent. More...
struct	shell_t
	A Shell (Gaussian type orbital). More...
struct	wavef_signa_t
Defines
#define	GUI_WAVEF_TYPE_CANON   0
#define	GUI_WAVEF_TYPE_GEMINAL   1
#define	GUI_WAVEF_TYPE_MCSCFNAT   2
#define	GUI_WAVEF_TYPE_MCSCFOPT   3
#define	GUI_WAVEF_TYPE_CINAT   4
#define	GUI_WAVEF_TYPE_LOCAL   5
#define	GUI_WAVEF_TYPE_OTHER   6
#define	GUI_WAVEF_SPIN_ALPHA   0
#define	GUI_WAVEF_SPIN_BETA   1
#define	GUI_WAVEF_EXCI_GROUND   0
#define	SPD_D_SHELL   -5
#define	SPD_P_SHELL   -4
#define	SPD_S_SHELL   -3
#define	SP_S_SHELL   -2
#define	SP_P_SHELL   -1
#define	S_SHELL   0
#define	P_SHELL   1
#define	D_SHELL   2
#define	F_SHELL   3
#define	G_SHELL   4
#define	H_SHELL   5
#define	I_SHELL   6
#define	QMDATA_BUFSIZ   81
	maximum chars in string data. More...
#define	QMDATA_BIGBUFSIZ   8192
	maximum chars in runtitle string data. More...
#define	ANGS_TO_BOHR   1.88972612478289694072f
Enumerations
enum	{   QMSTATUS_UNKNOWN = -1, QMSTATUS_OPT_CONV = 0, QMSTATUS_SCF_NOT_CONV = 1, QMSTATUS_OPT_NOT_CONV = 2,   QMSTATUS_FILE_TRUNCATED = 3 }
	macros for the convergence status of a QM calculation. More...
enum	{   SCFTYPE_UNKNOWN = -1, SCFTYPE_NONE = 0, SCFTYPE_RHF = 1, SCFTYPE_UHF = 2,   SCFTYPE_ROHF = 3, SCFTYPE_GVB = 4, SCFTYPE_MCSCF = 5, SCFTYPE_FF = 6 }
	macros for the SCF type. More...
enum	{   RUNTYPE_UNKNOWN = 0, RUNTYPE_ENERGY = 1, RUNTYPE_OPTIMIZE = 2, RUNTYPE_SADPOINT = 3,   RUNTYPE_HESSIAN = 4, RUNTYPE_SURFACE = 5, RUNTYPE_GRADIENT = 6, RUNTYPE_MEX = 7,   RUNTYPE_DYNAMICS = 8, RUNTYPE_PROPERTIES = 9 }
	run types. More...
enum	{   QMCHARGE_UNKNOWN = 0, QMCHARGE_MULLIKEN = 1, QMCHARGE_LOWDIN = 2, QMCHARGE_ESP = 3,   QMCHARGE_NPA = 4 }
	supported QM related charge types. More...
enum	{   WAVE_CANON, WAVE_GEMINAL, WAVE_MCSCFNAT, WAVE_MCSCFOPT,   WAVE_CINATUR, WAVE_PIPEK, WAVE_BOYS, WAVE_RUEDEN,   WAVE_NAO, WAVE_PNAO, WAVE_NHO, WAVE_PNHO,   WAVE_NBO, WAVE_PNBO, WAVE_PNLMO, WAVE_NLMO,   WAVE_MOAO, WAVE_NATO, WAVE_UNKNOWN }

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Define Documentation

#define ANGS_TO_BOHR   1.88972612478289694072f

Definition at line 579 of file QMData.h.

#define D_SHELL   2

Definition at line 125 of file QMData.h.

#define F_SHELL   3

Definition at line 126 of file QMData.h.

#define G_SHELL   4

Definition at line 127 of file QMData.h.

#define GUI_WAVEF_EXCI_GROUND   0

Definition at line 109 of file QMData.h.

#define GUI_WAVEF_SPIN_ALPHA   0

Definition at line 106 of file QMData.h. Referenced by GraphicsFltkRepOrbital::regen_excitationlist.

#define GUI_WAVEF_SPIN_BETA   1

Definition at line 107 of file QMData.h. Referenced by GraphicsFltkRepOrbital::regen_excitationlist.

#define GUI_WAVEF_TYPE_CANON   0

Definition at line 98 of file QMData.h. Referenced by QMData::compare_wavef_guitype_to_type.

#define GUI_WAVEF_TYPE_CINAT   4

Definition at line 102 of file QMData.h. Referenced by QMData::compare_wavef_guitype_to_type.

#define GUI_WAVEF_TYPE_GEMINAL   1

Definition at line 99 of file QMData.h. Referenced by QMData::compare_wavef_guitype_to_type.

#define GUI_WAVEF_TYPE_LOCAL   5

Definition at line 103 of file QMData.h. Referenced by QMData::compare_wavef_guitype_to_type.

#define GUI_WAVEF_TYPE_MCSCFNAT   2

Definition at line 100 of file QMData.h. Referenced by QMData::compare_wavef_guitype_to_type.

#define GUI_WAVEF_TYPE_MCSCFOPT   3

Definition at line 101 of file QMData.h. Referenced by QMData::compare_wavef_guitype_to_type.

#define GUI_WAVEF_TYPE_OTHER   6

Definition at line 104 of file QMData.h. Referenced by QMData::compare_wavef_guitype_to_type.

#define H_SHELL   5

Definition at line 128 of file QMData.h.

#define I_SHELL   6

Definition at line 129 of file QMData.h.

#define P_SHELL   1

Definition at line 124 of file QMData.h.

#define QMDATA_BIGBUFSIZ   8192

maximum chars in runtitle string data. Definition at line 132 of file QMData.h.

#define QMDATA_BUFSIZ   81

maximum chars in string data. Definition at line 131 of file QMData.h. Referenced by QMTimestep::add_wavefunction, QMData::assign_wavef_id, Wavefunction::movefrom, Wavefunction::operator=, and Wavefunction::Wavefunction.

#define S_SHELL   0

Definition at line 123 of file QMData.h.

#define SP_P_SHELL   -1

Definition at line 122 of file QMData.h. Referenced by QMData::init_basis.

#define SP_S_SHELL   -2

Definition at line 121 of file QMData.h. Referenced by QMData::init_basis.

#define SPD_D_SHELL   -5

Definition at line 118 of file QMData.h. Referenced by QMData::init_basis.

#define SPD_P_SHELL   -4

Definition at line 119 of file QMData.h. Referenced by QMData::init_basis.

#define SPD_S_SHELL   -3

Definition at line 120 of file QMData.h. Referenced by QMData::init_basis.

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Enumeration Type Documentation

anonymous enum

macros for the convergence status of a QM calculation. Enumeration values: QMSTATUS_UNKNOWN  QMSTATUS_OPT_CONV  QMSTATUS_SCF_NOT_CONV  QMSTATUS_OPT_NOT_CONV  QMSTATUS_FILE_TRUNCATED  Definition at line 141 of file QMData.h.

anonymous enum

macros for the SCF type. Enumeration values: SCFTYPE_UNKNOWN  SCFTYPE_NONE  SCFTYPE_RHF  SCFTYPE_UHF  SCFTYPE_ROHF  SCFTYPE_GVB  SCFTYPE_MCSCF  SCFTYPE_FF  Definition at line 150 of file QMData.h.

anonymous enum

run types. Enumeration values: RUNTYPE_UNKNOWN  RUNTYPE_ENERGY  RUNTYPE_OPTIMIZE  RUNTYPE_SADPOINT  RUNTYPE_HESSIAN  RUNTYPE_SURFACE  RUNTYPE_GRADIENT  RUNTYPE_MEX  RUNTYPE_DYNAMICS  RUNTYPE_PROPERTIES  Definition at line 162 of file QMData.h.

anonymous enum

supported QM related charge types. Enumeration values: QMCHARGE_UNKNOWN  QMCHARGE_MULLIKEN  QMCHARGE_LOWDIN  QMCHARGE_ESP  QMCHARGE_NPA  Definition at line 179 of file QMData.h.

anonymous enum

Enumeration of all of the wavefunction types that can be read from QM file reader plugins. CANON = canonical (i.e diagonalized) wavefunction GEMINAL = GVB-ROHF geminal pairs MCSCFNAT = Multi-Configuration SCF natural orbitals MCSCFOPT = Multi-Configuration SCF optimized orbitals CINATUR = Configuration-Interaction natural orbitals BOYS = Boys localization RUEDEN = Ruedenberg localization PIPEK = Pipek-Mezey population localization NBO related localizations: -------------------------- NAO = Natural Atomic Orbitals PNAO = pre-orthogonal NAOs NBO = Natural Bond Orbitals PNBO = pre-orthogonal NBOs NHO = Natural Hybrid Orbitals PNHO = pre-orthogonal NHOs NLMO = Natural Localized Molecular Orbitals PNLMO = pre-orthogonal NLMOs UNKNOWN = Use this for any type not listed here You can use the string field for description Enumeration values: WAVE_CANON  WAVE_GEMINAL  WAVE_MCSCFNAT  WAVE_MCSCFOPT  WAVE_CINATUR  WAVE_PIPEK  WAVE_BOYS  WAVE_RUEDEN  WAVE_NAO  WAVE_PNAO  WAVE_NHO  WAVE_PNHO  WAVE_NBO  WAVE_PNBO  WAVE_PNLMO  WAVE_NLMO  WAVE_MOAO  WAVE_NATO  WAVE_UNKNOWN  Definition at line 215 of file QMData.h.

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