GauFile Class Reference

Class to represent Gaussian RWF file and its IO operations:. More...

#include <gaufile.h>

List of all members.

Public Types
enum	GAUSS_RWF_NUM {   IO_gen = 501, IO_basis = 506, IO_label = 502, IO_ibf = 508,   IO_s = 514, IO_hcore = 515, IO_kinet = 516, IO_fermi = 517,   IO_multipole = 518, IO_emo = 522, IO_ca = 524, IO_mo_real_a = 524,   IO_mo_imag_a = 525, IO_cb = 526, IO_mo_real_b = 526, IO_mo_imag_b = 527,   IO_greenf = 527, IO_scf_den_real_a = 528, IO_scf_den_imag_a = 529, IO_scf_den_real_b = 530,   IO_scf_den_imag_b = 531, IO_scf_den_real_tot = 532, IO_scf_den_imag_tot = 533, IO_scf_den_real_spin = 534,   IO_scf_den_imag_spin = 535, IO_fock_real_a = 536, IO_fock_imag_a = 537, IO_fock_real_b = 538,   IO_fock_imag_b = 539, IO_int_sym_a = 563, IO_int_sym_b = 564, IO_dypole_vel = 572,   IO_dens = 603, IO_excit_dens = 633, IO_cis_ampl = 635, IO_S12_sec_deriv = 656,   IO_sub = 991, IO_lnksub = 992, IO_info = 993, IO_phycon = 994,   IO_munit = 995, IO_top = 996, IO_mol = 997, IO_ilsw = 998,   IO_overlay = 999 }
Public Member Functions
	GauFile (const char *NewFname, const int NewIunit, const char *mode="unknown")
int	opendef ()
int	open ()
int	ifopen ()
int	close (char *mode="keep")
void	set_gau_iunit (int unit)
void	set_alloc_unit (int size)
void	set_file_name (const char *cfname)
int	set_open_mode (const char *mode)
int	fileio (const char *operation, const int sub_file, int length, void *target, int position)
Static Public Member Functions
void	dump_info ()

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Detailed Description

Class to represent Gaussian RWF file and its IO operations:.

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The documentation for this class was generated from the following files:

• gaufile.h
• gaufile.cpp

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