sc_PsiInput (3) - Linux Manuals

NAME

sc::PsiInput -

PsiInput is a Psi input file.

SYNOPSIS

#include <psiinput.h>

Inherits sc::RefCount.

Public Member Functions

PsiInput (const string &name)

void open ()

void close ()

void print (std::ostream &)

void begin_section (const char *s)

void end_section ()

void write_indent ()

void incindent (int)

void decindent (int)

void write_comment (const char *)

void write_keyword (const char *, const char *)

void write_keyword (const char *, int)

void write_keyword (const char *, double)

void write_keyword_array (const char *, int, int *)

void write_keyword_array (const char *, int, double *)

void write_string (const char *)

void write_key_wq (const char *, const char *)

void write_basis (const Ref< GaussianBasisSet > &)
Construct the 'basis' keyword for input.
void write_basis_sets (const Ref< GaussianBasisSet > &)
Write basis sets explicitly.
void write_geom (const Ref< Molecule > &)

void write_defaults (const Ref< PsiExEnv > &, const char *dertype)

Detailed Description

PsiInput is a Psi input file.

Author

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