Scroll to navigation

sc::PsiFile11(3) MPQC sc::PsiFile11(3)

NAME

sc::PsiFile11 - PsiFile11 is a Psi gradient file.

SYNOPSIS

#include <psifile11.h>

Inherits sc::RefCount.

Public Member Functions


PsiFile11 (const string &name)
void open ()
void close ()
void remove ()
int get_natom (int entry)
double get_energy (int entry)
double get_coord (int entry, int atom, int xyz)
double get_grad (int entry, int atom, int xyz)

Additional Inherited Members

Detailed Description

PsiFile11 is a Psi gradient file.

Author

Generated automatically by Doxygen for MPQC from the source code.

Sun Oct 4 2020 Version 2.3.1