DOKK / manpages / debian 12 / libsc-doc / sc_PsiFile11.3.en
sc::PsiFile11(3) MPQC sc::PsiFile11(3)

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

#include <psifile11.h>

Inherits sc::RefCount.


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)

PsiFile11 is a Psi gradient file.

Generated automatically by Doxygen for MPQC from the source code.

Fri Dec 2 2022 Version 2.3.1