sc_PsiFile11 man page

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

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Info

Fri May 6 2016 Version 2.3.1 MPQC