| 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.
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| Sun Oct 4 2020 | Version 2.3.1 |