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sc_PsiFile11
Langue: en
Version: 346105 (ubuntu - 24/10/10)
Section: 3 (Bibliothèques de fonctions)
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)
Detailed Description
PsiFile11 is a Psi gradient file.
Author
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