Psi4
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geom_gradients_io.cc File Reference

functions to read and write the geometry, the gradient and the Hessian More...

#include <cstring>
#include <sstream>
#include "molecule.h"
#include "psi4/psi4-dec.h"
#include "print.h"
#include "globals.h"
#include "io.h"
#include "psi4/libmints/molecule.h"
#include "psi4/libmints/matrix.h"
#include "psi4/libmints/wavefunction.h"
#include "psi4/libparallel/parallel.h"
#include "psi4/libmints/writer_file_prefix.h"

Namespaces

 opt
 

Macros

#define EXTERN
 

Functions

bool opt::is_integer (const char *check)
 
int opt::read_natoms (void)
 

Detailed Description

functions to read and write the geometry, the gradient and the Hessian

Macro Definition Documentation

#define EXTERN