Psi4
Classes | Namespaces | Macros | Functions
cceom/amp_write.cc File Reference

print out converged right-hand eigenvectors amp_write_RHF() amp_write_UHF() amp_write_ROHF() int namps = number of amplitudes to be printed More...

#include <cstdio>
#include <cstdlib>
#include <cmath>
#include "psi4/libdpd/dpd.h"
#include <vector>
#include "MOInfo.h"
#include "Params.h"
#include "globals.h"

Classes

class  psi::cceom::R1_amp
 
class  psi::cceom::R2_amp
 

Namespaces

 psi
 Rotate a set of vectors around an arbitrary axis Vectors are rows of input matrix.
 
 psi::cceom
 

Macros

#define EXTERN
 
#define MIN_TO_SHOW   (1e-5)
 

Functions

void psi::cceom::get_largest_R1_amps (dpdfile2 *R1, int namps, vector< R1_amp > &R1s)
 
void psi::cceom::get_largest_R2_amps (dpdbuf4 *R2, int namps, vector< R2_amp > &R2_stack)
 
void psi::cceom::amp_write_RHF (dpdfile2 *RIA, dpdbuf4 *RIjAb, int namps)
 
void psi::cceom::amp_write_UHF (dpdfile2 *RIA, dpdfile2 *Ria, dpdbuf4 *RIJAB, dpdbuf4 *Rijab, dpdbuf4 *RIjAb, int namps)
 
void psi::cceom::amp_write_ROHF (dpdfile2 *RIA, dpdfile2 *Ria, dpdbuf4 *RIJAB, dpdbuf4 *Rijab, dpdbuf4 *RIjAb, int namps)
 

Detailed Description

print out converged right-hand eigenvectors amp_write_RHF() amp_write_UHF() amp_write_ROHF() int namps = number of amplitudes to be printed

Macro Definition Documentation

#define EXTERN
#define MIN_TO_SHOW   (1e-5)