Psi4
Namespaces | Macros | Functions

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#include <cstdio>
#include <cstdlib>
#include <string>
#include <cmath>
#include "psi4/libpsio/psio.h"
#include "psi4/libciomr/libciomr.h"
#include "psi4/libqt/qt.h"
#include "MOInfo.h"
#include "Params.h"
#include "Local.h"
#include "globals.h"
#include "psi4/psi4-dec.h"
#include "psi4/physconst.h"
#include "psi4/psifiles.h"

Namespaces

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

Macros

#define EXTERN
 

Functions

void psi::cceom::test_dpd ()
 
void psi::cceom::rzero (int C_irr, int *converged)
 
void psi::cceom::rzero_rhf (int C_irr, int *converged)
 
void psi::cceom::init_S1 (int index, int irrep)
 
void psi::cceom::init_S2 (int index, int irrep)
 
void psi::cceom::init_C1 (int i, int C_irr)
 
void psi::cceom::init_C0 (int i)
 
void psi::cceom::init_S0 (int i)
 
void psi::cceom::init_C2 (int index, int irrep)
 
void psi::cceom::write_Rs (int C_irr, double *energies, int *converged)
 
double psi::cceom::norm_C (dpdfile2 *CME, dpdfile2 *Cme, dpdbuf4 *CMNEF, dpdbuf4 *Cmnef, dpdbuf4 *CMnEf)
 
double psi::cceom::norm_C_full (double C0, dpdfile2 *CME, dpdfile2 *Cme, dpdbuf4 *CMNEF, dpdbuf4 *Cmnef, dpdbuf4 *CMnEf)
 
double psi::cceom::norm_C_rhf (dpdfile2 *CME, dpdbuf4 *CMnEf, dpdbuf4 *CMnfE)
 
double psi::cceom::norm_C_rhf_full (double C0, dpdfile2 *CME, dpdbuf4 *CMnEf, dpdbuf4 *CMnfE)
 
void psi::cceom::scm_C1 (dpdfile2 *CME, dpdfile2 *Cme, double a)
 
void psi::cceom::scm_C1_full (double C0, dpdfile2 *CME, dpdfile2 *Cme, double a)
 
void psi::cceom::scm_C (dpdfile2 *CME, dpdfile2 *Cme, dpdbuf4 *CMNEF, dpdbuf4 *Cmnef, dpdbuf4 *CMnEf, double a)
 
void psi::cceom::scm_C_full (double C0, dpdfile2 *CME, dpdfile2 *Cme, dpdbuf4 *CMNEF, dpdbuf4 *Cmnef, dpdbuf4 *CMnEf, double a)
 
void psi::cceom::scm_C2 (dpdbuf4 *CMNEF, dpdbuf4 *Cmnef, dpdbuf4 *CMnEf, double a)
 
void psi::cceom::restart (double **alpha, int L, int num, int irrep, int ortho, double **alpha_old, int L_old, int use_alpha_old)
 
void psi::cceom::precondition (dpdfile2 *RIA, dpdfile2 *Ria, dpdbuf4 *RIJAB, dpdbuf4 *Rijab, dpdbuf4 *RIjAb, double eval)
 
void psi::cceom::precondition_RHF (dpdfile2 *RIA, dpdbuf4 *RIjAb, double eval)
 
void psi::cceom::form_diagonal (int irrep)
 
void psi::cceom::schmidt_add (dpdfile2 *RIA, dpdfile2 *Ria, dpdbuf4 *RIJAB, dpdbuf4 *Rijab, dpdbuf4 *RIjAb, int *numCs, int irrep)
 
void psi::cceom::schmidt_add_RHF (dpdfile2 *RIA, dpdbuf4 *RIjAb, int *numCs, int irrep)
 
void psi::cceom::c_clean (dpdfile2 *CME, dpdfile2 *Cme, dpdbuf4 *CMNEF, dpdbuf4 *Cmnef, dpdbuf4 *CMnEf)
 
void psi::cceom::sigmaSS (int index, int irrep)
 
void psi::cceom::sigmaSD (int index, int irrep)
 
void psi::cceom::sigmaDS (int index, int irrep)
 
void psi::cceom::sigmaDD (int index, int irrep)
 
void psi::cceom::sigma00 (int index, int irrep)
 
void psi::cceom::sigma0S (int index, int irrep)
 
void psi::cceom::sigma0D (int index, int irrep)
 
void psi::cceom::sigmaS0 (int index, int irrep)
 
void psi::cceom::sigmaSS_full (int index, int irrep)
 
void psi::cceom::sigmaD0 (int index, int irrep)
 
void psi::cceom::sigmaDS_full (int index, int irrep)
 
void psi::cceom::sigmaDD_full (int index, int irrep)
 
void psi::cceom::sigmaCC3 (int i, int C_irr, double omega)
 
void psi::cceom::diagSS (int irrep)
 
void psi::cceom::hbar_extra (void)
 
void psi::cceom::hbar_norms (void)
 
void psi::cceom::sort_C (int index, int irrep)
 
void psi::cceom::dgeev_eom (int L, double **G, double *lambda, double **alpha)
 
double psi::cceom::local_G1_dot (dpdfile2 *, dpdfile2 *)
 
double psi::cceom::local_G2_dot (dpdbuf4 *, dpdbuf4 *)
 
void psi::cceom::local_filter_T1_nodenom (dpdfile2 *)
 
void psi::cceom::local_filter_T2_nodenom (dpdbuf4 *)
 
void psi::cceom::local_guess (void)
 
void psi::cceom::read_guess (int)
 
void psi::cceom::read_guess_init (void)
 
double psi::cceom::norm_C1_rhf (dpdfile2 *C1A)
 
void psi::cceom::cc3_HC1 (int i, int C_irr)
 
void psi::cceom::cc3_HC1ET1 (int i, int C_irr)
 
void psi::cceom::norm_HC1 (int i, int C_irr)
 
void psi::cceom::restart_with_root (int i, int C_irr)
 
void psi::cceom::save_C_ccsd (int i, int C_irr)
 
int psi::cceom::follow_root (int L, double **alpha, int C_irr)
 
void psi::cceom::cc2_hbar_extra (void)
 
void psi::cceom::cc2_sigma (int i, int C_irr)
 
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)
 
void psi::cceom::overlap (int C_irr, int current)
 
void psi::cceom::overlap_stash (int C_irr)
 
void psi::cceom::diag (void)
 

Detailed Description

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Macro Definition Documentation

#define EXTERN