Psi4
Namespaces | Functions

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#include <cstdio>
#include <cstdlib>
#include <cstring>
#include "psi4/libpsio/psio.h"
#include "psi4/libciomr/libciomr.h"
#include "psi4/libdpd/dpd.h"
#include "psi4/libiwl/iwl.h"
#include "psi4/liboptions/liboptions.h"
#include "psi4/psi4-dec.h"
#include <cmath>
#include "psi4/psifiles.h"
#include "MOInfo.h"
#include "Params.h"
#include "Frozen.h"
#include "globals.h"
#include "psi4/libqt/qt.h"
#include "psi4/libmints/mintshelper.h"
#include "psi4/libmints/matrix.h"
#include "psi4/libmints/oeprop.h"
#include "psi4/libmints/writer.h"
#include "psi4/libmints/molecule.h"

Namespaces

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

Functions

void psi::ccdensity::init_io (void)
 
void psi::ccdensity::title (void)
 
void psi::ccdensity::get_moinfo (std::shared_ptr< Wavefunction > wfn)
 
void psi::ccdensity::get_frozen (void)
 
void psi::ccdensity::get_params (Options &options)
 
void psi::ccdensity::exit_io (void)
 
void psi::ccdensity::onepdm (struct RHO_Params)
 
void psi::ccdensity::sortone (struct RHO_Params)
 
void psi::ccdensity::twopdm (void)
 
void psi::ccdensity::energy (struct RHO_Params)
 
void psi::ccdensity::resort_tei (void)
 
void psi::ccdensity::resort_gamma (void)
 
void psi::ccdensity::lag (struct RHO_Params rho_params)
 
void psi::ccdensity::build_X (void)
 
void psi::ccdensity::build_A (void)
 
void psi::ccdensity::build_Z (void)
 
void psi::ccdensity::relax_I (void)
 
void psi::ccdensity::relax_D (struct RHO_Params rho_params)
 
void psi::ccdensity::sortI (void)
 
void psi::ccdensity::fold (struct RHO_Params rho_params)
 
void psi::ccdensity::deanti (struct RHO_Params rho_params)
 
void psi::ccdensity::add_ref_RHF (struct iwlbuf *OutBuf)
 
void psi::ccdensity::add_ref_ROHF (struct iwlbuf *OutBuf)
 
void psi::ccdensity::add_ref_UHF (struct iwlbuf *AA, struct iwlbuf *BB, struct iwlbuf *AB)
 
void psi::ccdensity::add_core_ROHF (struct iwlbuf *OutBuf)
 
void psi::ccdensity::add_core_UHF (struct iwlbuf *, struct iwlbuf *, struct iwlbuf *)
 
void psi::ccdensity::dump_RHF (struct iwlbuf *, struct RHO_Params rho_params)
 
void psi::ccdensity::dump_ROHF (struct iwlbuf *, struct RHO_Params rho_params)
 
void psi::ccdensity::dump_UHF (struct iwlbuf *, struct iwlbuf *, struct iwlbuf *, struct RHO_Params rho_params)
 
void psi::ccdensity::kinetic (std::shared_ptr< Wavefunction > wfn)
 
void psi::ccdensity::probable (void)
 
int ** psi::ccdensity::cacheprep_rhf (int level, int *cachefiles)
 
int ** psi::ccdensity::cacheprep_uhf (int level, int *cachefiles)
 
void psi::ccdensity::cachedone_rhf (int **cachelist)
 
void psi::ccdensity::cachedone_uhf (int **cachelist)
 
void psi::ccdensity::setup_LR (struct RHO_Params)
 
void psi::ccdensity::G_build (void)
 
void psi::ccdensity::x_oe_intermediates (struct RHO_Params)
 
void psi::ccdensity::x_onepdm (struct RHO_Params)
 
void psi::ccdensity::x_te_intermediates (void)
 
void psi::ccdensity::x_Gijkl (void)
 
void psi::ccdensity::x_Gabcd (void)
 
void psi::ccdensity::x_Gibja (void)
 
void psi::ccdensity::x_Gijka (void)
 
void psi::ccdensity::x_Gijab (void)
 
void psi::ccdensity::x_Gciab (void)
 
void psi::ccdensity::V_build_x (void)
 
void psi::ccdensity::x_xi1 (void)
 
void psi::ccdensity::x_xi_zero (void)
 
void psi::ccdensity::x_xi2 (void)
 
void psi::ccdensity::x_xi_oe_intermediates (void)
 
void psi::ccdensity::G_norm (void)
 
void psi::ccdensity::zero_onepdm (struct RHO_Params rho_params)
 
void psi::ccdensity::zero_twopdm (void)
 
void psi::ccdensity::get_rho_params (Options &options)
 
void psi::ccdensity::get_td_params (Options &options)
 
void psi::ccdensity::td_setup (struct TD_Params S)
 
void psi::ccdensity::tdensity (struct TD_Params S)
 
void psi::ccdensity::td_print (void)
 
void psi::ccdensity::oscillator_strength (std::shared_ptr< Wavefunction > wfn, struct TD_Params *S)
 
void psi::ccdensity::rotational_strength (MintsHelper &mints, struct TD_Params *S)
 
void psi::ccdensity::ael (struct RHO_Params *rho_params)
 
void psi::ccdensity::cleanup (void)
 
void psi::ccdensity::td_cleanup (void)
 
void psi::ccdensity::x_oe_intermediates_rhf (struct RHO_Params rho_params)
 
void psi::ccdensity::x_te_intermediates_rhf (void)
 
void psi::ccdensity::x_xi_intermediates (void)
 
void psi::ccdensity::V_build (void)
 
void psi::ccdensity::V_cc2 (void)
 
void psi::ccdensity::ex_tdensity (char hand, struct TD_Params S, struct TD_Params U)
 
void psi::ccdensity::ex_td_setup (struct TD_Params S, struct TD_Params U)
 
void psi::ccdensity::ex_td_cleanup ()
 
void psi::ccdensity::ex_oscillator_strength (std::shared_ptr< Wavefunction > wfn, struct TD_Params *S, struct TD_Params *U, struct XTD_Params *xtd_data)
 
void psi::ccdensity::ex_rotational_strength (MintsHelper &mints, struct TD_Params *S, struct TD_Params *U, struct XTD_Params *xtd_data)
 
void psi::ccdensity::ex_td_print (std::vector< struct XTD_Params >)
 
PsiReturnType psi::ccdensity::ccdensity (std::shared_ptr< Wavefunction > ref_wfn, Options &options)
 

Detailed Description

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