Psi4
Classes | Functions | Variables
psi::ccdensity Namespace Reference

Classes

struct  Frozen
 
struct  MOInfo
 
struct  Params
 
struct  RHO_Params
 
struct  TD_Params
 
struct  XTD_Params
 

Functions

PsiReturnType ccdensity (SharedWavefunction, Options &)
 
void add_core_ROHF (struct iwlbuf *OutBuf)
 
void add_core_UHF (struct iwlbuf *OutBuf)
 
void add_ref (struct iwlbuf *OutBuf)
 
void add_ref_RHF (struct iwlbuf *OutBuf)
 
void add_ref_ROHF (struct iwlbuf *OutBuf)
 
void add_ref_UHF (struct iwlbuf *AA, struct iwlbuf *BB, struct iwlbuf *AB)
 
void ael (struct RHO_Params *rho_params)
 
void build_A_RHF (void)
 
void build_A_ROHF (void)
 
void build_A_UHF (void)
 
void build_A (void)
 
void ex_tdensity_rohf (struct TD_Params S, struct TD_Params U)
 
void ex_tdensity_uhf (struct TD_Params S, struct TD_Params U)
 
void ex_tdensity_intermediates (struct TD_Params S, struct TD_Params U)
 
void ex_sort_td_rohf (char hand, int Tirrep)
 
void ex_sort_td_uhf (char hand, int Tirrep)
 
void build_X (void)
 
void build_Z_RHF (void)
 
void build_Z_ROHF (void)
 
void build_Z_UHF (void)
 
void build_Z (void)
 
void cache_abcd_rhf (int **cachelist)
 
void cache_iabc_rhf (int **cachelist)
 
void cache_ijab_rhf (int **cachelist)
 
void cache_iajb_rhf (int **cachelist)
 
void cache_ijka_rhf (int **cachelist)
 
void cache_ijkl_rhf (int **cachelist)
 
void cache_abcd_uhf (int **cachelist)
 
void cache_iabc_uhf (int **cachelist)
 
void cache_ijab_uhf (int **cachelist)
 
void cache_iajb_uhf (int **cachelist)
 
void cache_ijka_uhf (int **cachelist)
 
void cache_ijkl_uhf (int **cachelist)
 
int ** cacheprep_uhf (int level, int *cachefiles)
 
int ** cacheprep_rhf (int level, int *cachefiles)
 
void cachedone_uhf (int **cachelist)
 
void cachedone_rhf (int **cachelist)
 
void init_io (void)
 
void title (void)
 
void get_moinfo (std::shared_ptr< Wavefunction > wfn)
 
void get_frozen (void)
 
void get_params (Options &options)
 
void exit_io (void)
 
void onepdm (struct RHO_Params)
 
void sortone (struct RHO_Params)
 
void twopdm (void)
 
void energy (struct RHO_Params)
 
void resort_tei (void)
 
void resort_gamma (void)
 
void lag (struct RHO_Params rho_params)
 
void relax_I (void)
 
void relax_D (struct RHO_Params rho_params)
 
void sortI (void)
 
void fold (struct RHO_Params rho_params)
 
void deanti (struct RHO_Params rho_params)
 
void add_core_UHF (struct iwlbuf *, struct iwlbuf *, struct iwlbuf *)
 
void dump_RHF (struct iwlbuf *, struct RHO_Params rho_params)
 
void dump_ROHF (struct iwlbuf *, struct RHO_Params rho_params)
 
void dump_UHF (struct iwlbuf *, struct iwlbuf *, struct iwlbuf *, struct RHO_Params rho_params)
 
void kinetic (std::shared_ptr< Wavefunction > wfn)
 
void probable (void)
 
void setup_LR (struct RHO_Params)
 
void G_build (void)
 
void x_oe_intermediates (struct RHO_Params)
 
void x_onepdm (struct RHO_Params)
 
void x_te_intermediates (void)
 
void x_Gijkl (void)
 
void x_Gabcd (void)
 
void x_Gibja (void)
 
void x_Gijka (void)
 
void x_Gijab (void)
 
void x_Gciab (void)
 
void V_build_x (void)
 
void x_xi1 (void)
 
void x_xi_zero (void)
 
void x_xi2 (void)
 
void x_xi_oe_intermediates (void)
 
void G_norm (void)
 
void zero_onepdm (struct RHO_Params rho_params)
 
void zero_twopdm (void)
 
void get_rho_params (Options &options)
 
void get_td_params (Options &options)
 
void td_setup (struct TD_Params S)
 
void tdensity (struct TD_Params S)
 
void td_print (void)
 
void oscillator_strength (std::shared_ptr< Wavefunction > wfn, struct TD_Params *S)
 
void rotational_strength (MintsHelper &mints, struct TD_Params *S)
 
void cleanup (void)
 
void td_cleanup (void)
 
void x_oe_intermediates_rhf (struct RHO_Params rho_params)
 
void x_te_intermediates_rhf (void)
 
void x_xi_intermediates (void)
 
void V_build (void)
 
void V_cc2 (void)
 
void ex_tdensity (char hand, struct TD_Params S, struct TD_Params U)
 
void ex_td_setup (struct TD_Params S, struct TD_Params U)
 
void ex_td_cleanup ()
 
void ex_oscillator_strength (std::shared_ptr< Wavefunction > wfn, struct TD_Params *S, struct TD_Params *U, struct XTD_Params *xtd_data)
 
void ex_rotational_strength (MintsHelper &mints, struct TD_Params *S, struct TD_Params *U, struct XTD_Params *xtd_data)
 
void ex_td_print (std::vector< struct XTD_Params >)
 
PsiReturnType ccdensity (std::shared_ptr< Wavefunction > ref_wfn, Options &options)
 
void classify (int p, int q, int r, int s, double value, struct iwlbuf *ABuf, struct iwlbuf *BBuf, struct iwlbuf *CBuf, struct iwlbuf *DBuf, struct iwlbuf *EBuf, struct iwlbuf *FBuf)
 
void deanti_RHF (struct RHO_Params rho_params)
 
void deanti_ROHF (struct RHO_Params rho_params)
 
void deanti_UHF (struct RHO_Params rho_params)
 
void compute_delta (double **delta, double x, double y, double z)
 
void densgrid_RHF (std::shared_ptr< Wavefunction > wfn, Options &options)
 
void distribute (void)
 
void energy_RHF (struct RHO_Params rho_params)
 
void energy_ROHF (struct RHO_Params rho_params)
 
void energy_UHF (struct RHO_Params rho_params)
 
void ex_oscillator_strength (SharedWavefunction wfn, struct TD_Params *S, struct TD_Params *U, struct XTD_Params *xtd_data)
 
void transdip (MintsHelper &mints)
 
void transp (MintsHelper &mints, double sign)
 
void transL (MintsHelper &mints, double sign)
 
void idx_permute (dpdfile4 *File, struct iwlbuf *OutBuf, int **bucket_map, int p, int q, int r, int s, int perm_pr, int perm_qs, int perm_prqs, double value, std::string out)
 
int file_build (dpdfile4 *File, int inputfile, double tolerance, int perm_pr, int perm_qs, int perm_prqs, int keep)
 
void fold_RHF (struct RHO_Params rho_params)
 
void fold_ROHF (struct RHO_Params rho_params)
 
void fold_UHF (struct RHO_Params rho_params)
 
void Gabcd (void)
 
void Gciab (void)
 
void Gibja (void)
 
void Gijab_RHF (void)
 
void Gijab_ROHF (void)
 
void Gijab_UHF (void)
 
void Gijab (void)
 
void Gijka (void)
 
void Gijkl (void)
 
void Iab (struct RHO_Params rho_params)
 
void Iai (struct RHO_Params rho_params)
 
void idx_error (const char *message, int p, int q, int r, int s, int pq, int rs, int pq_sym, int rs_sym, std::string out)
 
void Iia (struct RHO_Params rho_params)
 
void Iij (struct RHO_Params rho_params)
 
void ltdensity_rohf (struct TD_Params S)
 
void ltdensity_uhf (struct TD_Params S)
 
void ltdensity_intermediates (struct TD_Params S)
 
void sort_ltd_rohf (struct TD_Params S)
 
void sort_ltd_uhf (struct TD_Params S)
 
void c_cleanSS (dpdfile2 *CME, dpdfile2 *Cme)
 
void c_clean (dpdfile2 *CME, dpdfile2 *Cme, dpdbuf4 *CMNEF, dpdbuf4 *Cmnef, dpdbuf4 *CMnEf)
 
double norm_C (dpdfile2 *CME, dpdfile2 *Cme, dpdbuf4 *CMNEF, dpdbuf4 *Cmnef, dpdbuf4 *CMnEf)
 
double norm_C_rhf (dpdfile2 *CME, dpdbuf4 *CMnEf, dpdbuf4 *CMnfE)
 
double norm_C1 (dpdfile2 *CME, dpdfile2 *Cme)
 
double norm_C1_rhf (dpdfile2 *CME)
 
void scm_C (dpdfile2 *CME, dpdfile2 *Cme, dpdbuf4 *CMNEF, dpdbuf4 *Cmnef, dpdbuf4 *CMnEf, double a)
 
void scm_C2 (dpdbuf4 *CMNEF, dpdbuf4 *Cmnef, dpdbuf4 *CMnEf, double a)
 
void scm_C1 (dpdfile2 *CME, dpdfile2 *Cme, double a)
 
void c_clean_CIJAB (dpdbuf4 *CMNEF)
 
void oscillator_strength (SharedWavefunction wfn, struct TD_Params *S)
 
void relax_I_RHF (void)
 
void relax_I_ROHF (void)
 
void relax_I_UHF (void)
 
void rtdensity (struct TD_Params S)
 
void sort_rtd_rohf (struct TD_Params S)
 
void sort_rtd_uhf (struct TD_Params S)
 
void sortI_RHF (void)
 
void sortI_ROHF (void)
 
void sortI_UHF (void)
 
void sortone_RHF (struct RHO_Params rho_params)
 
void sortone_ROHF (struct RHO_Params rho_params)
 
void sortone_UHF (struct RHO_Params rho_params)
 
void x_Gciab_rohf (void)
 
void x_Gciab_6 (void)
 
void x_Gciab_7 (void)
 
void x_Gciab_8_rohf (void)
 
void x_Gciab_uhf (void)
 
void x_Gciab_8_uhf (void)
 
void x_Gibja_rohf (void)
 
void x_Gibja_uhf (void)
 
void x_Gijab_uhf (void)
 
void x_Gijab_rohf (void)
 
void x_Gijab_rohf_2 (void)
 
void x_Gijab_rohf_3 (void)
 
void x_Gijab_uhf_2 (void)
 
void x_Gijab_uhf_3 (void)
 
void x_Gijka_rohf (void)
 
void x_Gijka_6_rohf (void)
 
void x_Gijka_7_rohf (void)
 
void x_Gijka_8_rohf (void)
 
void x_Gijka_uhf (void)
 
void x_Gijka_6_uhf (void)
 
void x_Gijka_7_uhf (void)
 
void x_Gijka_8_uhf (void)
 
void x_onepdm_rohf (struct RHO_Params rho_params)
 
void x_onepdm_uhf (struct RHO_Params rho_params)
 
void x_xi1_rohf (void)
 
void x_xi_check (char *term_lbl)
 
void x_xi1_connected (void)
 
void x_xi1_uhf (void)
 
void x_xi1_rhf (void)
 
void x_xi2_4_rohf (void)
 
void x_xi2_14 (void)
 
void x_xi2_rohf (void)
 
void x_xi2_uhf (void)
 
void x_xi2_rhf (void)
 
void x_xi2_4_rhf (void)
 
void x_xi2_4_uhf (void)
 

Variables

int nmo
 
int nso
 
int nao
 
double ** scf
 
double ** u
 
std::shared_ptr< Moleculemolecule
 
std::shared_ptr< BasisSetbasis
 
std::shared_ptr< Wavefunctionwfn
 
EXTERN struct MOInfo moinfo
 
EXTERN struct Frozen frozen
 
EXTERN struct Params params
 
EXTERN struct RHO_Paramsrho_params
 
EXTERN struct TD_Paramstd_params
 

Function Documentation

void psi::ccdensity::add_core_ROHF ( struct iwlbuf *  OutBuf)
void psi::ccdensity::add_core_UHF ( struct iwlbuf *  OutBuf)
void psi::ccdensity::add_core_UHF ( struct iwlbuf *  ,
struct iwlbuf *  ,
struct iwlbuf *   
)
void psi::ccdensity::add_ref ( struct iwlbuf *  OutBuf)
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::ael ( struct RHO_Params *  rho_params)
void psi::ccdensity::build_A ( void  )
void psi::ccdensity::build_A_RHF ( void  )
void psi::ccdensity::build_A_ROHF ( void  )
void psi::ccdensity::build_A_UHF ( void  )
void psi::ccdensity::build_X ( void  )

RHF

ROHF

UHF

void psi::ccdensity::build_Z ( void  )
void psi::ccdensity::build_Z_RHF ( void  )
void psi::ccdensity::build_Z_ROHF ( void  )
void psi::ccdensity::build_Z_UHF ( void  )
void psi::ccdensity::c_clean ( dpdfile2 *  CME,
dpdfile2 *  Cme,
dpdbuf4 *  CMNEF,
dpdbuf4 *  Cmnef,
dpdbuf4 *  CMnEf 
)
void psi::ccdensity::c_clean_CIJAB ( dpdbuf4 *  CMNEF)
void psi::ccdensity::c_cleanSS ( dpdfile2 *  CME,
dpdfile2 *  Cme 
)
void psi::ccdensity::cache_abcd_rhf ( int **  cachelist)
void psi::ccdensity::cache_abcd_uhf ( int **  cachelist)
void psi::ccdensity::cache_iabc_rhf ( int **  cachelist)
void psi::ccdensity::cache_iabc_uhf ( int **  cachelist)
void psi::ccdensity::cache_iajb_rhf ( int **  cachelist)
void psi::ccdensity::cache_iajb_uhf ( int **  cachelist)
void psi::ccdensity::cache_ijab_rhf ( int **  cachelist)
void psi::ccdensity::cache_ijab_uhf ( int **  cachelist)
void psi::ccdensity::cache_ijka_rhf ( int **  cachelist)
void psi::ccdensity::cache_ijka_uhf ( int **  cachelist)
void psi::ccdensity::cache_ijkl_rhf ( int **  cachelist)
void psi::ccdensity::cache_ijkl_uhf ( int **  cachelist)
void psi::ccdensity::cachedone_rhf ( int **  cachelist)
void psi::ccdensity::cachedone_uhf ( int **  cachelist)
int ** psi::ccdensity::cacheprep_rhf ( int  level,
int *  cachefiles 
)
int ** psi::ccdensity::cacheprep_uhf ( int  level,
int *  cachefiles 
)
PsiReturnType psi::ccdensity::ccdensity ( std::shared_ptr< Wavefunction >  ref_wfn,
Options &  options 
)

RHF or ROHF

UHF

RHF

ROHF

UHF

PsiReturnType psi::ccdensity::ccdensity ( SharedWavefunction  ,
Options  
)
void psi::ccdensity::classify ( int  p,
int  q,
int  r,
int  s,
double  value,
struct iwlbuf *  ABuf,
struct iwlbuf *  BBuf,
struct iwlbuf *  CBuf,
struct iwlbuf *  DBuf,
struct iwlbuf *  EBuf,
struct iwlbuf *  FBuf 
)
void psi::ccdensity::cleanup ( void  )

RHF or ROHF

UHF

RHF or ROHF

UHF

void psi::ccdensity::compute_delta ( double **  delta,
double  x,
double  y,
double  z 
)
void psi::ccdensity::deanti ( struct RHO_Params  rho_params)
void psi::ccdensity::deanti_RHF ( struct RHO_Params  rho_params)
void psi::ccdensity::deanti_ROHF ( struct RHO_Params  rho_params)
void psi::ccdensity::deanti_UHF ( struct RHO_Params  rho_params)
void psi::ccdensity::densgrid_RHF ( std::shared_ptr< Wavefunction >  wfn,
Options &  options 
)
void psi::ccdensity::distribute ( void  )
void psi::ccdensity::dump_RHF ( struct iwlbuf *  OutBuf,
struct RHO_Params  rho_params 
)
void psi::ccdensity::dump_ROHF ( struct iwlbuf *  OutBuf,
struct RHO_Params  rho_params 
)
void psi::ccdensity::dump_UHF ( struct iwlbuf *  AA,
struct iwlbuf *  BB,
struct iwlbuf *  AB,
struct RHO_Params  rho_params 
)
void psi::ccdensity::energy ( struct RHO_Params  rho_params)
void psi::ccdensity::energy_RHF ( struct RHO_Params  rho_params)
void psi::ccdensity::energy_ROHF ( struct RHO_Params  rho_params)
void psi::ccdensity::energy_UHF ( struct RHO_Params  rho_params)
void psi::ccdensity::ex_oscillator_strength ( SharedWavefunction  wfn,
struct TD_Params *  S,
struct TD_Params *  U,
struct XTD_Params *  xtd_data 
)
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_sort_td_rohf ( char  hand,
int  Tirrep 
)
void psi::ccdensity::ex_sort_td_uhf ( char  hand,
int  Tirrep 
)
void psi::ccdensity::ex_td_cleanup ( void  )
void psi::ccdensity::ex_td_print ( std::vector< struct XTD_Params >  xtd_list)
void psi::ccdensity::ex_td_setup ( struct TD_Params  S,
struct TD_Params  U 
)

RHF/ROHF

UHF

RHF/ROHF

UHF

RHF/ROHF

UHF

RHF/ROHF

UHF

void psi::ccdensity::ex_tdensity ( char  hand,
struct TD_Params  S,
struct TD_Params  U 
)
void psi::ccdensity::ex_tdensity_intermediates ( struct TD_Params  S,
struct TD_Params  U 
)
void psi::ccdensity::ex_tdensity_rohf ( struct TD_Params  S,
struct TD_Params  U 
)
void psi::ccdensity::ex_tdensity_uhf ( struct TD_Params  S,
struct TD_Params  U 
)
void psi::ccdensity::exit_io ( void  )
int psi::ccdensity::file_build ( dpdfile4 *  File,
int  inputfile,
double  tolerance,
int  perm_pr,
int  perm_qs,
int  perm_prqs,
int  keep 
)
void psi::ccdensity::fold ( struct RHO_Params  rho_params)
void psi::ccdensity::fold_RHF ( struct RHO_Params  rho_params)
void psi::ccdensity::fold_ROHF ( struct RHO_Params  rho_params)
void psi::ccdensity::fold_UHF ( struct RHO_Params  rho_params)
void psi::ccdensity::G_build ( void  )

RHF/ROHF

UHF

RHF/ROHF

UHF

void psi::ccdensity::G_norm ( void  )
void psi::ccdensity::Gabcd ( void  )

RHF

RHF/ROHF

UHF

void psi::ccdensity::Gciab ( void  )

RHF

ROHF

UHF

void psi::ccdensity::get_frozen ( void  )
void psi::ccdensity::get_moinfo ( std::shared_ptr< Wavefunction >  wfn)

RHF or ROHF

UHF

RHF or ROHF

UHF

RHF or ROHF

UHF

RHF or ROHF

UHF

void psi::ccdensity::get_params ( Options &  options)
void psi::ccdensity::get_rho_params ( Options &  options)
void psi::ccdensity::get_td_params ( Options &  options)
void psi::ccdensity::Gibja ( void  )

RHF/ROHF

UHF

void psi::ccdensity::Gijab ( void  )
void psi::ccdensity::Gijab_RHF ( void  )
void psi::ccdensity::Gijab_ROHF ( void  )
void psi::ccdensity::Gijab_UHF ( void  )
void psi::ccdensity::Gijka ( void  )

RHF

ROHF

UHF

void psi::ccdensity::Gijkl ( void  )

RHF

ROHF

UHF

void psi::ccdensity::Iab ( struct RHO_Params  rho_params)

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

void psi::ccdensity::Iai ( struct RHO_Params  rho_params)

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

void psi::ccdensity::idx_error ( const char *  message,
int  p,
int  q,
int  r,
int  s,
int  pq,
int  rs,
int  pq_sym,
int  rs_sym,
std::string  out 
)
void psi::ccdensity::idx_permute ( dpdfile4 *  File,
struct iwlbuf *  OutBuf,
int **  bucket_map,
int  p,
int  q,
int  r,
int  s,
int  perm_pr,
int  perm_qs,
int  perm_prqs,
double  value,
std::string  out 
)
void psi::ccdensity::Iia ( struct RHO_Params  rho_params)

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

void psi::ccdensity::Iij ( struct RHO_Params  rho_params)

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

void psi::ccdensity::init_io ( void  )
void psi::ccdensity::kinetic ( std::shared_ptr< Wavefunction >  wfn)
void psi::ccdensity::lag ( struct RHO_Params  rho_params)

RHF

ROHF

UHF

ROHF

RHF

ROHF

UHF

ROHF

void psi::ccdensity::ltdensity_intermediates ( struct TD_Params  S)
void psi::ccdensity::ltdensity_rohf ( struct TD_Params  S)
void psi::ccdensity::ltdensity_uhf ( struct TD_Params  S)
double psi::ccdensity::norm_C ( dpdfile2 *  CME,
dpdfile2 *  Cme,
dpdbuf4 *  CMNEF,
dpdbuf4 *  Cmnef,
dpdbuf4 *  CMnEf 
)
double psi::ccdensity::norm_C1 ( dpdfile2 *  CME,
dpdfile2 *  Cme 
)
double psi::ccdensity::norm_C1_rhf ( dpdfile2 *  CME)
double psi::ccdensity::norm_C_rhf ( dpdfile2 *  CME,
dpdbuf4 *  CMnEf,
dpdbuf4 *  CMnfE 
)
void psi::ccdensity::onepdm ( struct RHO_Params  rho_params)

RHF/ROHF

UHF

RHF/ROHF

UHF

void psi::ccdensity::oscillator_strength ( SharedWavefunction  wfn,
struct TD_Params *  S 
)
void psi::ccdensity::oscillator_strength ( std::shared_ptr< Wavefunction >  wfn,
struct TD_Params *  S 
)
void psi::ccdensity::probable ( void  )
void psi::ccdensity::relax_D ( struct RHO_Params  rho_params)
void psi::ccdensity::relax_I ( void  )
void psi::ccdensity::relax_I_RHF ( void  )
void psi::ccdensity::relax_I_ROHF ( void  )
void psi::ccdensity::relax_I_UHF ( void  )
void psi::ccdensity::resort_gamma ( void  )
void psi::ccdensity::resort_tei ( void  )
void psi::ccdensity::rotational_strength ( MintsHelper &  mints,
struct TD_Params *  S 
)
void psi::ccdensity::rtdensity ( struct TD_Params  S)

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void psi::ccdensity::scm_C ( dpdfile2 *  CME,
dpdfile2 *  Cme,
dpdbuf4 *  CMNEF,
dpdbuf4 *  Cmnef,
dpdbuf4 *  CMnEf,
double  a 
)
void psi::ccdensity::scm_C1 ( dpdfile2 *  CME,
dpdfile2 *  Cme,
double  a 
)
void psi::ccdensity::scm_C2 ( dpdbuf4 *  CMNEF,
dpdbuf4 *  Cmnef,
dpdbuf4 *  CMnEf,
double  a 
)
void psi::ccdensity::setup_LR ( struct RHO_Params  rho_params)

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void psi::ccdensity::sort_ltd_rohf ( struct TD_Params  S)
void psi::ccdensity::sort_ltd_uhf ( struct TD_Params  S)
void psi::ccdensity::sort_rtd_rohf ( struct TD_Params  S)
void psi::ccdensity::sort_rtd_uhf ( struct TD_Params  S)
void psi::ccdensity::sortI ( void  )
void psi::ccdensity::sortI_RHF ( void  )
void psi::ccdensity::sortI_ROHF ( void  )
void psi::ccdensity::sortI_UHF ( void  )
void psi::ccdensity::sortone ( struct RHO_Params  rho_params)
void psi::ccdensity::sortone_RHF ( struct RHO_Params  rho_params)
void psi::ccdensity::sortone_ROHF ( struct RHO_Params  rho_params)
void psi::ccdensity::sortone_UHF ( struct RHO_Params  rho_params)
void psi::ccdensity::td_cleanup ( void  )
void psi::ccdensity::td_print ( void  )
void psi::ccdensity::td_setup ( struct TD_Params  S)

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void psi::ccdensity::tdensity ( struct TD_Params  S)
void psi::ccdensity::title ( void  )
void psi::ccdensity::transdip ( MintsHelper &  mints)
void psi::ccdensity::transL ( MintsHelper &  mints,
double  sign 
)
void psi::ccdensity::transp ( MintsHelper &  mints,
double  sign 
)
void psi::ccdensity::twopdm ( void  )
void psi::ccdensity::V_build ( void  )

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void psi::ccdensity::V_build_x ( void  )

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void psi::ccdensity::V_cc2 ( void  )

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void psi::ccdensity::x_Gabcd ( void  )
void psi::ccdensity::x_Gciab ( void  )
void psi::ccdensity::x_Gciab_6 ( void  )
void psi::ccdensity::x_Gciab_7 ( void  )
void psi::ccdensity::x_Gciab_8_rohf ( void  )
void psi::ccdensity::x_Gciab_8_uhf ( void  )
void psi::ccdensity::x_Gciab_rohf ( void  )
void psi::ccdensity::x_Gciab_uhf ( void  )
void psi::ccdensity::x_Gibja ( void  )
void psi::ccdensity::x_Gibja_rohf ( void  )
void psi::ccdensity::x_Gibja_uhf ( void  )
void psi::ccdensity::x_Gijab ( void  )
void psi::ccdensity::x_Gijab_rohf ( void  )
void psi::ccdensity::x_Gijab_rohf_2 ( void  )
void psi::ccdensity::x_Gijab_rohf_3 ( void  )
void psi::ccdensity::x_Gijab_uhf ( void  )
void psi::ccdensity::x_Gijab_uhf_2 ( void  )
void psi::ccdensity::x_Gijab_uhf_3 ( void  )
void psi::ccdensity::x_Gijka ( void  )
void psi::ccdensity::x_Gijka_6_rohf ( void  )
void psi::ccdensity::x_Gijka_6_uhf ( void  )
void psi::ccdensity::x_Gijka_7_rohf ( void  )
void psi::ccdensity::x_Gijka_7_uhf ( void  )
void psi::ccdensity::x_Gijka_8_rohf ( void  )
void psi::ccdensity::x_Gijka_8_uhf ( void  )
void psi::ccdensity::x_Gijka_rohf ( void  )
void psi::ccdensity::x_Gijka_uhf ( void  )
void psi::ccdensity::x_Gijkl ( void  )
void psi::ccdensity::x_oe_intermediates ( struct RHO_Params  rho_params)
void psi::ccdensity::x_oe_intermediates_rhf ( struct RHO_Params  rho_params)
void psi::ccdensity::x_onepdm ( struct RHO_Params  rho_params)
void psi::ccdensity::x_onepdm_rohf ( struct RHO_Params  rho_params)
void psi::ccdensity::x_onepdm_uhf ( struct RHO_Params  rho_params)
void psi::ccdensity::x_te_intermediates ( void  )

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void psi::ccdensity::x_te_intermediates_rhf ( void  )

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void psi::ccdensity::x_xi1 ( void  )
void psi::ccdensity::x_xi1_connected ( void  )
void psi::ccdensity::x_xi1_rhf ( void  )
void psi::ccdensity::x_xi1_rohf ( void  )
void psi::ccdensity::x_xi1_uhf ( void  )
void psi::ccdensity::x_xi2 ( void  )
void psi::ccdensity::x_xi2_14 ( void  )
void psi::ccdensity::x_xi2_4_rhf ( void  )
void psi::ccdensity::x_xi2_4_rohf ( void  )
void psi::ccdensity::x_xi2_4_uhf ( void  )
void psi::ccdensity::x_xi2_rhf ( void  )
void psi::ccdensity::x_xi2_rohf ( void  )
void psi::ccdensity::x_xi2_uhf ( void  )
void psi::ccdensity::x_xi_check ( char *  term_lbl)
void psi::ccdensity::x_xi_intermediates ( void  )
void psi::ccdensity::x_xi_oe_intermediates ( void  )
void psi::ccdensity::x_xi_zero ( void  )
void psi::ccdensity::zero_onepdm ( struct RHO_Params  rho_params)
void psi::ccdensity::zero_twopdm ( void  )

Variable Documentation

std::shared_ptr<BasisSet> psi::ccdensity::basis
EXTERN struct Frozen psi::ccdensity::frozen
EXTERN struct MOInfo psi::ccdensity::moinfo
std::shared_ptr<Molecule> psi::ccdensity::molecule
int psi::ccdensity::nao
int psi::ccdensity::nmo
int psi::ccdensity::nso
EXTERN struct Params psi::ccdensity::params
EXTERN struct RHO_Params* psi::ccdensity::rho_params
double** psi::ccdensity::scf
EXTERN struct TD_Params* psi::ccdensity::td_params
double ** psi::ccdensity::u
std::shared_ptr<Wavefunction> psi::ccdensity::wfn