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

Classes

class  R1_amp
 
class  R2_amp
 
struct  Local
 
struct  onestack
 
struct  MOInfo
 
struct  Params
 
struct  Eom_params
 

Functions

PsiReturnType cceom (SharedWavefunction, Options &)
 
void get_largest_R1_amps (dpdfile2 *R1, int namps, vector< R1_amp > &R1s)
 
void get_largest_R2_amps (dpdbuf4 *R2, int namps, vector< R2_amp > &R2_stack)
 
void amp_write_RHF (dpdfile2 *RIA, dpdbuf4 *RIjAb, int namps)
 
void amp_write_UHF (dpdfile2 *RIA, dpdfile2 *Ria, dpdbuf4 *RIJAB, dpdbuf4 *Rijab, dpdbuf4 *RIjAb, int namps)
 
void amp_write_ROHF (dpdfile2 *RIA, dpdfile2 *Ria, dpdbuf4 *RIJAB, dpdbuf4 *Rijab, dpdbuf4 *RIjAb, int namps)
 
void c_clean (dpdfile2 *CME, dpdfile2 *Cme, dpdbuf4 *CMNEF, dpdbuf4 *Cmnef, dpdbuf4 *CMnEf)
 
void c_cleanSS (dpdfile2 *CME, dpdfile2 *Cme)
 
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 cc2_hbar_extra (void)
 
void cc2_sigmaSS (int i, int C_irr)
 
void cc2_sigma (int i, int C_irr)
 
void HC1_F (int i, int C_irr)
 
void HC1_Wamef (int i, int C_irr)
 
void HC1_Wmnie (int i, int C_irr)
 
void HC1_Wmnij (int i, int C_irr)
 
void HC1_Wmbij (int i, int C_irr)
 
void HC1_Wmbej (int i, int C_irr)
 
void HC1_Wabei (int i, int C_irr)
 
void purge_HC1 (int C_irr)
 
void purge_Wmnie (int C_irr)
 
void purge_Wmbij (int C_irr)
 
void purge_Wabei (int C_irr)
 
void cc3_HC1 (int i, int C_irr)
 
void HC1ET1_Wmbij (int i, int C_irr)
 
void HC1ET1_Wabei (int i, int C_irr)
 
void HC1ET1_Wmbij_rhf (int i, int C_irr)
 
void HC1ET1_Wabei_rhf (int i, int C_irr)
 
void cc3_HC1ET1 (int i, int C_irr)
 
void init_io (void)
 
void get_moinfo (std::shared_ptr< Wavefunction >)
 
void cleanup (void)
 
void exit_io (void)
 
void diag (void)
 
void get_params (Options &)
 
void get_eom_params (std::shared_ptr< Wavefunction >, Options &)
 
void form_dpd_dp (void)
 
void sort_amps (void)
 
void hbar_norms (void)
 
void local_init (void)
 
void local_done (void)
 
PsiReturnType cceom (std::shared_ptr< Wavefunction > ref_wfn, Options &options)
 
double norm_C (dpdfile2 *CME, dpdfile2 *Cme, dpdbuf4 *CMNEF, dpdbuf4 *Cmnef, dpdbuf4 *CMnEf)
 
double norm_C_full (double C0, dpdfile2 *CME, dpdfile2 *Cme, dpdbuf4 *CMNEF, dpdbuf4 *Cmnef, dpdbuf4 *CMnEf)
 
double norm_C_rhf (dpdfile2 *CME, dpdbuf4 *CMnEf, dpdbuf4 *CMnfE)
 
double norm_C_rhf_full (double C0, dpdfile2 *CME, dpdbuf4 *CMnEf, dpdbuf4 *CMnfE)
 
void check_sum (const char *term_lbl, int index, int irrep)
 
void dgeev_eom (int L, double **G, double *lambda, double **alpha)
 
void test_dpd ()
 
void rzero (int C_irr, int *converged)
 
void rzero_rhf (int C_irr, int *converged)
 
void init_S1 (int index, int irrep)
 
void init_S2 (int index, int irrep)
 
void init_C1 (int i, int C_irr)
 
void init_C0 (int i)
 
void init_S0 (int i)
 
void init_C2 (int index, int irrep)
 
void write_Rs (int C_irr, double *energies, int *converged)
 
void scm_C1 (dpdfile2 *CME, dpdfile2 *Cme, double a)
 
void scm_C1_full (double C0, dpdfile2 *CME, dpdfile2 *Cme, double a)
 
void scm_C (dpdfile2 *CME, dpdfile2 *Cme, dpdbuf4 *CMNEF, dpdbuf4 *Cmnef, dpdbuf4 *CMnEf, double a)
 
void scm_C_full (double C0, dpdfile2 *CME, dpdfile2 *Cme, dpdbuf4 *CMNEF, dpdbuf4 *Cmnef, dpdbuf4 *CMnEf, double a)
 
void scm_C2 (dpdbuf4 *CMNEF, dpdbuf4 *Cmnef, dpdbuf4 *CMnEf, double a)
 
void restart (double **alpha, int L, int num, int irrep, int ortho, double **alpha_old, int L_old, int use_alpha_old)
 
void precondition (dpdfile2 *RIA, dpdfile2 *Ria, dpdbuf4 *RIJAB, dpdbuf4 *Rijab, dpdbuf4 *RIjAb, double eval)
 
void precondition_RHF (dpdfile2 *RIA, dpdbuf4 *RIjAb, double eval)
 
void form_diagonal (int irrep)
 
void schmidt_add (dpdfile2 *RIA, dpdfile2 *Ria, dpdbuf4 *RIJAB, dpdbuf4 *Rijab, dpdbuf4 *RIjAb, int *numCs, int irrep)
 
void schmidt_add_RHF (dpdfile2 *RIA, dpdbuf4 *RIjAb, int *numCs, int irrep)
 
void sigmaSS (int index, int irrep)
 
void sigmaSD (int index, int irrep)
 
void sigmaDS (int index, int irrep)
 
void sigmaDD (int index, int irrep)
 
void sigma00 (int index, int irrep)
 
void sigma0S (int index, int irrep)
 
void sigma0D (int index, int irrep)
 
void sigmaS0 (int index, int irrep)
 
void sigmaSS_full (int index, int irrep)
 
void sigmaD0 (int index, int irrep)
 
void sigmaDS_full (int index, int irrep)
 
void sigmaDD_full (int index, int irrep)
 
void sigmaCC3 (int i, int C_irr, double omega)
 
void diagSS (int irrep)
 
void hbar_extra (void)
 
void sort_C (int index, int irrep)
 
double local_G1_dot (dpdfile2 *, dpdfile2 *)
 
double local_G2_dot (dpdbuf4 *, dpdbuf4 *)
 
void local_filter_T1_nodenom (dpdfile2 *)
 
void local_filter_T2_nodenom (dpdbuf4 *)
 
void local_guess (void)
 
void read_guess (int)
 
void read_guess_init (void)
 
double norm_C1_rhf (dpdfile2 *C1A)
 
void norm_HC1 (int i, int C_irr)
 
void restart_with_root (int i, int C_irr)
 
void save_C_ccsd (int i, int C_irr)
 
int follow_root (int L, double **alpha, int C_irr)
 
void overlap (int C_irr, int current)
 
void overlap_stash (int C_irr)
 
void precondition_SS (dpdfile2 *RIA, dpdfile2 *Ria, double eval)
 
void schmidt_add_SS (dpdfile2 *RIA, dpdfile2 *Ria, int C_irr, int *numCs)
 
void precondition_SS_RHF (dpdfile2 *RIA, double eval)
 
void schmidt_add_SS_RHF (dpdfile2 *RIA, int C_irr, int *numCs)
 
void restart_SS (double **alpha, int L, int num, int C_irr)
 
double norm_C1 (dpdfile2 *C1A, dpdfile2 *C1B)
 
void FDD (int i, int C_irr)
 
void FSD (int i, int C_irr)
 
void get_eom_params (SharedWavefunction ref_wfn, Options &options)
 
EXTERN void check_sum (char *term_lbl, int index, int irrep)
 
void local_filter_T1 (dpdfile2 *T1)
 
void local_filter_T2 (dpdbuf4 *T2)
 
void stack_insert (struct onestack *stack, double value, int i, int a, int level, int stacklen)
 
double dot_C (dpdfile2 *CME, dpdfile2 *Cme, dpdbuf4 *CMNEF, dpdbuf4 *Cmnef, dpdbuf4 *CMnEf)
 
double dot_C_full (double C0, dpdfile2 *CME, dpdfile2 *Cme, dpdbuf4 *CMNEF, dpdbuf4 *Cmnef, dpdbuf4 *CMnEf)
 
double norm_C1_full (double C0, dpdfile2 *CME, dpdfile2 *Cme)
 
double norm_C1_rhf_full (double C0, dpdfile2 *CME)
 
void scm_C_full (double *C0, dpdfile2 *CME, dpdfile2 *Cme, dpdbuf4 *CMNEF, dpdbuf4 *Cmnef, dpdbuf4 *CMnEf, double a)
 
void scm_C1_full (double *C0, dpdfile2 *CME, dpdfile2 *Cme, double a)
 
void sigmaCC3_RHF_obsolete (int i, int C_irr, double omega)
 
void WabefDD (int i, int C_irr)
 
void WmnijDD (int i, int C_irr)
 
void WmbejDD (int i, int C_irr)
 
void WmnefDD (int i, int C_irr)
 
void WmaijDS (int i, int C_irr)
 
void WabejDS (int i, int C_irr)
 
void WbmfeDS (int i, int C_irr)
 
void WnmjeDS (int i, int C_irr)
 
void WamefSD (int i, int C_irr)
 
void WmnieSD (int i, int C_irr)
 

Variables

EXTERN struct MOInfo moinfo
 
EXTERN struct Params params
 
EXTERN struct Eom_params eom_params
 
EXTERN struct Local local
 
EXTERN int *** dpd_dp
 

Function Documentation

void psi::cceom::amp_write_RHF ( dpdfile2 *  RIA,
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::amp_write_UHF ( dpdfile2 *  RIA,
dpdfile2 *  Ria,
dpdbuf4 *  RIJAB,
dpdbuf4 *  Rijab,
dpdbuf4 *  RIjAb,
int  namps 
)
void psi::cceom::c_clean ( dpdfile2 *  CME,
dpdfile2 *  Cme,
dpdbuf4 *  CMNEF,
dpdbuf4 *  Cmnef,
dpdbuf4 *  CMnEf 
)
void psi::cceom::c_cleanSS ( dpdfile2 *  CME,
dpdfile2 *  Cme 
)
void psi::cceom::cache_abcd_rhf ( int **  cachelist)
void psi::cceom::cache_abcd_uhf ( int **  cachelist)
void psi::cceom::cache_iabc_rhf ( int **  cachelist)
void psi::cceom::cache_iabc_uhf ( int **  cachelist)
void psi::cceom::cache_iajb_rhf ( int **  cachelist)
void psi::cceom::cache_iajb_uhf ( int **  cachelist)
void psi::cceom::cache_ijab_rhf ( int **  cachelist)
void psi::cceom::cache_ijab_uhf ( int **  cachelist)
void psi::cceom::cache_ijka_rhf ( int **  cachelist)
void psi::cceom::cache_ijka_uhf ( int **  cachelist)
void psi::cceom::cache_ijkl_rhf ( int **  cachelist)
void psi::cceom::cache_ijkl_uhf ( int **  cachelist)
int ** psi::cceom::cacheprep_rhf ( int  level,
int *  cachefiles 
)
int ** psi::cceom::cacheprep_uhf ( int  level,
int *  cachefiles 
)
void psi::cceom::cc2_hbar_extra ( void  )

RHF

void psi::cceom::cc2_sigma ( int  i,
int  C_irr 
)
void psi::cceom::cc2_sigmaSS ( int  i,
int  C_irr 
)
void psi::cceom::cc3_HC1 ( int  i,
int  C_irr 
)
void psi::cceom::cc3_HC1ET1 ( int  i,
int  C_irr 
)
PsiReturnType psi::cceom::cceom ( std::shared_ptr< Wavefunction >  ref_wfn,
Options &  options 
)
PsiReturnType psi::cceom::cceom ( SharedWavefunction  ,
Options  
)
EXTERN void psi::cceom::check_sum ( char *  term_lbl,
int  index,
int  irrep 
)
void psi::cceom::check_sum ( const char *  term_lbl,
int  index,
int  irrep 
)
void psi::cceom::cleanup ( void  )
void psi::cceom::dgeev_eom ( int  L,
double **  G,
double *  lambda,
double **  alpha 
)
void psi::cceom::diag ( void  )
void psi::cceom::diagSS ( int  irrep)
double psi::cceom::dot_C ( dpdfile2 *  CME,
dpdfile2 *  Cme,
dpdbuf4 *  CMNEF,
dpdbuf4 *  Cmnef,
dpdbuf4 *  CMnEf 
)
double psi::cceom::dot_C_full ( double  C0,
dpdfile2 *  CME,
dpdfile2 *  Cme,
dpdbuf4 *  CMNEF,
dpdbuf4 *  Cmnef,
dpdbuf4 *  CMnEf 
)
void psi::cceom::exit_io ( void  )
void psi::cceom::FDD ( int  i,
int  C_irr 
)
int psi::cceom::follow_root ( int  L,
double **  alpha,
int  C_irr 
)
void psi::cceom::form_diagonal ( int  irrep)

RHF

RHF

void psi::cceom::form_dpd_dp ( void  )
void psi::cceom::FSD ( int  i,
int  C_irr 
)
void psi::cceom::get_eom_params ( std::shared_ptr< Wavefunction >  ,
Options &   
)
void psi::cceom::get_eom_params ( SharedWavefunction  ref_wfn,
Options &  options 
)
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::get_moinfo ( std::shared_ptr< Wavefunction >  wfn)

RHF or ROHF

UHF

RHF/ROHF

UHF

RHF or ROHF

UHF

RHF/ROHF

UHF

void psi::cceom::get_params ( Options &  options)
void psi::cceom::hbar_extra ( void  )
void psi::cceom::hbar_norms ( void  )
void psi::cceom::HC1_F ( int  i,
int  C_irr 
)

ROHF

RHF or ROHF

UHF

ROHF

RHF or ROHF

UHF

void psi::cceom::HC1_Wabei ( int  i,
int  C_irr 
)

RHF

-CMA <MI||EB> + CMB <MI||EA>

-Cma <mi||eb> + Cmb <mi||ea>

-CMA <Mi||Eb> - Cmb <mA||iE>

Z(Ie,Ba) –> W'(aB,eI)

UHF term 2

-Cma <mi||eb> + Cmb <mi||ea>

-CMA <Mi||Eb> - Cmb <mA|iE>

RHF

-CMA <MI||EB> + CMB <MI||EA>

-Cma <mi||eb> + Cmb <mi||ea>

-CMA <Mi||Eb> - Cmb <mA||iE>

Z(Ie,Ba) –> W'(aB,eI)

UHF term 2

-Cma <mi||eb> + Cmb <mi||ea>

-CMA <Mi||Eb> - Cmb <mA|iE>

void psi::cceom::HC1_Wamef ( int  i,
int  C_irr 
)

RHF

ROHF

ROHF

UHF

UHF

RHF

ROHF

ROHF

UHF

UHF

void psi::cceom::HC1_Wmbej ( int  i,
int  C_irr 
)

RHF

ROHF

ROHF

UHF

RHF

ROHF

ROHF

UHF

void psi::cceom::HC1_Wmbij ( int  i,
int  C_irr 
)

RHF

  • C_n^b <Mn|Ij> -> W(Mb,Ij)

ROHF

  • C_N^B <MN||IJ> –> W(MB,IJ)
  • C_n^b <mn||ij>
  • C_n^b <Mn|Ij>
  • C_N^B <mN|iJ>
  • P(IJ) C_J^E <MB||IE> -> WMBIJ
  • P(ij) C_j^e ( <mb||ie> ) -> WMBIJ

C_J^E <mB||iE> = Cje <mB|iE>

-C_i^e <mB||Je> = +Cie <mB|eJ> = +Cie <mJ|eB>

UHF

  • C_N^B W_MNIJ –> W(MB,IJ)
  • C_n^b W_mnij
  • C_n^b W_MnIj
  • C_N^B W_mNiJ
  • P(IJ) C_J^E <MB||IE> -> WMBIJ
  • P(ij) C_j^e ( <mb||ie> ) -> WMBIJ

C_J^E <mB||iE> = C^J_E <mB|iE>

-C_i^e <mB||Je> = +Cie <mB|eJ> = +Cie <mJ|eB>

do final sort to (Ij,Mb)

RHF

  • C_n^b <Mn|Ij> -> W(Mb,Ij)

ROHF

  • C_N^B <MN||IJ> –> W(MB,IJ)
  • C_n^b <mn||ij>
  • C_n^b <Mn|Ij>
  • C_N^B <mN|iJ>
  • P(IJ) C_J^E <MB||IE> -> WMBIJ
  • P(ij) C_j^e ( <mb||ie> ) -> WMBIJ

C_J^E <mB||iE> = Cje <mB|iE>

-C_i^e <mB||Je> = +Cie <mB|eJ> = +Cie <mJ|eB>

UHF

  • C_N^B W_MNIJ –> W(MB,IJ)
  • C_n^b W_mnij
  • C_n^b W_MnIj
  • C_N^B W_mNiJ
  • P(IJ) C_J^E <MB||IE> -> WMBIJ
  • P(ij) C_j^e ( <mb||ie> ) -> WMBIJ

C_J^E <mB||iE> = C^J_E <mB|iE>

-C_i^e <mB||Je> = +Cie <mB|eJ> = +Cie <mJ|eB>

do final sort to (Ij,Mb)

void psi::cceom::HC1_Wmnie ( int  i,
int  C_irr 
)

RHF

ROHF

UHF

RHF

ROHF

UHF

void psi::cceom::HC1_Wmnij ( int  i,
int  C_irr 
)

RHF

HC1_Wmnij(): Wmnij = + P(ij) Cje <mn||ie>

ROHF

HC1_Wmnij(): Wmnij = + P(ij) Cje <mn||ie>

HC1_Wmnij(): Wmnij = + P(ij) Cje <mn||ie>

RHF

HC1_Wmnij(): Wmnij = + P(ij) Cje <mn||ie>

ROHF

HC1_Wmnij(): Wmnij = + P(ij) Cje <mn||ie>

HC1_Wmnij(): Wmnij = + P(ij) Cje <mn||ie>

void psi::cceom::HC1ET1_Wabei ( int  i,
int  C_irr 
)

ROHF

UHF

term III

H( A>B,EI) <— -P(A/B)( <AM||EF>*C[I][F]*t1[M][B] )

H(a>b,ei) <— -P(a/b)( <am||ef>*C[i][f]*t1[m][b] )

H(Ab,Ei) <— -<Am|Ef>*C[i][f]*t1[m][b]

Ht(Ab,Ei) <— -<Mb|Ef>*C[i][f]*t1[M][A]

Ht(aB,eI) <— -<aM|eF>*C[I][F]*t1[M][B]

Ht(aB,eI) <— -C[I][F] * <mB|eF> * t1[m][a]

term 6

Ht(A>B,EI) <— 0.5 * P(A/B) <MN||EF> * t1[M][A]*C[I][F]*t1[N][B]

W(a>b,ei) <— 0.5 * P(a/b) <nm||ef> * t1[m][b]*C[i][f]*t1[n][a]

W(Ab,Ei) <— <Nm|Ef> * t1[m][b]*C[i][f]*t1[N][A]

W(aB,eI) <— <nM|eF> * t1[M][B]*C[I][F]*t1[n][a]

ROHF

UHF

term III

H( A>B,EI) <— -P(A/B)( <AM||EF>*C[I][F]*t1[M][B] )

H(a>b,ei) <— -P(a/b)( <am||ef>*C[i][f]*t1[m][b] )

H(Ab,Ei) <— -<Am|Ef>*C[i][f]*t1[m][b]

Ht(Ab,Ei) <— -<Mb|Ef>*C[i][f]*t1[M][A]

Ht(aB,eI) <— -<aM|eF>*C[I][F]*t1[M][B]

Ht(aB,eI) <— -C[I][F] * <mB|eF> * t1[m][a]

term 6

Ht(A>B,EI) <— 0.5 * P(A/B) <MN||EF> * t1[M][A]*C[I][F]*t1[N][B]

W(a>b,ei) <— 0.5 * P(a/b) <nm||ef> * t1[m][b]*C[i][f]*t1[n][a]

W(Ab,Ei) <— <Nm|Ef> * t1[m][b]*C[i][f]*t1[N][A]

W(aB,eI) <— <nM|eF> * t1[M][B]*C[I][F]*t1[n][a]

void psi::cceom::HC1ET1_Wabei_rhf ( int  i,
int  C_irr 
)

H(Ab,Ei) <— -<Am|Ef>*C[i][f]*t1[m][b]

Ht(Ab,Ei) <— -<Mb|Ef>*C[i][f]*t1[M][A]

W(Ab,Ei) <— <Nm|Ef> * t1[m][b]*C[i][f]*t1[N][A]

H(Ab,Ei) <— -<Am|Ef>*C[i][f]*t1[m][b]

Ht(Ab,Ei) <— -<Mb|Ef>*C[i][f]*t1[M][A]

W(Ab,Ei) <— <Nm|Ef> * t1[m][b]*C[i][f]*t1[N][A]

void psi::cceom::HC1ET1_Wmbij ( int  i,
int  C_irr 
)

ROHF

UHF

ROHF

UHF

void psi::cceom::HC1ET1_Wmbij_rhf ( int  i,
int  C_irr 
)
void psi::cceom::init_C0 ( int  i)
void psi::cceom::init_C1 ( int  i,
int  C_irr 
)
void psi::cceom::init_C2 ( int  index,
int  irrep 
)
void psi::cceom::init_io ( void  )
void psi::cceom::init_S0 ( int  i)
void psi::cceom::init_S1 ( int  index,
int  irrep 
)
void psi::cceom::init_S2 ( int  index,
int  irrep 
)
void psi::cceom::local_done ( void  )
void psi::cceom::local_filter_T1 ( dpdfile2 *  T1)
void psi::cceom::local_filter_T1_nodenom ( dpdfile2 *  )
void psi::cceom::local_filter_T2 ( dpdbuf4 *  T2)
void psi::cceom::local_filter_T2_nodenom ( dpdbuf4 *  )
double psi::cceom::local_G1_dot ( dpdfile2 *  ,
dpdfile2 *   
)
double psi::cceom::local_G2_dot ( dpdbuf4 *  ,
dpdbuf4 *   
)
void psi::cceom::local_guess ( void  )
void psi::cceom::local_init ( void  )

local_init(): Set up parameters of local excitation domains.

The orbital domains constructed here are based on those described in Broughton and Pulay, J. Comp. Chem. 14, 736-740 (1993). The localization of the occupied orbitals is done elsewhere (see the program "local"). Pair domains are defined as the union of pairs of single occupied orbital domains. "Weak pairs", which are defined as pair domains whose individual occupied orbital domains have no atoms in common, are identified (cf. int *weak_pairs).

TDC, Jan-June 2002

double psi::cceom::norm_C ( dpdfile2 *  CME,
dpdfile2 *  Cme,
dpdbuf4 *  CMNEF,
dpdbuf4 *  Cmnef,
dpdbuf4 *  CMnEf 
)
double psi::cceom::norm_C1 ( dpdfile2 *  C1A,
dpdfile2 *  C1B 
)
double psi::cceom::norm_C1_full ( double  C0,
dpdfile2 *  CME,
dpdfile2 *  Cme 
)
double psi::cceom::norm_C1_rhf ( dpdfile2 *  C1A)
double psi::cceom::norm_C1_rhf_full ( double  C0,
dpdfile2 *  CME 
)
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::norm_HC1 ( int  i,
int  C_irr 
)

FME

WAMEF

WMNIE

WMNIJ

WMBIJ

WMBEJ

WABEI

FME

Fme

WAMEF

Wamef

WAmEf

WaMeF

WMNIE

WMNIJ

WMBIJ

WMBEJ

WABEI

FME

Fme

WAMEF

Wamef

WAmEf

WaMeF

WMNIE

WMNIJ

WMBIJ

WMBEJ

WABEI

FME

WAMEF

WMNIE

WMNIJ

WMBIJ

WMBEJ

WABEI

FME

Fme

WAMEF

Wamef

WAmEf

WaMeF

WMNIE

WMNIJ

WMBIJ

WMBEJ

WABEI

FME

Fme

WAMEF

Wamef

WAmEf

WaMeF

WMNIE

WMNIJ

WMBIJ

WMBEJ

WABEI

int psi::cceom::overlap ( int  C_irr,
int  current 
)
void psi::cceom::overlap_stash ( int  C_irr)
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::precondition_SS ( dpdfile2 *  RIA,
dpdfile2 *  Ria,
double  eval 
)
void psi::cceom::precondition_SS_RHF ( dpdfile2 *  RIA,
double  eval 
)
void psi::cceom::purge_HC1 ( int  C_irr)
void psi::cceom::purge_Wabei ( int  C_irr)
void psi::cceom::purge_Wmbij ( int  C_irr)
void psi::cceom::purge_Wmnie ( int  C_irr)
void psi::cceom::read_guess ( int  C_irr)
void psi::cceom::read_guess_init ( void  )
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::restart_SS ( double **  alpha,
int  L,
int  num,
int  C_irr 
)
void psi::cceom::restart_with_root ( int  i,
int  C_irr 
)
void psi::cceom::rzero ( int  C_irr,
int *  converged 
)
void psi::cceom::rzero_rhf ( int  C_irr,
int *  converged 
)
void psi::cceom::save_C_ccsd ( int  i,
int  C_irr 
)
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::schmidt_add_SS ( dpdfile2 *  RIA,
dpdfile2 *  Ria,
int  C_irr,
int *  numCs 
)
void psi::cceom::schmidt_add_SS_RHF ( dpdfile2 *  RIA,
int  C_irr,
int *  numCs 
)
void psi::cceom::scm_C ( dpdfile2 *  CME,
dpdfile2 *  Cme,
dpdbuf4 *  CMNEF,
dpdbuf4 *  Cmnef,
dpdbuf4 *  CMnEf,
double  a 
)
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_C1_full ( double *  C0,
dpdfile2 *  CME,
dpdfile2 *  Cme,
double  a 
)
void psi::cceom::scm_C2 ( 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_C_full ( double *  C0,
dpdfile2 *  CME,
dpdfile2 *  Cme,
dpdbuf4 *  CMNEF,
dpdbuf4 *  Cmnef,
dpdbuf4 *  CMnEf,
double  a 
)
void psi::cceom::sigma00 ( int  index,
int  irrep 
)
void psi::cceom::sigma0D ( int  index,
int  irrep 
)
void psi::cceom::sigma0S ( int  index,
int  irrep 
)
void psi::cceom::sigmaCC3 ( int  i,
int  C_irr,
double  omega 
)
void psi::cceom::sigmaCC3_RHF_obsolete ( int  i,
int  C_irr,
double  omega 
)
void psi::cceom::sigmaD0 ( int  index,
int  irrep 
)
void psi::cceom::sigmaDD ( int  index,
int  irrep 
)
void psi::cceom::sigmaDD_full ( int  index,
int  irrep 
)
void psi::cceom::sigmaDS ( int  index,
int  irrep 
)
void psi::cceom::sigmaDS_full ( int  index,
int  irrep 
)
void psi::cceom::sigmaS0 ( int  index,
int  irrep 
)
void psi::cceom::sigmaSD ( int  index,
int  irrep 
)
void psi::cceom::sigmaSS ( int  index,
int  irrep 
)
void psi::cceom::sigmaSS_full ( int  index,
int  irrep 
)
void psi::cceom::sort_amps ( void  )
void psi::cceom::sort_C ( int  index,
int  irrep 
)
void psi::cceom::stack_insert ( struct onestack *  stack,
double  value,
int  i,
int  a,
int  level,
int  stacklen 
)
void psi::cceom::test_dpd ( )
void psi::cceom::WabefDD ( int  i,
int  C_irr 
)
void psi::cceom::WabejDS ( int  i,
int  C_irr 
)
void psi::cceom::WamefSD ( int  i,
int  C_irr 
)
void psi::cceom::WbmfeDS ( int  i,
int  C_irr 
)
void psi::cceom::WmaijDS ( int  i,
int  C_irr 
)
void psi::cceom::WmbejDD ( int  i,
int  C_irr 
)

RHF

RHF

void psi::cceom::WmnefDD ( int  i,
int  C_irr 
)
void psi::cceom::WmnieSD ( int  i,
int  C_irr 
)
void psi::cceom::WmnijDD ( int  i,
int  C_irr 
)
void psi::cceom::WnmjeDS ( int  i,
int  C_irr 
)
void psi::cceom::write_Rs ( int  C_irr,
double *  energies,
int *  converged 
)

Variable Documentation

EXTERN int*** psi::cceom::dpd_dp
EXTERN struct Eom_params psi::cceom::eom_params
EXTERN struct Local psi::cceom::local
EXTERN struct MOInfo psi::cceom::moinfo
EXTERN struct Params psi::cceom::params