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

Classes

class  CCLambdaWavefunction
 
struct  onestack
 
struct  twostack
 
struct  Local
 
struct  MOInfo
 
struct  Params
 
struct  L_Params
 

Functions

PsiReturnType cclambda (SharedWavefunction, Options &)
 
void halftrans (dpdbuf4 *Buf1, int dpdnum1, dpdbuf4 *Buf2, int dpdnum2, double ***C, int nirreps, int **mo_row, int **so_row, int *mospi, int *sospi, int type, double alpha, double beta)
 
void AO_contribute (int p, int q, int r, int s, double value, dpdbuf4 *tau1_AO, dpdbuf4 *tau2_AO, int anti)
 
void BL2_AO (int L_irr)
 
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 cachedone_uhf (int **cachelist)
 
void cachedone_rhf (int **cachelist)
 
void cc2_faeL2 (int L_irr)
 
void cc2_fmiL2 (int L_irr)
 
void cc2_Gai_build (int L_irr)
 
void cc2_hbar_extra (void)
 
void local_filter_T1 (dpdfile2 *T1)
 
void cc2_L1_build (struct L_Params L_params)
 
void DL2 (struct L_Params L_params)
 
void WijmnL2 (int L_irr)
 
void WefabL2 (int L_irr)
 
void WejabL2 (int L_irr)
 
void WijmbL2 (int L_irr)
 
void L1FL2 (int L_irr)
 
void dijabL2 (int L_irr)
 
void status (const char *, std::string)
 
void cc2_L2_build (struct L_Params L_params)
 
void cc3_l3l1 (void)
 
void cc3_l3l2_RHF_AAA (void)
 
void cc3_l3l2_RHF_AAB (void)
 
void L3_AAA (double ***W1, int nirreps, int I, int Gi, int J, int Gj, int K, int Gk, dpdbuf4 *T2, dpdbuf4 *F, dpdbuf4 *E, dpdfile2 *fIJ, dpdfile2 *fAB, dpdbuf4 *D, dpdbuf4 *LIJAB, dpdfile2 *LIA, dpdfile2 *FME, int *occpi, int *occ_off, int *virtpi, int *vir_off)
 
void L3_AAB (double ***W1, int nirreps, int I, int Gi, int J, int Gj, int K, int Gk, dpdbuf4 *T2AA, dpdbuf4 *T2AB, dpdbuf4 *T2BA, dpdbuf4 *FAA, dpdbuf4 *FAB, dpdbuf4 *FBA, dpdbuf4 *EAA, dpdbuf4 *EAB, dpdbuf4 *EBA, dpdfile2 *fIJ, dpdfile2 *fij, dpdfile2 *fAB, dpdfile2 *fab, dpdbuf4 *DAA, dpdbuf4 *DAB, dpdbuf4 *LIJAB, dpdbuf4 *LIjAb, dpdfile2 *LIA, dpdfile2 *Lia, dpdfile2 *FME, dpdfile2 *Fme, int *aoccpi, int *aocc_off, int *boccpi, int *bocc_off, int *avirtpi, int *avir_off, int *bvirtpi, int *bvir_off)
 
void cc3_l3l2 (void)
 
void cc3_t3x (void)
 
void cc3_t3z_RHF_AAA (void)
 
void cc3_t3z_RHF_AAB (void)
 
void cc3_t3z (void)
 
void init_io (void)
 
void title (void)
 
void get_moinfo (std::shared_ptr< Wavefunction > wfn)
 
void get_params (Options &options)
 
void cleanup (void)
 
void init_amps (struct L_Params L_params)
 
double pseudoenergy (struct L_Params L_params)
 
void exit_io (void)
 
void G_build (int L_irr)
 
void L1_build (struct L_Params L_params)
 
void L2_build (struct L_Params L_params)
 
void sort_amps (int L_irr)
 
void Lsave (int L_irr)
 
void Lnorm (struct L_Params L_params)
 
void Lmag (void)
 
void update (void)
 
int converged (int L_irr)
 
void diis (int iter, int L_irr)
 
void denom (struct L_Params)
 
void overlap (int L_irr)
 
void overlap_LAMPS (struct L_Params L_params)
 
void Lsave_index (struct L_Params L_params)
 
void Lamp_write (struct L_Params L_params)
 
void check_ortho (struct L_Params *pL_params)
 
void projections (struct L_Params *pL_params)
 
void L_zero (int irrep)
 
void L_clean (struct L_Params pL_params)
 
void zeta_norm (struct L_Params pL_params)
 
void spinad_amps (void)
 
void hbar_extra (void)
 
void ortho_Rs (struct L_Params *pL_params, int current_L)
 
void local_init (void)
 
void local_done (void)
 
double LR_overlap_ROHF (int IRR, int L_index, int R_index)
 
double LR_overlap_RHF (int IRR, int L_index, int R_index)
 
double norm_C (dpdfile2 *CME, dpdfile2 *Cme, dpdbuf4 *CMNEF, dpdbuf4 *Cmnef, dpdbuf4 *CMnEf)
 
double norm_C_rhf (dpdfile2 *CME, dpdbuf4 *CMnEf, dpdbuf4 *CMnfE)
 
void check_sum (char *term_lbl, int irrep)
 
void denom_rhf (struct L_Params)
 
void denom_rohf (struct L_Params)
 
void denom_uhf (struct L_Params)
 
void local_filter_T2 (dpdbuf4 *T2)
 
void FaeL2 (int L_irr)
 
void FmiL2 (int L_irr)
 
void GaeL2 (int L_irr)
 
void GmiL2 (int L_irr)
 
void WmbejL2 (int L_irr)
 
void onestack_insert (struct onestack *stack, double value, int i, int a, int level, int stacklen)
 
void twostack_insert (struct twostack *stack, double value, int i, int j, int a, int b, int level, int stacklen)
 
void amp_write_L1 (dpdfile2 *L1, int length, const char *label, std::string out)
 
void amp_write_L2 (dpdbuf4 *L2, int length, const char *label, std::string out)
 
void Lmag (int L_irr)
 
double LRi_dot (int IRR, int R_index)
 
void LRi_minus (int IRR, int R_index, double overlap, double R0)
 
void WabeiL1 (int L_irr)
 

Variables

EXTERN struct MOInfo moinfo
 
EXTERN struct Params params
 
EXTERN struct L_ParamspL_params
 
EXTERN struct Local local
 

Function Documentation

void psi::cclambda::amp_write_L1 ( dpdfile2 *  L1,
int  length,
const char *  label,
std::string  out 
)
void psi::cclambda::amp_write_L2 ( dpdbuf4 *  L2,
int  length,
const char *  label,
std::string  out 
)
void psi::cclambda::AO_contribute ( int  p,
int  q,
int  r,
int  s,
double  value,
dpdbuf4 *  tau1_AO,
dpdbuf4 *  tau2_AO,
int  anti 
)
void psi::cclambda::BL2_AO ( int  L_irr)
void psi::cclambda::c_clean ( dpdfile2 *  CME,
dpdfile2 *  Cme,
dpdbuf4 *  CMNEF,
dpdbuf4 *  Cmnef,
dpdbuf4 *  CMnEf 
)
void psi::cclambda::c_cleanSS ( dpdfile2 *  CME,
dpdfile2 *  Cme 
)
void psi::cclambda::cache_abcd_rhf ( int **  cachelist)
void psi::cclambda::cache_abcd_uhf ( int **  cachelist)
void psi::cclambda::cache_iabc_rhf ( int **  cachelist)
void psi::cclambda::cache_iabc_uhf ( int **  cachelist)
void psi::cclambda::cache_iajb_rhf ( int **  cachelist)
void psi::cclambda::cache_iajb_uhf ( int **  cachelist)
void psi::cclambda::cache_ijab_rhf ( int **  cachelist)
void psi::cclambda::cache_ijab_uhf ( int **  cachelist)
void psi::cclambda::cache_ijka_rhf ( int **  cachelist)
void psi::cclambda::cache_ijka_uhf ( int **  cachelist)
void psi::cclambda::cache_ijkl_rhf ( int **  cachelist)
void psi::cclambda::cache_ijkl_uhf ( int **  cachelist)
void psi::cclambda::cachedone_rhf ( int **  cachelist)
void psi::cclambda::cachedone_uhf ( int **  cachelist)
int ** psi::cclambda::cacheprep_rhf ( int  level,
int *  cachefiles 
)
int ** psi::cclambda::cacheprep_uhf ( int  level,
int *  cachefiles 
)
void psi::cclambda::cc2_faeL2 ( int  L_irr)

The ROHF version of this contraction can be done with fewer contractions.

RHF

ROHF

UHF

X(IJ,AB) = L_IJ^AE F_EB

X(IJ,AB) –> X'(IJ,BA)

X(IJ,AB) = X(IJ,AB) - X'(IJ,BA)

L(IJ,AB) <– X(IJ,AB)

X(ij,ab) = L_ij^ae F_eb

X(ij,ab) –> X'(ij,ba)

X(ij,ab) = X(ij,ab) - X'(ij,ba)

L(ij,ab) <– X(ij,ab)

L(Ij,Ab) <– L(Ij,Ae) F(e,b) - F(E,A) L(Ij,Eb)

void psi::cclambda::cc2_fmiL2 ( int  L_irr)

The RHF/ROHF contractions can be improved here

RHF

RHF/ROHF

UHF

X(IJ,AB) = F(I,M) L(MJ,AB)

X(IJ,AB) –> X'(JI,AB)

X(IJ,AB) = X(IJ,AB) - X'(JI,AB)

L(IJ,AB) <— X(IJ,AB)

X(ij,ab) = F(i,m) L(mj,ab)

X(ij,ab) –> X'(ji,ab)

X(ij,ab) = X(ij,ab) - X'(ji,ab)

L(ij,ab) <— X(ij,ab)

L(Ij,Ab) <– L(Im,Ab) F(j,m) - F(I,M) L(Mj,Ab)

void psi::cclambda::cc2_Gai_build ( int  L_irr)

ROHF

UHF

AA

BB

void psi::cclambda::cc2_hbar_extra ( void  )

RHF

void psi::cclambda::cc2_L1_build ( struct L_Params  L_params)

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

RHF

ROHF

UHF

AA

BB

RHF

ROHF

UHF

void psi::cclambda::cc2_L2_build ( struct L_Params  L_params)
void psi::cclambda::cc3_l3l1 ( void  )
void psi::cclambda::cc3_l3l2 ( void  )
void psi::cclambda::cc3_l3l2_RHF_AAA ( void  )
void psi::cclambda::cc3_l3l2_RHF_AAB ( void  )
void psi::cclambda::cc3_t3x ( void  )
void psi::cclambda::cc3_t3z ( void  )

RHF

UHF

void psi::cclambda::cc3_t3z_RHF_AAA ( void  )
void psi::cclambda::cc3_t3z_RHF_AAB ( void  )
PsiReturnType psi::cclambda::cclambda ( SharedWavefunction  ,
Options  
)
void psi::cclambda::check_ortho ( struct L_Params *  pL_params)
void psi::cclambda::check_sum ( char *  term_lbl,
int  irrep 
)
void psi::cclambda::cleanup ( void  )
int psi::cclambda::converged ( int  L_irr)

ROHF

UHF

ROHF

UHF

RHF/ROHF

UHF

ROHF

UHF

ROHF

UHF

RHF/ROHF

UHF

void psi::cclambda::denom ( struct L_Params  L_params)
void psi::cclambda::denom_rhf ( struct L_Params  L_params)
void psi::cclambda::denom_rohf ( struct L_Params  L_params)
void psi::cclambda::denom_uhf ( struct L_Params  L_params)
void psi::cclambda::diis ( int  iter,
int  L_irr 
)

RHF

ROHF

ROHF

UHF

UHF

RHF

ROHF

ROHF

UHF

UHF

void psi::cclambda::dijabL2 ( int  L_irr)

RHF

ROHF

UHF

RHF

ROHF

UHF

void psi::cclambda::DL2 ( struct L_Params  L_params)

RHF

ROHF

UHF

UHF

UHF

RHF

ROHF

UHF

UHF

UHF

void psi::cclambda::exit_io ( void  )
void psi::cclambda::FaeL2 ( int  L_irr)

The ROHF version of this contraction can be done with fewer contractions.

RHF

ROHF

UHF

X(IJ,AB) = L_IJ^AE F_EB

X(IJ,AB) –> X'(IJ,BA)

X(IJ,AB) = X(IJ,AB) - X'(IJ,BA)

L(IJ,AB) <– X(IJ,AB)

X(ij,ab) = L_ij^ae F_eb

X(ij,ab) –> X'(ij,ba)

X(ij,ab) = X(ij,ab) - X'(ij,ba)

L(ij,ab) <– X(ij,ab)

L(Ij,Ab) <– L(Ij,Ae) F(e,b) - F(E,A) L(Ij,Eb)

void psi::cclambda::FmiL2 ( int  L_irr)

The RHF/ROHF contractions can be improved here

RHF

RHF/ROHF

UHF

X(IJ,AB) = F(I,M) L(MJ,AB)

X(IJ,AB) –> X'(JI,AB)

X(IJ,AB) = X(IJ,AB) - X'(JI,AB)

L(IJ,AB) <— X(IJ,AB)

X(ij,ab) = F(i,m) L(mj,ab)

X(ij,ab) –> X'(ji,ab)

X(ij,ab) = X(ij,ab) - X'(ji,ab)

L(ij,ab) <— X(ij,ab)

L(Ij,Ab) <– L(Im,Ab) F(j,m) - F(I,M) L(Mj,Ab)

void psi::cclambda::G_build ( int  L_irr)

ROHF

UHF

ROHF

UHF

void psi::cclambda::GaeL2 ( int  L_irr)

RHF

ROHF

UHF

X(IJ,AB) = <IJ||AE> G(B,E)

X(IJ,AB) –> X(IJ,BA)

X(IJ,AB) = X(IJ,AB) - X(IJ,BA)

X(IJ,AB) –> New L(IJ,AB)

X(ij,ab) = <ij||ae> G(b,e)

X(ij,ab) –> X(ij,ba)

X(ij,ab) = X(ij,ab) - X(ij,ba)

X(ij,ab) –> New L(ij,ab)

New L(Ij,Ab) = <Ij|Ae> G(b,e) + <Ij|Eb> G(A,E)

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

RHF or ROHF

UHF

RHF/ROHF

UHF

RHF or ROHF

UHF

RHF/ROHF

UHF

void psi::cclambda::get_params ( Options &  options)
void psi::cclambda::GmiL2 ( int  L_irr)

RHF

ROHF

UHF

X(IJ,AB) = - G(M,I) <MJ||AB>

X(IJ,AB) –> X(JI,AB)

X(IJ,AB) = X(IJ,AB) - X(JI,AB)

X(IJ,AB) –> New L(IJ,AB)

X(ij,ab) = - G(m,i) <mj||ab>

X(ij,ab) –> X(ji,ab)

X(ij,ab) = X(ij,ab) - X(ji,ab)

X(ij,ab) –> New L(ij,ab)

void psi::cclambda::halftrans ( dpdbuf4 *  Buf1,
int  dpdnum1,
dpdbuf4 *  Buf2,
int  dpdnum2,
double ***  C,
int  nirreps,
int **  mo_row,
int **  so_row,
int *  mospi,
int *  sospi,
int  type,
double  alpha,
double  beta 
)
void psi::cclambda::hbar_extra ( void  )
void psi::cclambda::init_amps ( struct L_Params  L_params)

UHF

RHF

ROHF

UHF

UHF

RHF

ROHF

UHF

void psi::cclambda::init_io ( void  )
void psi::cclambda::L1_build ( struct L_Params  L_params)

RHF

ROHF

UHF

RHF

ROHF

RHF

ROHF

RHF

ROHF

UHF

RHF

ROHF

RHF

ROHF

void psi::cclambda::L1FL2 ( int  L_irr)

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::cclambda::L2_build ( struct L_Params  L_params)
void psi::cclambda::L3_AAA ( double ***  W1,
int  nirreps,
int  I,
int  Gi,
int  J,
int  Gj,
int  K,
int  Gk,
dpdbuf4 *  T2,
dpdbuf4 *  F,
dpdbuf4 *  E,
dpdfile2 *  fIJ,
dpdfile2 *  fAB,
dpdbuf4 *  D,
dpdbuf4 *  LIJAB,
dpdfile2 *  LIA,
dpdfile2 *  FME,
int *  occpi,
int *  occ_off,
int *  virtpi,
int *  vir_off 
)
void psi::cclambda::L3_AAB ( double ***  W1,
int  nirreps,
int  I,
int  Gi,
int  J,
int  Gj,
int  K,
int  Gk,
dpdbuf4 *  T2AA,
dpdbuf4 *  T2AB,
dpdbuf4 *  T2BA,
dpdbuf4 *  FAA,
dpdbuf4 *  FAB,
dpdbuf4 *  FBA,
dpdbuf4 *  EAA,
dpdbuf4 *  EAB,
dpdbuf4 *  EBA,
dpdfile2 *  fIJ,
dpdfile2 *  fij,
dpdfile2 *  fAB,
dpdfile2 *  fab,
dpdbuf4 *  DAA,
dpdbuf4 *  DAB,
dpdbuf4 *  LIJAB,
dpdbuf4 *  LIjAb,
dpdfile2 *  LIA,
dpdfile2 *  Lia,
dpdfile2 *  FME,
dpdfile2 *  Fme,
int *  aoccpi,
int *  aocc_off,
int *  boccpi,
int *  bocc_off,
int *  avirtpi,
int *  avir_off,
int *  bvirtpi,
int *  bvir_off 
)
void psi::cclambda::L_clean ( struct L_Params  pL_params)
void psi::cclambda::L_zero ( int  irrep)

RHF

RHF/ROHF

UHF

RHF

ROHF

UHF

RHF

RHF/ROHF

UHF

RHF

ROHF

UHF

void psi::cclambda::Lamp_write ( struct L_Params  L_params)

RHF

ROHF

UHF

RHF

ROHF

UHF

void psi::cclambda::Lmag ( int  L_irr)

RHF/ROHF

void psi::cclambda::Lmag ( void  )
void psi::cclambda::Lnorm ( struct L_Params  L_params)

RHF/ROHF

RHF/ROHF

void psi::cclambda::local_done ( void  )
void psi::cclambda::local_filter_T1 ( dpdfile2 *  T1)
void psi::cclambda::local_filter_T2 ( dpdbuf4 *  T2)
void psi::cclambda::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::cclambda::LR_overlap_RHF ( int  IRR,
int  L_index,
int  R_index 
)
double psi::cclambda::LR_overlap_ROHF ( int  IRR,
int  L_index,
int  R_index 
)
double psi::cclambda::LRi_dot ( int  IRR,
int  R_index 
)
void psi::cclambda::LRi_minus ( int  IRR,
int  R_index,
double  overlap,
double  R0 
)
void psi::cclambda::Lsave ( int  L_irr)

ROHF

UHF

ROHF

UHF

void psi::cclambda::Lsave_index ( struct L_Params  L_params)

ROHF

UHF

RHF for those codes that can use them

ROHF

UHF

RHF for those codes that can use them

double psi::cclambda::norm_C ( dpdfile2 *  CME,
dpdfile2 *  Cme,
dpdbuf4 *  CMNEF,
dpdbuf4 *  Cmnef,
dpdbuf4 *  CMnEf 
)
double psi::cclambda::norm_C_rhf ( dpdfile2 *  CME,
dpdbuf4 *  CMnEf,
dpdbuf4 *  CMnfE 
)
void psi::cclambda::onestack_insert ( struct onestack *  stack,
double  value,
int  i,
int  a,
int  level,
int  stacklen 
)
void psi::cclambda::ortho_Rs ( struct L_Params *  pL_params,
int  current_L 
)
void psi::cclambda::overlap ( int  L_irr)

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::cclambda::overlap_LAMPS ( struct L_Params  L_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

void psi::cclambda::projections ( struct L_Params *  pL_params)
double psi::cclambda::pseudoenergy ( struct L_Params  L_params)

RHF

ROHF

UHF

RHF

ROHF

UHF

void psi::cclambda::sort_amps ( int  L_irr)

ROHF

UHF

ROHF

UHF

void psi::cclambda::spinad_amps ( void  )

RHF

RHF

void psi::cclambda::status ( const char *  s,
std::string  out 
)
void psi::cclambda::title ( void  )
void psi::cclambda::twostack_insert ( struct twostack *  stack,
double  value,
int  i,
int  j,
int  a,
int  b,
int  level,
int  stacklen 
)
void psi::cclambda::update ( void  )
void psi::cclambda::WabeiL1 ( int  L_irr)
void psi::cclambda::WefabL2 ( int  L_irr)

RHF

ROHF

UHF

Z(AB,IJ) = <AB||CD> L(IJ,CD)

Z(AB,IJ) –> New L(IJ,AB)

Z(IJ,EM) = -L(IJ,EFf) t(M,F)

New L(IJ,AB) <– Z(IJ,EM) <EM||AB>

Z(IJ,MN) = 1/2 L(IJ,EF) tau_MN^EF

New L(IJ,AB) <– 1/2 Z(IJ,MN) <MN||AB>

Z(ab,ij) = <ab||cd> L(ij,cd)

Z(ab,ij) –> New L(ij,ab)

Z(ij,em) = -L(ij,ef) t(m,f)

New L(ij,ab) <– Z(ij,em) <em||ab>

Z(ij,mn) = 1/2 L(ij,ef) tau_mn^ef

New L(ij,ab) <– 1/2 Z(ij,mn) <mn||ab>

Z(Ab,Ij) = <Ab|Cd> L(Ij,Cd)

Z(Ab,Ij) –> New L(Ij,Ab)

Z(Ij,Em) = -L(Ij,Ef) t(m,f)

New L(Ij,Ab) <– Z(Ij,Em) <Em|Ab>

Z(Ij,Mf) = -t(M,E) L(Ij,Ef)

New L(Ij,Ab) <– Z(Ij,Mf) <Mf|Ab>

Z(Ij,Mn) = L(Ij,Ef) tau(Mn,Ef)

New L(Ij,Ab) <– Z(Ij,Mn) <Mn|Ab>

RHF

ROHF

UHF

Z(AB,IJ) = <AB||CD> L(IJ,CD)

Z(AB,IJ) –> New L(IJ,AB)

Z(IJ,EM) = -L(IJ,EFf) t(M,F)

New L(IJ,AB) <– Z(IJ,EM) <EM||AB>

Z(IJ,MN) = 1/2 L(IJ,EF) tau_MN^EF

New L(IJ,AB) <– 1/2 Z(IJ,MN) <MN||AB>

Z(ab,ij) = <ab||cd> L(ij,cd)

Z(ab,ij) –> New L(ij,ab)

Z(ij,em) = -L(ij,ef) t(m,f)

New L(ij,ab) <– Z(ij,em) <em||ab>

Z(ij,mn) = 1/2 L(ij,ef) tau_mn^ef

New L(ij,ab) <– 1/2 Z(ij,mn) <mn||ab>

Z(Ab,Ij) = <Ab|Cd> L(Ij,Cd)

Z(Ab,Ij) –> New L(Ij,Ab)

Z(Ij,Em) = -L(Ij,Ef) t(m,f)

New L(Ij,Ab) <– Z(Ij,Em) <Em|Ab>

Z(Ij,Mf) = -t(M,E) L(Ij,Ef)

New L(Ij,Ab) <– Z(Ij,Mf) <Mf|Ab>

Z(Ij,Mn) = L(Ij,Ef) tau(Mn,Ef)

New L(Ij,Ab) <– Z(Ij,Mn) <Mn|Ab>

void psi::cclambda::WejabL2 ( int  L_irr)

RHF

ROHF

Z(IJ,AB) = L(I,E) W(EJ,AB)

Z(IJ,AB) –> Z(JI,AB)

Z(IJ,AB) = Z(IJ,AB) - Z(JI,AB)

Z(IJ,AB) –> New L(IJ,AB)

Z(ij,ab) = L(i,e) W(ej,ab)

Z(ij,ab) –> Z(ji,ab)

Z(ij,ab) = Z(ij,ab) - Z(ji,ab)

Z(ij,ab) –> New L(ij,ab)

New L(Ij,Ab) <– L(I,E) W(Ej,Ab)

Z(jI,bA) = -L(j,e) W(eI,bA)

Z(jI,bA) –> New L(Ij,Ab)

UHF

Z(IJ,AB) = L(I,E) W(EJ,AB)

Z(IJ,AB) –> Z(JI,AB)

Z(IJ,AB) = Z(IJ,AB) - Z(JI,AB)

Z(IJ,AB) –> New L(IJ,AB)

Z(ij,ab) = L(i,e) W(ej,ab)

Z(ij,ab) –> Z(ji,ab)

Z(ij,ab) = Z(ij,ab) - Z(ji,ab)

Z(ij,ab) –> New L(ij,ab)

New L(Ij,Ab) <– L(I,E) W(Ej,Ab)

Z(jI,bA) = -L(j,e) W(eI,bA)

Z(jI,bA) –> New L(Ij,Ab)

RHF

ROHF

Z(IJ,AB) = L(I,E) W(EJ,AB)

Z(IJ,AB) –> Z(JI,AB)

Z(IJ,AB) = Z(IJ,AB) - Z(JI,AB)

Z(IJ,AB) –> New L(IJ,AB)

Z(ij,ab) = L(i,e) W(ej,ab)

Z(ij,ab) –> Z(ji,ab)

Z(ij,ab) = Z(ij,ab) - Z(ji,ab)

Z(ij,ab) –> New L(ij,ab)

New L(Ij,Ab) <– L(I,E) W(Ej,Ab)

Z(jI,bA) = -L(j,e) W(eI,bA)

Z(jI,bA) –> New L(Ij,Ab)

UHF

Z(IJ,AB) = L(I,E) W(EJ,AB)

Z(IJ,AB) –> Z(JI,AB)

Z(IJ,AB) = Z(IJ,AB) - Z(JI,AB)

Z(IJ,AB) –> New L(IJ,AB)

Z(ij,ab) = L(i,e) W(ej,ab)

Z(ij,ab) –> Z(ji,ab)

Z(ij,ab) = Z(ij,ab) - Z(ji,ab)

Z(ij,ab) –> New L(ij,ab)

New L(Ij,Ab) <– L(I,E) W(Ej,Ab)

Z(jI,bA) = -L(j,e) W(eI,bA)

Z(jI,bA) –> New L(Ij,Ab)

void psi::cclambda::WijmbL2 ( int  L_irr)

RHF

ROHF

UHF

W(IJ,AM) L(M,B) –> Z(IJ,AB)

Z(IJ,AB) –> Z(IJ,BA)

Z(IJ,AB) = Z(IJ,AB) - Z(IJ,BA)

Z(IJ,AB) –> New L(IJ,AB)

W(ij,am) L(m,b) –> Z(ij,ab)

Z(ij,ab) –> Z(ij,ba)

Z(ij,ab) = Z(ij,ab) - Z(ij,ba)

Z(ij,ab) –> New L(ij,ab)

Z(jI,Ab) = W(jI,Am) L(m,b)

Z(jI,Ab) –> New L(Ij,Ab)

Z(Ij,bA) = W(Ij,bM) L(M,A)

Z(Ij,bA) –> New L(Ij,Ab)

RHF

ROHF

UHF

W(IJ,AM) L(M,B) –> Z(IJ,AB)

Z(IJ,AB) –> Z(IJ,BA)

Z(IJ,AB) = Z(IJ,AB) - Z(IJ,BA)

Z(IJ,AB) –> New L(IJ,AB)

W(ij,am) L(m,b) –> Z(ij,ab)

Z(ij,ab) –> Z(ij,ba)

Z(ij,ab) = Z(ij,ab) - Z(ij,ba)

Z(ij,ab) –> New L(ij,ab)

Z(jI,Ab) = W(jI,Am) L(m,b)

Z(jI,Ab) –> New L(Ij,Ab)

Z(Ij,bA) = W(Ij,bM) L(M,A)

Z(Ij,bA) –> New L(Ij,Ab)

void psi::cclambda::WijmnL2 ( int  L_irr)

RHF

ROHF

UHF

RHF

ROHF

UHF

void psi::cclambda::WmbejL2 ( int  L_irr)

RHF

ROHF

UHF

RHF

ROHF

UHF

void psi::cclambda::zeta_norm ( struct L_Params  pL_params)

Variable Documentation

EXTERN struct Local psi::cclambda::local
EXTERN struct MOInfo psi::cclambda::moinfo
EXTERN struct Params psi::cclambda::params
EXTERN struct L_Params* psi::cclambda::pL_params