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)
 
void cc2_faeL2 (int L_irr)
 
void cc2_fmiL2 (int L_irr)
 
void cc2_Gai_build (int L_irr)
 
void cc2_hbar_extra ()
 
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 cc3_l3l1 ()
 
void cc3_l3l2_RHF_AAA ()
 
void cc3_l3l2_RHF_AAB ()
 
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 cc3_t3x ()
 
void cc3_t3z_RHF_AAA ()
 
void cc3_t3z_RHF_AAB ()
 
void cc3_t3z ()
 
double pseudoenergy (struct L_Params L_params)
 
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 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 hbar_extra ()
 
void ortho_Rs (struct L_Params *pL_params, int current_L)
 
void cc2_L2_build (struct L_Params L_params)
 
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::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 ( )

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 psi::cclambda::cc3_l3l2 ( )
void psi::cclambda::cc3_l3l2_RHF_AAA ( )
void psi::cclambda::cc3_l3l2_RHF_AAB ( )
void psi::cclambda::cc3_t3x ( )
void psi::cclambda::cc3_t3z ( )

RHF

UHF

void psi::cclambda::cc3_t3z_RHF_AAA ( )
void psi::cclambda::cc3_t3z_RHF_AAB ( )
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::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::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::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::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 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 psi::cclambda::Lnorm ( struct L_Params  L_params)

RHF/ROHF

RHF/ROHF

void psi::cclambda::local_filter_T1 ( dpdfile2 *  T1)
void psi::cclambda::local_filter_T2 ( dpdbuf4 *  T2)
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)
void psi::cclambda::spinad_amps ( )

RHF

RHF

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::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