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

Classes

struct  onestack
 
struct  twostack
 
struct  Local
 
struct  MOInfo
 
struct  Params
 

Functions

PsiReturnType ccresponse (SharedWavefunction, Options &)
 
void scatter (std::shared_ptr< Molecule > molecule, Options &, double step, std::vector< SharedMatrix > dip, std::vector< SharedMatrix > rot, std::vector< SharedMatrix > quad)
 
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_T1 (dpdfile2 *T1, int length, const char *label, std::string out_fname)
 
void amp_write_T2 (dpdbuf4 *T2, int length, const char *label, std::string out_fname)
 
void amp_write (const char *pert, int irrep, double omega)
 
double ** Build_R (void)
 
double ** Build_U (void)
 
void analyze (const char *pert, int irrep, double omega)
 
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_hbar_extra (void)
 
double cc2_LHX1Y1 (const char *pert_x, int irrep_x, double omega_x, const char *pert_y, int irrep_y, double omega_y)
 
double cc2_LHX1Y2 (const char *pert_x, int irrep_x, double omega_x, const char *pert_y, int irrep_y, double omega_y)
 
void cc2_sort_X (const char *pert, int irrep, double omega)
 
void denom1 (dpdfile2 *X1, double omega)
 
void local_filter_T1 (dpdfile2 *T1)
 
void cc2_X1_build (const char *pert, int irrep, double omega)
 
void denom2 (dpdbuf4 *X2, double omega)
 
void local_filter_T2 (dpdbuf4 *T2)
 
void cc2_X2_build (const char *pert, int irrep, double omega)
 
void init_io (void)
 
void init_ioff (void)
 
void title (void)
 
void get_moinfo (std::shared_ptr< Wavefunction >)
 
void get_params (std::shared_ptr< Wavefunction >, Options &)
 
void cleanup (void)
 
void exit_io (void)
 
void hbar_extra (void)
 
void sort_lamps (void)
 
void lambda_residuals (void)
 
void local_init (void)
 
void local_done (void)
 
void polar (void)
 
void optrot (std::shared_ptr< Molecule > molecule)
 
void roa (void)
 
void preppert (std::shared_ptr< BasisSet > primary)
 
int ccresponse (std::shared_ptr< Wavefunction > ref_wfn, Options &options)
 
void init_X (const char *pert, int irrep, double omega)
 
void sort_X (const char *pert, int irrep, double omega)
 
void X1_build (const char *pert, int irrep, double omega)
 
void X2_build (const char *pert, int irrep, double omega)
 
double converged (const char *pert, int irrep, double omega)
 
void save_X (const char *pert, int irrep, double omega)
 
void print_X (const char *pert, int irrep, double omega)
 
void update_X (const char *pert, int irrep, double omega)
 
void diis (int iter, const char *pert, int irrep, double omega)
 
double pseudopolar (const char *pert, int irrep, double omega)
 
void compute_X (const char *pert, int irrep, double omega)
 
double HXY (const char *pert_x, int irrep_x, double omega_x, const char *pert_y, int irrep_y, double omega_y)
 
double LCX (const char *pert_c, int irrep_c, const char *pert_x, int irrep_x, double omega)
 
void build_XY (const char *, int, double, const char *, int, double)
 
double LHX1Y1 (const char *pert_x, int irrep_x, double omega_x, const char *pert_y, int irrep_y, double omega_y)
 
double LHX1Y2 (const char *pert_x, int irrep_x, double omega_x, const char *pert_y, int irrep_y, double omega_y)
 
double LHX2Y2 (const char *pert_x, int irrep_x, double omega_x, const char *pert_y, int irrep_y, double omega_y)
 
void linresp (double *tensor, double A, double B, const char *pert_x, int x_irrep, double omega_x, const char *pert_y, int y_irrep, double omega_y)
 
void pertbar (const char *pert, int irrep, int anti)
 
void sort_pert (const char *pert, double **pertints, int irrep)
 
void print_X (char *pert, int irrep, double omega)
 
void print_tensor_der (std::shared_ptr< PsiOutStream > myfile, std::vector< SharedMatrix > my_tensor_list)
 
std::vector< SharedMatrixcompute_tensor_deriv (std::vector< SharedMatrix > tensor_list, const double disp_size)
 
void scatter2 (void)
 

Variables

EXTERN int * ioff
 
EXTERN struct MOInfo moinfo
 
EXTERN struct Params params
 
EXTERN struct Local local
 

Function Documentation

void psi::ccresponse::amp_write ( const char *  pert,
int  irrep,
double  omega 
)

RHF

void psi::ccresponse::amp_write_T1 ( dpdfile2 *  T1,
int  length,
const char *  label,
std::string  out_fname 
)
void psi::ccresponse::amp_write_T2 ( dpdbuf4 *  T2,
int  length,
const char *  label,
std::string  out_fname 
)
void psi::ccresponse::analyze ( const char *  pert,
int  irrep,
double  omega 
)
double** psi::ccresponse::Build_R ( void  )
double** psi::ccresponse::Build_U ( void  )
void psi::ccresponse::build_XY ( const char *  pert_x,
int  irrep_x,
double  omega_x,
const char *  pert_y,
int  irrep_y,
double  omega_y 
)
void psi::ccresponse::cache_abcd_rhf ( int **  cachelist)
void psi::ccresponse::cache_abcd_uhf ( int **  cachelist)
void psi::ccresponse::cache_iabc_rhf ( int **  cachelist)
void psi::ccresponse::cache_iabc_uhf ( int **  cachelist)
void psi::ccresponse::cache_iajb_rhf ( int **  cachelist)
void psi::ccresponse::cache_iajb_uhf ( int **  cachelist)
void psi::ccresponse::cache_ijab_rhf ( int **  cachelist)
void psi::ccresponse::cache_ijab_uhf ( int **  cachelist)
void psi::ccresponse::cache_ijka_rhf ( int **  cachelist)
void psi::ccresponse::cache_ijka_uhf ( int **  cachelist)
void psi::ccresponse::cache_ijkl_rhf ( int **  cachelist)
void psi::ccresponse::cache_ijkl_uhf ( int **  cachelist)
void psi::ccresponse::cachedone_rhf ( int **  cachelist)
void psi::ccresponse::cachedone_uhf ( int **  cachelist)
int ** psi::ccresponse::cacheprep_rhf ( int  level,
int *  cachefiles 
)
int ** psi::ccresponse::cacheprep_uhf ( int  level,
int *  cachefiles 
)
void psi::ccresponse::cc2_hbar_extra ( void  )
double psi::ccresponse::cc2_LHX1Y1 ( const char *  pert_x,
int  irrep_x,
double  omega_x,
const char *  pert_y,
int  irrep_y,
double  omega_y 
)

Begin out-of-core dot24 contraction

End out-of-core dot24 contraction

Begin out-of-core dot24 contraction

End out-of-core dot24 contraction

Begin out-of-core contract244

End out-of-core contract244

Begin out-of-core contract244

End out-of-core contract244

double psi::ccresponse::cc2_LHX1Y2 ( const char *  pert_x,
int  irrep_x,
double  omega_x,
const char *  pert_y,
int  irrep_y,
double  omega_y 
)
void psi::ccresponse::cc2_sort_X ( const char *  pert,
int  irrep,
double  omega 
)
void psi::ccresponse::cc2_X1_build ( const char *  pert,
int  irrep,
double  omega 
)

begin out of core contract442

void psi::ccresponse::cc2_X2_build ( const char *  pert,
int  irrep,
double  omega 
)

Filter and apply denominator

int psi::ccresponse::ccresponse ( std::shared_ptr< Wavefunction >  ref_wfn,
Options &  options 
)
PsiReturnType psi::ccresponse::ccresponse ( SharedWavefunction  ,
Options  
)
void psi::ccresponse::cleanup ( void  )
std::vector< SharedMatrix > psi::ccresponse::compute_tensor_deriv ( std::vector< SharedMatrix >  tensor_list,
const double  disp_size 
)
void psi::ccresponse::compute_X ( const char *  pert,
int  irrep,
double  omega 
)
double psi::ccresponse::converged ( const char *  pert,
int  irrep,
double  omega 
)
void psi::ccresponse::denom1 ( dpdfile2 *  X1,
double  omega 
)
void psi::ccresponse::denom2 ( dpdbuf4 *  X2,
double  omega 
)
void psi::ccresponse::diis ( int  iter,
const char *  pert,
int  irrep,
double  omega 
)

RHF

RHF

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

UHF

RHF or ROHF

RHF/ROHF

UHF

RHF or ROHF

RHF/ROHF

void psi::ccresponse::get_params ( std::shared_ptr< Wavefunction >  wfn,
Options &  options 
)
void psi::ccresponse::hbar_extra ( void  )
double psi::ccresponse::HXY ( const char *  pert_x,
int  irrep_x,
double  omega_x,
const char *  pert_y,
int  irrep_y,
double  omega_y 
)
void psi::ccresponse::init_io ( void  )
void psi::ccresponse::init_ioff ( void  )
void psi::ccresponse::init_X ( const char *  pert,
int  irrep,
double  omega 
)
void psi::ccresponse::lambda_residuals ( void  )
double psi::ccresponse::LCX ( const char *  pert_c,
int  irrep_c,
const char *  pert_x,
int  irrep_x,
double  omega 
)
double psi::ccresponse::LHX1Y1 ( const char *  pert_x,
int  irrep_x,
double  omega_x,
const char *  pert_y,
int  irrep_y,
double  omega_y 
)
double psi::ccresponse::LHX1Y2 ( const char *  pert_x,
int  irrep_x,
double  omega_x,
const char *  pert_y,
int  irrep_y,
double  omega_y 
)
double psi::ccresponse::LHX2Y2 ( const char *  pert_x,
int  irrep_x,
double  omega_x,
const char *  pert_y,
int  irrep_y,
double  omega_y 
)
void psi::ccresponse::linresp ( double *  tensor,
double  A,
double  B,
const char *  pert_x,
int  x_irrep,
double  omega_x,
const char *  pert_y,
int  y_irrep,
double  omega_y 
)
void psi::ccresponse::local_done ( void  )
void psi::ccresponse::local_filter_T1 ( dpdfile2 *  T1)
void psi::ccresponse::local_filter_T2 ( dpdbuf4 *  T2)
void psi::ccresponse::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

void psi::ccresponse::onestack_insert ( struct onestack *  stack,
double  value,
int  i,
int  a,
int  level,
int  stacklen 
)
void psi::ccresponse::optrot ( std::shared_ptr< Molecule >  molecule)
void psi::ccresponse::pertbar ( const char *  pert,
int  irrep,
int  anti 
)

XXBAR_ME

XXBAR_MI

XXBAR_AE

XXBAR_IA

LBAR_MbIj

LBAR_IjAb

XXBAR_ME

XXBAR_MI

XXBAR_AE

XXBAR_IA

LBAR_MbIj

LBAR_IjAb

void psi::ccresponse::polar ( void  )
void psi::ccresponse::preppert ( std::shared_ptr< BasisSet >  primary)
void psi::ccresponse::print_tensor_der ( std::shared_ptr< PsiOutStream myfile,
std::vector< SharedMatrix my_tensor_list 
)
void psi::ccresponse::print_X ( char *  pert,
int  irrep,
double  omega 
)
void psi::ccresponse::print_X ( const char *  pert,
int  irrep,
double  omega 
)
double psi::ccresponse::pseudopolar ( const char *  pert,
int  irrep,
double  omega 
)
void psi::ccresponse::roa ( void  )
void psi::ccresponse::save_X ( const char *  pert,
int  irrep,
double  omega 
)
void psi::ccresponse::scatter ( std::shared_ptr< Molecule molecule,
Options options,
double  step,
std::vector< SharedMatrix dip,
std::vector< SharedMatrix rot,
std::vector< SharedMatrix quad 
)
void psi::ccresponse::scatter2 ( void  )
void psi::ccresponse::sort_lamps ( void  )
void psi::ccresponse::sort_pert ( const char *  pert,
double **  pertints,
int  irrep 
)
void psi::ccresponse::sort_X ( const char *  pert,
int  irrep,
double  omega 
)
void psi::ccresponse::title ( void  )
void psi::ccresponse::twostack_insert ( struct twostack *  stack,
double  value,
int  i,
int  j,
int  a,
int  b,
int  level,
int  stacklen 
)
void psi::ccresponse::update_X ( const char *  pert,
int  irrep,
double  omega 
)
void psi::ccresponse::X1_build ( const char *  pert,
int  irrep,
double  omega 
)
void psi::ccresponse::X2_build ( const char *  pert,
int  irrep,
double  omega 
)

Variable Documentation

EXTERN int* psi::ccresponse::ioff
EXTERN struct Local psi::ccresponse::local
EXTERN struct MOInfo psi::ccresponse::moinfo
EXTERN struct Params psi::ccresponse::params