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MBPT2 Member List

This is the complete list of members for MBPT2, including all inherited members.
actual_gradient_accuracy() const (defined in Function)Function [virtual]
actual_hessian_accuracy() const (defined in Function)Function [virtual]
actual_value_accuracy() constFunction [virtual]
algorithm_ (defined in MBPT2)MBPT2 [protected]
alpha_ao_density()Wavefunction [virtual]
alpha_density()Wavefunction [virtual]
ao_density()Wavefunction [virtual]
ao_dimension()Wavefunction
basis() constWavefunction
basis_matrixkit()Wavefunction
beta_ao_density()Wavefunction [virtual]
beta_density()Wavefunction [virtual]
Canonical enum value (defined in Wavefunction)Wavefunction
change_coordinates()MolecularEnergy [virtual]
charge()Wavefunction
class_desc() constDescribedClass
class_name() constDescribedClass
class_version() constDescribedClass
compute()MBPT2 [protected, virtual]
Compute() (defined in Compute)Compute
compute_cs_batchsize(int mem_static, int nocc_act) (defined in MBPT2)MBPT2 [protected]
compute_cs_dynamic_memory(int ni, int nocc_act) (defined in MBPT2)MBPT2 [protected]
compute_cs_grad() (defined in MBPT2)MBPT2 [protected]
compute_hsos_v1() (defined in MBPT2)MBPT2 [protected]
compute_hsos_v2() (defined in MBPT2)MBPT2 [protected]
compute_hsos_v2_lb() (defined in MBPT2)MBPT2 [protected]
compute_v2_memory(int ni, int nfuncmax, int nbfme, int nshell, int ndocc, int nsocc, int nvir, int nproc) (defined in MBPT2)MBPT2 [protected]
copy_orthog_info(const Ref< Wavefunction > &) (defined in Wavefunction)Wavefunction [protected]
core_hamiltonian()Wavefunction [virtual]
corr_energy() (defined in MBPT2)MBPT2
corr_energy_gradient() (defined in MBPT2)MBPT2
cphf_epsilon_ (defined in MBPT2)MBPT2 [protected]
cs_cphf(double **scf_vector, double *Laj, double *eigval, RefSCMatrix &P2aj) (defined in MBPT2)MBPT2 [protected]
debug_ (defined in Wavefunction)Wavefunction [protected]
density()MBPT2 [virtual]
density(const SCVector3 &) (defined in Wavefunction)Wavefunction
density_gradient(const SCVector3 &, double *) (defined in Wavefunction)Wavefunction
dereference()RefCount [inline]
DescribedClass() (defined in DescribedClass)DescribedClass
DescribedClass(const DescribedClass &) (defined in DescribedClass)DescribedClass
desired_gradient_accuracy() const (defined in Function)Function [virtual]
desired_hessian_accuracy() const (defined in Function)Function [virtual]
desired_value_accuracy() constFunction [virtual]
dim_Function [protected]
dimension() constFunction
dir_restore_state(StateIn &si, const char *objectname, const char *keyword=0) (defined in SavableState)SavableState [static]
do_change_coordinates(const Ref< NonlinearTransform > &)Function [protected]
do_d1_ (defined in MBPT2)MBPT2 [protected]
do_d2_ (defined in MBPT2)MBPT2 [protected]
do_gradient(int) (defined in Function)Function
do_hessian(int) (defined in Function)Function
do_value(int)Function
done_cs_gmat() (defined in MBPT2)MBPT2 [protected]
dynamic_ (defined in MBPT2)MBPT2 [protected]
eigen(RefDiagSCMatrix &vals, RefSCMatrix &vecs, RefDiagSCMatrix &occs) (defined in MBPT2)MBPT2 [protected]
eliminate_in_gmat_ (defined in MBPT2)MBPT2 [protected]
energy()MolecularEnergy [virtual]
failure(const char *) (defined in MolecularEnergy)MolecularEnergy [protected]
form_max_dens(double *DPmat, signed char *maxp) (defined in MBPT2)MBPT2 [protected]
Function() (defined in Function)Function
Function(StateIn &) (defined in Function)Function
Function(const Function &) (defined in Function)Function
Function(const Ref< KeyVal > &, double funcacc=DBL_EPSILON, double gradacc=DBL_EPSILON, double hessacc=DBL_EPSILON)Function
get_cartesian_gradient()MolecularEnergy
get_cartesian_hessian()MolecularEnergy
get_cartesian_x()MolecularEnergy
get_x() const (defined in Function)Function [inline]
get_x_no_copy() const (defined in Function)Function [inline]
get_x_reference()Function [inline, protected]
gradient() (defined in Function)Function [virtual]
gradient_Function [protected]
gradient_implemented() const (defined in MBPT2)MBPT2 [virtual]
gradient_needed() const (defined in Function)Function
gradient_result() (defined in Function)Function [inline]
GramSchmidt enum value (defined in Wavefunction)Wavefunction
guess_hessian(RefSymmSCMatrix &)MolecularEnergy [virtual]
hcore_cs_grad(double *PHF, double *PMP2, double **hf_ginter, double **ginter) (defined in MBPT2)MBPT2 [protected]
hessian()MolecularEnergy [virtual]
hessian_Function [protected]
hessian_implemented() const (defined in MolecularEnergy)MolecularEnergy [virtual]
hessian_needed() const (defined in Function)Function
hessian_result() (defined in Function)Function [inline]
hf_energy_ (defined in MBPT2)MBPT2 [protected]
hf_gradient_ (defined in MBPT2)MBPT2 [protected]
identifier()Identity [inline]
init_cs_gmat() (defined in MBPT2)MBPT2 [protected]
init_variables() (defined in MBPT2)MBPT2 [protected]
initial_pg_ (defined in MolecularEnergy)MolecularEnergy [protected]
intbuf_ (defined in MBPT2)MBPT2 [protected]
integral()Wavefunction
inverse_hessian(RefSymmSCMatrix &) (defined in MolecularEnergy)MolecularEnergy [virtual]
key_restore_state(StateIn &si, const char *keyword)SavableState [static]
lock_ptr() constRefCount
make_cs_gmat(RefSymmSCMatrix &Gmat, double *DPmat) (defined in MBPT2)MBPT2 [protected]
make_cs_gmat_new(RefSymmSCMatrix &Gmat, const RefSymmSCMatrix &DPmat) (defined in MBPT2)MBPT2 [protected]
make_g_d_nor(RefSymmSCMatrix &Gmat, double *DPmat, const double *mgdbuff) (defined in MBPT2)MBPT2 [protected]
managed() const (defined in RefCount)RefCount [inline]
managed() constRefCount [inline]
matrixkit() constFunction
matrixkit_Function [protected]
max_norb_ (defined in MBPT2)MBPT2 [protected]
max_orthog_res() const (defined in Wavefunction)Wavefunction [inline, protected]
MBPT2(StateIn &) (defined in MBPT2)MBPT2
MBPT2(const Ref< KeyVal > &)MBPT2
mem (defined in MBPT2)MBPT2 [protected]
mem_alloc (defined in MBPT2)MBPT2 [protected]
method_ (defined in MBPT2)MBPT2 [protected]
min_orthog_res() const (defined in Wavefunction)Wavefunction [inline, protected]
moldim() const (defined in MolecularEnergy)MolecularEnergy [virtual]
molecularcoor() (defined in MolecularEnergy)MolecularEnergy [inline]
MolecularEnergy(const MolecularEnergy &) (defined in MolecularEnergy)MolecularEnergy
MolecularEnergy(const Ref< KeyVal > &)MolecularEnergy
MolecularEnergy(StateIn &) (defined in MolecularEnergy)MolecularEnergy
molecule() const (defined in MolecularEnergy)MolecularEnergy [virtual]
molecule_to_x() (defined in MolecularEnergy)MolecularEnergy [protected]
msg_ (defined in MBPT2)MBPT2 [protected]
nao(double *atom_charges=0)Wavefunction [virtual]
natural_density()Wavefunction [virtual]
natural_orbital(const SCVector3 &r, int iorb) (defined in Wavefunction)Wavefunction
natural_orbital_density(const SCVector3 &r, int orb, double *orbval=0) (defined in Wavefunction)Wavefunction
natural_orbitals()Wavefunction [virtual]
nbasis (defined in MBPT2)MBPT2 [protected]
nelectron()MBPT2 [virtual]
nfuncmax (defined in MBPT2)MBPT2 [protected]
nfzc (defined in MBPT2)MBPT2 [protected]
nfzv (defined in MBPT2)MBPT2 [protected]
nocc (defined in MBPT2)MBPT2 [protected]
noso (defined in MBPT2)MBPT2 [protected]
nreference() constRefCount [inline]
nsocc (defined in MBPT2)MBPT2 [protected]
nvir (defined in MBPT2)MBPT2 [protected]
obsolete()MBPT2 [virtual]
operator=(const MolecularEnergy &) (defined in MolecularEnergy)MolecularEnergy
operator=(const Function &) (defined in Function)Function
operator=(const SavableState &) (defined in SavableState)SavableState
operator=(const DescribedClass &) (defined in DescribedClass)DescribedClass
operator=(const RefCount &) (defined in RefCount)RefCount [inline, protected]
orbital(const SCVector3 &r, int iorb, const RefSCMatrix &orbs) (defined in Wavefunction)Wavefunction
orbital_density(const SCVector3 &r, int iorb, const RefSCMatrix &orbs, double *orbval=0) (defined in Wavefunction)Wavefunction
orthog_method()Wavefunction [inline]
OrthogMethod enum nameWavefunction
oso_dimension()Wavefunction
overlap()Wavefunction [virtual]
overlap_cs_grad(double *WHF, double *WMP2, double **hf_ginter, double **ginter) (defined in MBPT2)MBPT2 [protected]
print(std::ostream &o=ExEnv::out()) constMBPT2 [virtual]
print_molecule_when_changed_ (defined in MolecularEnergy)MolecularEnergy [protected]
print_natom_3(const RefSCVector &, const char *t=0, std::ostream &o=ExEnv::out()) constMolecularEnergy
print_natom_3(double **, const char *t=0, std::ostream &o=ExEnv::out()) const (defined in MolecularEnergy)MolecularEnergy
print_natom_3(double *, const char *t=0, std::ostream &o=ExEnv::out()) const (defined in MolecularEnergy)MolecularEnergy
ref() (defined in MBPT2)MBPT2 [inline]
ref_energy() (defined in MBPT2)MBPT2
ref_energy_gradient() (defined in MBPT2)MBPT2
RefCount() (defined in RefCount)RefCount [inline, protected]
RefCount(const RefCount &) (defined in RefCount)RefCount [inline, protected]
reference()RefCount [inline]
reference_ (defined in MBPT2)MBPT2 [protected]
restart_ecorr_ (defined in MBPT2)MBPT2 [protected]
restart_orbital_memgrp_ (defined in MBPT2)MBPT2 [protected]
restart_orbital_v1_ (defined in MBPT2)MBPT2 [protected]
restore_state(StateIn &si)SavableState [static]
s2pdm_contrib(const double *intderbuf, double *PHF, double *P2AO, double **hf_ginter, double **ginter) (defined in MBPT2)MBPT2 [protected]
SavableState() (defined in SavableState)SavableState [protected]
SavableState(const SavableState &) (defined in SavableState)SavableState [protected]
SavableState(StateIn &)SavableState [protected]
save_data_state(StateOut &)MBPT2 [virtual]
save_object_state(StateOut &)SavableState
save_state(StateOut &)SavableState
save_state(SavableState *s, StateOut &) (defined in SavableState)SavableState [static]
save_vbase_state(StateOut &)SavableState [virtual]
set_actual_gradient_accuracy(double) (defined in Function)Function [protected, virtual]
set_actual_hessian_accuracy(double) (defined in Function)Function [protected, virtual]
set_actual_value_accuracy(double) (defined in Function)Function [protected, virtual]
set_desired_gradient_accuracy(double) (defined in Function)Function [virtual]
set_desired_hessian_accuracy(double) (defined in Function)Function [virtual]
set_desired_value_accuracy(double)Function [virtual]
set_dimension(const RefSCDimension &) (defined in Function)Function [protected, virtual]
set_energy(double)MolecularEnergy [protected, virtual]
set_gradient(RefSCVector &)MolecularEnergy [protected, virtual]
set_hessian(RefSymmSCMatrix &) (defined in MolecularEnergy)MolecularEnergy [protected, virtual]
set_matrixkit(const Ref< SCMatrixKit > &)Function [protected, virtual]
set_value(double) (defined in Function)Function [protected, virtual]
set_x(const RefSCVector &)MolecularEnergy [virtual]
so_dimension()Wavefunction
so_to_orthog_so()Wavefunction
so_to_orthog_so_inverse()Wavefunction
spin_polarized()MBPT2 [virtual]
Symmetric enum value (defined in Wavefunction)Wavefunction
symmetry_changed()MBPT2 [virtual]
symorb_irrep_ (defined in MBPT2)MBPT2 [protected]
symorb_num_ (defined in MBPT2)MBPT2 [protected]
tbint_ (defined in MBPT2)MBPT2 [protected]
tbintder_ (defined in MBPT2)MBPT2 [protected]
tbints_ (defined in MBPT2)MBPT2 [protected]
thr_ (defined in MBPT2)MBPT2 [protected]
unlock_ptr() constRefCount
unmanage()RefCount [inline]
use_locks(bool inVal)RefCount
value()Function [virtual]
value_Function [protected]
value_implemented() constMBPT2 [virtual]
value_needed() constFunction
value_result() (defined in Function)Function [inline]
Wavefunction(StateIn &) (defined in Wavefunction)Wavefunction
Wavefunction(const Ref< KeyVal > &)Wavefunction
x_Function [protected]
x_to_molecule() (defined in MolecularEnergy)MolecularEnergy [protected]
~Compute() (defined in Compute)Compute [virtual]
~DescribedClass() (defined in DescribedClass)DescribedClass [virtual]
~Function() (defined in Function)Function [virtual]
~Identity() (defined in Identity)Identity [virtual]
~MBPT2() (defined in MBPT2)MBPT2
~MolecularEnergy() (defined in MolecularEnergy)MolecularEnergy
~RefCount() (defined in RefCount)RefCount [virtual]
~SavableState() (defined in SavableState)SavableState [virtual]
~Wavefunction() (defined in Wavefunction)Wavefunction [virtual]

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