MPQC  3.0.0-alpha
sc::MBPT2 Member List

This is the complete list of members for sc::MBPT2, including all inherited members.

actual_gradient_accuracy() const (defined in sc::Function)sc::Functionvirtual
actual_hessian_accuracy() const (defined in sc::Function)sc::Functionvirtual
actual_value_accuracy() constsc::Functionvirtual
algorithm_ (defined in sc::MBPT2)sc::MBPT2protected
alpha_ao_density()sc::Wavefunctionvirtual
alpha_density()sc::Wavefunctionvirtual
analytic_gradient_implemented() constsc::MBPT2virtual
analytic_hessian_implemented() constsc::MolecularEnergyprotectedvirtual
ao_density()sc::Wavefunctionvirtual
ao_dimension()sc::Wavefunction
atom_basis() constsc::Wavefunction
atom_basis_coef() constsc::Wavefunction
basis() constsc::Wavefunction
basis_matrixkit()sc::Wavefunction
beta_ao_density()sc::Wavefunctionvirtual
beta_density()sc::Wavefunctionvirtual
change_coordinates()sc::MolecularEnergyvirtual
checkpoint_file() const (defined in sc::MolecularEnergy)sc::MolecularEnergy
checkpoint_freq() const (defined in sc::MolecularEnergy)sc::MolecularEnergy
class_desc() const MPQC__NOEXCEPTsc::DescribedClass
class_name() constsc::DescribedClass
class_version() constsc::DescribedClass
Compute() (defined in sc::Compute)sc::Compute
compute()sc::MBPT2protectedvirtual
compute_cs_batchsize(size_t mem_static, int nocc_act) (defined in sc::MBPT2)sc::MBPT2protected
compute_cs_dynamic_memory(int ni, int nocc_act) (defined in sc::MBPT2)sc::MBPT2protected
compute_cs_grad() (defined in sc::MBPT2)sc::MBPT2protected
compute_hsos_v1() (defined in sc::MBPT2)sc::MBPT2protected
compute_hsos_v2() (defined in sc::MBPT2)sc::MBPT2protected
compute_hsos_v2_lb() (defined in sc::MBPT2)sc::MBPT2protected
compute_v2_memory(int ni, int nfuncmax, int nbfme, int nshell, int ndocc, int nsocc, int nvir, int nproc) (defined in sc::MBPT2)sc::MBPT2protected
copy_orthog_info(const Ref< Wavefunction > &) (defined in sc::Wavefunction)sc::Wavefunctionprotected
core_hamiltonian()sc::Wavefunctionvirtual
core_hamiltonian_for_basis(const Ref< GaussianBasisSet > &bas, const Ref< GaussianBasisSet > &pbas=0)sc::Wavefunctionvirtual
core_hamiltonian_nr(const Ref< GaussianBasisSet > &bas) (defined in sc::Wavefunction)sc::Wavefunction
corr_energy() (defined in sc::MBPT2)sc::MBPT2
corr_energy_gradient() (defined in sc::MBPT2)sc::MBPT2
cphf_epsilon_ (defined in sc::MBPT2)sc::MBPT2protected
cs_cphf(double **scf_vector, double *Laj, double *eigval, RefSCMatrix &P2aj) (defined in sc::MBPT2)sc::MBPT2protected
debug_ (defined in sc::Wavefunction)sc::Wavefunctionprotected
density()sc::MBPT2virtual
density(const SCVector3 &) (defined in sc::Wavefunction)sc::Wavefunction
density_gradient(const SCVector3 &, double *) (defined in sc::Wavefunction)sc::Wavefunction
dereference()sc::RefCountinline
DescribedClass() (defined in sc::DescribedClass)sc::DescribedClass
DescribedClass(const DescribedClass &) (defined in sc::DescribedClass)sc::DescribedClass
desired_gradient_accuracy() const (defined in sc::Function)sc::Functionvirtual
desired_gradient_accuracy_set_to_default() const (defined in sc::Function)sc::Functionvirtual
desired_gradient_accuracy_set_to_default_ (defined in sc::Function)sc::Functionprotected
desired_hessian_accuracy() const (defined in sc::Function)sc::Functionvirtual
desired_hessian_accuracy_set_to_default() const (defined in sc::Function)sc::Functionvirtual
desired_hessian_accuracy_set_to_default_ (defined in sc::Function)sc::Functionprotected
desired_value_accuracy() constsc::Functionvirtual
desired_value_accuracy_set_to_default() const (defined in sc::Function)sc::Functionvirtual
desired_value_accuracy_set_to_default_ (defined in sc::Function)sc::Functionprotected
dim_sc::Functionprotected
dimension() constsc::Function
dir_restore_state(StateIn &si, const char *objectname, const char *keyword=0) (defined in sc::SavableState)sc::SavableStatestatic
dk() constsc::Wavefunctioninline
do_change_coordinates(const Ref< NonlinearTransform > &)sc::Functionprotected
do_d1_ (defined in sc::MBPT2)sc::MBPT2protected
do_d2_ (defined in sc::MBPT2)sc::MBPT2protected
do_gradient(int) (defined in sc::Function)sc::Function
do_hessian(int) (defined in sc::Function)sc::Function
do_value(int)sc::Function
done_cs_gmat() (defined in sc::MBPT2)sc::MBPT2protected
dynamic_ (defined in sc::MBPT2)sc::MBPT2protected
eigen(RefDiagSCMatrix &vals, RefSCMatrix &vecs, RefDiagSCMatrix &occs) (defined in sc::MBPT2)sc::MBPT2protected
electric_field() constsc::MolecularEnergyinline
eliminate_in_gmat_ (defined in sc::MBPT2)sc::MBPT2protected
energy()sc::MolecularEnergyvirtual
failure(const char *) (defined in sc::MolecularEnergy)sc::MolecularEnergyprotected
form_max_dens(double *DPmat, signed char *maxp) (defined in sc::MBPT2)sc::MBPT2protected
Function() (defined in sc::Function)sc::Function
Function(StateIn &) (defined in sc::Function)sc::Function
Function(const Function &) (defined in sc::Function)sc::Function
Function(const Ref< KeyVal > &, double funcacc=DBL_EPSILON, double gradacc=DBL_EPSILON, double hessacc=DBL_EPSILON)sc::Function
gbs_ (defined in sc::Wavefunction)sc::Wavefunctionprotected
get_cartesian_gradient()sc::MolecularEnergy
get_cartesian_hessian()sc::MolecularEnergy
get_cartesian_x()sc::MolecularEnergy
get_x() const (defined in sc::Function)sc::Functioninline
get_x_no_copy() const (defined in sc::Function)sc::Functioninline
get_x_reference()sc::Functioninlineprotected
gradient()sc::MolecularEnergyvirtual
gradient_sc::Functionprotected
gradient_implemented() constsc::MolecularEnergyvirtual
gradient_needed() const (defined in sc::Function)sc::Function
gradient_result() (defined in sc::Function)sc::Functioninline
guess_hessian(RefSymmSCMatrix &)sc::MolecularEnergyvirtual
hcore_cs_grad(double *PHF, double *PMP2, double **hf_ginter, double **ginter) (defined in sc::MBPT2)sc::MBPT2protected
hessian()sc::MolecularEnergyvirtual
hessian_sc::Functionprotected
hessian_implemented() constsc::MolecularEnergyvirtual
hessian_needed() const (defined in sc::Function)sc::Function
hessian_result() (defined in sc::Function)sc::Functioninline
hf_energy_ (defined in sc::MBPT2)sc::MBPT2protected
hf_gradient_ (defined in sc::MBPT2)sc::MBPT2protected
identifier() constsc::RefCountinline
if_to_checkpoint() constsc::MolecularEnergy
init_cs_gmat() (defined in sc::MBPT2)sc::MBPT2protected
init_variables() (defined in sc::MBPT2)sc::MBPT2protected
initial_pg_ (defined in sc::MolecularEnergy)sc::MolecularEnergyprotected
intbuf_ (defined in sc::MBPT2)sc::MBPT2protected
integral()sc::Wavefunction
inverse_hessian(RefSymmSCMatrix &) (defined in sc::MolecularEnergy)sc::MolecularEnergyvirtual
key_restore_state(StateIn &si, const char *keyword)sc::SavableStatestatic
lindep_tol() constsc::Wavefunction
lock_ptr() constsc::RefCount
magnetic_moment() constsc::MBPT2virtual
make_cs_gmat(RefSymmSCMatrix &Gmat, double *DPmat) (defined in sc::MBPT2)sc::MBPT2protected
make_cs_gmat_new(RefSymmSCMatrix &Gmat, const RefSymmSCMatrix &DPmat) (defined in sc::MBPT2)sc::MBPT2protected
make_g_d_nor(RefSymmSCMatrix &Gmat, double *DPmat, const double *mgdbuff) (defined in sc::MBPT2)sc::MBPT2protected
managed() const (defined in sc::RefCount)sc::RefCountinline
matrixkit() constsc::Function
matrixkit_sc::Functionprotected
max_norb_ (defined in sc::MBPT2)sc::MBPT2protected
max_orthog_res() (defined in sc::Wavefunction)sc::Wavefunctionprotected
MBPT2(StateIn &) (defined in sc::MBPT2)sc::MBPT2
MBPT2(const Ref< KeyVal > &)sc::MBPT2
mem (defined in sc::MBPT2)sc::MBPT2protected
mem_alloc (defined in sc::MBPT2)sc::MBPT2protected
method_ (defined in sc::MBPT2)sc::MBPT2protected
min_orthog_res() (defined in sc::Wavefunction)sc::Wavefunctionprotected
moldim() const (defined in sc::MolecularEnergy)sc::MolecularEnergyvirtual
molecularcoor() (defined in sc::MolecularEnergy)sc::MolecularEnergyinline
MolecularEnergy(const MolecularEnergy &) (defined in sc::MolecularEnergy)sc::MolecularEnergy
MolecularEnergy(const Ref< KeyVal > &)sc::MolecularEnergy
MolecularEnergy(StateIn &) (defined in sc::MolecularEnergy)sc::MolecularEnergy
molecule() constsc::Wavefunctionvirtual
molecule_to_x() (defined in sc::MolecularEnergy)sc::MolecularEnergyprotected
molgrad() const (defined in sc::MolecularEnergy)sc::MolecularEnergy
molhess() const (defined in sc::MolecularEnergy)sc::MolecularEnergy
momentum_basis() constsc::Wavefunction
msg_ (defined in sc::MBPT2)sc::MBPT2protected
nao(double *atom_charges=0)sc::Wavefunctionvirtual
natural_density()sc::Wavefunctionvirtual
natural_density_ (defined in sc::Wavefunction)sc::Wavefunctionprotected
natural_orbital(const SCVector3 &r, int iorb) (defined in sc::Wavefunction)sc::Wavefunction
natural_orbital_density(const SCVector3 &r, int orb, double *orbval=0) (defined in sc::Wavefunction)sc::Wavefunction
natural_orbitals()sc::Wavefunctionvirtual
natural_orbitals_ (defined in sc::Wavefunction)sc::Wavefunctionprotected
nbasis (defined in sc::MBPT2)sc::MBPT2protected
nelectron()sc::MBPT2virtual
nfuncmax (defined in sc::MBPT2)sc::MBPT2protected
nfzc (defined in sc::MBPT2)sc::MBPT2protected
nfzcore() const (defined in sc::MBPT2)sc::MBPT2inline
nfzv (defined in sc::MBPT2)sc::MBPT2protected
nfzvirt() const (defined in sc::MBPT2)sc::MBPT2inline
nocc (defined in sc::MBPT2)sc::MBPT2protected
noso (defined in sc::MBPT2)sc::MBPT2protected
nreference() constsc::RefCountinline
nsocc (defined in sc::MBPT2)sc::MBPT2protected
nuclear_repulsion_energy()sc::Wavefunctionvirtual
nuclear_repulsion_energy_gradient(double *g)sc::Wavefunction
nuclear_repulsion_energy_gradient(double **g)sc::Wavefunctionvirtual
nvir (defined in sc::MBPT2)sc::MBPT2protected
obsolete()sc::MBPT2virtual
operator=(const MolecularEnergy &) (defined in sc::MolecularEnergy)sc::MolecularEnergy
operator=(const Function &) (defined in sc::Function)sc::Function
operator=(const SavableState &) (defined in sc::SavableState)sc::SavableState
operator=(const DescribedClass &) (defined in sc::DescribedClass)sc::DescribedClass
operator=(const RefCount &) (defined in sc::RefCount)sc::RefCountinlineprotected
orbital(const SCVector3 &r, int iorb, const RefSCMatrix &orbs) (defined in sc::Wavefunction)sc::Wavefunction
orbital_density(const SCVector3 &r, int iorb, const RefSCMatrix &orbs, double *orbval=0) (defined in sc::Wavefunction)sc::Wavefunction
orbitals(const SCVector3 &r, const RefSCMatrix &orbs, RefSCVector &values) (defined in sc::Wavefunction)sc::Wavefunction
orbitals(const Ref< OrbitalSpace > &orbs, const std::vector< SCVector3 > &r, std::vector< double > &values) (defined in sc::Wavefunction)sc::Wavefunctionstatic
orthog_method() constsc::Wavefunction
oso_dimension()sc::Wavefunction
overlap()sc::Wavefunctionvirtual
overlap_cs_grad(double *WHF, double *WMP2, double **hf_ginter, double **ginter) (defined in sc::MBPT2)sc::MBPT2protected
print(std::ostream &o=ExEnv::out0()) constsc::MBPT2virtual
print_desired_accuracy(std::ostream &=ExEnv::out0()) constsc::Function
print_molecule_when_changed_ (defined in sc::MolecularEnergy)sc::MolecularEnergyprotected
print_natom_3(const RefSCVector &, const char *t=0, std::ostream &o=ExEnv::out0()) constsc::MolecularEnergy
print_natom_3(double **, const char *t=0, std::ostream &o=ExEnv::out0()) const (defined in sc::MolecularEnergy)sc::MolecularEnergy
print_natom_3(double *, const char *t=0, std::ostream &o=ExEnv::out0()) const (defined in sc::MolecularEnergy)sc::MolecularEnergy
print_percent_ (defined in sc::MBPT2)sc::MBPT2protected
purge()sc::MolecularEnergyvirtual
ref() (defined in sc::MBPT2)sc::MBPT2inline
ref_energy() (defined in sc::MBPT2)sc::MBPT2
ref_energy_gradient() (defined in sc::MBPT2)sc::MBPT2
ref_to_mp2_acc() (defined in sc::MBPT2)sc::MBPT2inlineprotectedstatic
RefCount() (defined in sc::RefCount)sc::RefCountinlineprotected
RefCount(const RefCount &) (defined in sc::RefCount)sc::RefCountinlineprotected
reference()sc::RefCountinline
reference_ (defined in sc::MBPT2)sc::MBPT2protected
restart_ecorr_ (defined in sc::MBPT2)sc::MBPT2protected
restart_orbital_memgrp_ (defined in sc::MBPT2)sc::MBPT2protected
restart_orbital_v1_ (defined in sc::MBPT2)sc::MBPT2protected
restore_state(StateIn &si)sc::SavableStatestatic
s2pdm_contrib(const double *intderbuf, double *PHF, double *P2AO, double **hf_ginter, double **ginter) (defined in sc::MBPT2)sc::MBPT2protected
SavableState() (defined in sc::SavableState)sc::SavableStateprotected
SavableState(const SavableState &) (defined in sc::SavableState)sc::SavableStateprotected
SavableState(StateIn &)sc::SavableStateprotected
save_data_state(StateOut &)sc::MBPT2virtual
save_object_state(StateOut &)sc::SavableState
save_state(StateOut &)sc::SavableState
save_state(SavableState *s, StateOut &) (defined in sc::SavableState)sc::SavableStatestatic
save_vbase_state(StateOut &)sc::SavableStatevirtual
set_actual_gradient_accuracy(double) (defined in sc::Function)sc::Functionprotectedvirtual
set_actual_hessian_accuracy(double) (defined in sc::Function)sc::Functionprotectedvirtual
set_actual_value_accuracy(double) (defined in sc::Function)sc::Functionprotectedvirtual
set_checkpoint()sc::MolecularEnergy
set_checkpoint_file(const char *) (defined in sc::MolecularEnergy)sc::MolecularEnergy
set_checkpoint_freq(int freq) (defined in sc::MolecularEnergy)sc::MolecularEnergy
set_desired_gradient_accuracy(double acc)sc::MolecularEnergyvirtual
set_desired_hessian_accuracy(double acc) (defined in sc::MolecularEnergy)sc::MolecularEnergyvirtual
set_desired_value_accuracy(double)sc::MBPT2virtual
set_dimension(const RefSCDimension &) (defined in sc::Function)sc::Functionprotectedvirtual
set_energy(double)sc::MolecularEnergyprotectedvirtual
set_gradient(RefSCVector &)sc::MolecularEnergyprotectedvirtual
set_hessian(RefSymmSCMatrix &) (defined in sc::MolecularEnergy)sc::MolecularEnergyprotectedvirtual
set_lindep_tol(double)sc::Wavefunction
set_matrixkit(const Ref< SCMatrixKit > &)sc::Functionprotectedvirtual
set_molgrad(const Ref< MolecularGradient > &molgrad)sc::MolecularEnergy
set_molhess(const Ref< MolecularHessian > &molhess)sc::MolecularEnergy
set_orthog_method(const OverlapOrthog::OrthogMethod &)sc::Wavefunctionvirtual
set_value(double) (defined in sc::Function)sc::Functionprotectedvirtual
set_x(const RefSCVector &)sc::MolecularEnergyvirtual
so_dimension()sc::Wavefunction
so_to_orthog_so()sc::Wavefunction
so_to_orthog_so_inverse()sc::Wavefunction
spin_polarized()sc::Wavefunctioninline
symmetry_changed()sc::MBPT2virtual
symorb_irrep_ (defined in sc::MBPT2)sc::MBPT2protected
symorb_num_ (defined in sc::MBPT2)sc::MBPT2protected
tbint_ (defined in sc::MBPT2)sc::MBPT2protected
tbintder_ (defined in sc::MBPT2)sc::MBPT2protected
tbints_ (defined in sc::MBPT2)sc::MBPT2protected
thr_ (defined in sc::MBPT2)sc::MBPT2protected
throw_if_tolerance_exceeded() constsc::Functionvirtual
throw_if_tolerance_exceeded_ (defined in sc::Function)sc::Functionprotected
total_charge() constsc::Wavefunction
unlock_ptr() constsc::RefCount
unmanage()sc::RefCountinline
use_locks(bool inVal)sc::RefCount
value()sc::Functionvirtual
value_sc::Functionprotected
value_implemented() constsc::MBPT2virtual
value_needed() constsc::Function
value_result() (defined in sc::Function)sc::Functioninline
Wavefunction(StateIn &) (defined in sc::Wavefunction)sc::Wavefunction
Wavefunction(const Ref< KeyVal > &)sc::Wavefunction
writeorbitals()sc::Wavefunction
x_sc::Functionprotected
x_to_molecule() (defined in sc::MolecularEnergy)sc::MolecularEnergyprotected
~Compute() (defined in sc::Compute)sc::Computevirtual
~DescribedClass() (defined in sc::DescribedClass)sc::DescribedClassvirtual
~Function() (defined in sc::Function)sc::Functionvirtual
~MBPT2() (defined in sc::MBPT2)sc::MBPT2
~MolecularEnergy() (defined in sc::MolecularEnergy)sc::MolecularEnergy
~RefCount() (defined in sc::RefCount)sc::RefCountvirtual
~SavableState() (defined in sc::SavableState)sc::SavableStatevirtual
~Wavefunction() (defined in sc::Wavefunction)sc::Wavefunctionvirtual
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