# 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::Function | `[virtual]`
actual_hessian_accuracy() const (defined in sc::Function) | sc::Function | `[virtual]`
actual_value_accuracy() const | sc::Function | `[virtual]`
algorithm_ (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
alpha_ao_density() | sc::Wavefunction | `[virtual]`
alpha_density() | sc::Wavefunction | `[virtual]`
ao_density() | sc::Wavefunction | `[virtual]`
ao_dimension() | sc::Wavefunction |
atom_basis() const | sc::Wavefunction |
atom_basis_coef() const | sc::Wavefunction |
basis() const | sc::Wavefunction |
basis_matrixkit() | sc::Wavefunction |
beta_ao_density() | sc::Wavefunction | `[virtual]`
beta_density() | sc::Wavefunction | `[virtual]`
change_coordinates() | sc::MolecularEnergy | `[virtual]`
charge() | sc::Wavefunction |
checkpoint_file() const (defined in sc::MolecularEnergy) | sc::MolecularEnergy |
checkpoint_freq() const (defined in sc::MolecularEnergy) | sc::MolecularEnergy |
class_desc() const | sc::DescribedClass |
class_name() const | sc::DescribedClass |
class_version() const | sc::DescribedClass |
compute() | sc::MBPT2 | `[protected, virtual]`
Compute() (defined in sc::Compute) | sc::Compute |
compute_cs_batchsize(size_t mem_static, int nocc_act) (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
compute_cs_dynamic_memory(int ni, int nocc_act) (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
compute_cs_grad() (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
compute_hsos_v1() (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
compute_hsos_v2() (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
compute_hsos_v2_lb() (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
compute_v2_memory(int ni, int nfuncmax, int nbfme, int nshell, int ndocc, int nsocc, int nvir, int nproc) (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
copy_orthog_info(const Ref< Wavefunction > &) (defined in sc::Wavefunction) | sc::Wavefunction | `[protected]`
core_hamiltonian() | sc::Wavefunction | `[virtual]`
corr_energy() (defined in sc::MBPT2) | sc::MBPT2 |
corr_energy_gradient() (defined in sc::MBPT2) | sc::MBPT2 |
cphf_epsilon_ (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
cs_cphf(double **scf_vector, double *Laj, double *eigval, RefSCMatrix &P2aj) (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
debug_ (defined in sc::Wavefunction) | sc::Wavefunction | `[protected]`
density() | sc::MBPT2 | `[virtual]`
density(const SCVector3 &) (defined in sc::Wavefunction) | sc::Wavefunction |
density_gradient(const SCVector3 &, double *) (defined in sc::Wavefunction) | sc::Wavefunction |
dereference() | sc::RefCount | `[inline]`
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::Function | `[virtual]`
desired_hessian_accuracy() const (defined in sc::Function) | sc::Function | `[virtual]`
desired_value_accuracy() const | sc::Function | `[virtual]`
dim_ | sc::Function | `[protected]`
dimension() const | sc::Function |
dir_restore_state(StateIn &si, const char *objectname, const char *keyword=0) (defined in sc::SavableState) | sc::SavableState | `[static]`
do_change_coordinates(const Ref< NonlinearTransform > &) | sc::Function | `[protected]`
do_d1_ (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
do_d2_ (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
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::MBPT2 | `[protected]`
dynamic_ (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
eigen(RefDiagSCMatrix &vals, RefSCMatrix &vecs, RefDiagSCMatrix &occs) (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
eliminate_in_gmat_ (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
energy() | sc::MolecularEnergy | `[virtual]`
failure(const char *) (defined in sc::MolecularEnergy) | sc::MolecularEnergy | `[protected]`
form_max_dens(double *DPmat, signed char *maxp) (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
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 |
get_cartesian_gradient() | sc::MolecularEnergy |
get_cartesian_hessian() | sc::MolecularEnergy |
get_cartesian_x() | sc::MolecularEnergy |
get_x() const (defined in sc::Function) | sc::Function | `[inline]`
get_x_no_copy() const (defined in sc::Function) | sc::Function | `[inline]`
get_x_reference() | sc::Function | `[inline, protected]`
gradient() (defined in sc::Function) | sc::Function | `[virtual]`
gradient_ | sc::Function | `[protected]`
gradient_implemented() const (defined in sc::MBPT2) | sc::MBPT2 | `[virtual]`
gradient_needed() const (defined in sc::Function) | sc::Function |
gradient_result() (defined in sc::Function) | sc::Function | `[inline]`
guess_hessian(RefSymmSCMatrix &) | sc::MolecularEnergy | `[virtual]`
hcore_cs_grad(double *PHF, double *PMP2, double **hf_ginter, double **ginter) (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
hessian() | sc::MolecularEnergy | `[virtual]`
hessian_ | sc::Function | `[protected]`
hessian_implemented() const (defined in sc::MolecularEnergy) | sc::MolecularEnergy | `[virtual]`
hessian_needed() const (defined in sc::Function) | sc::Function |
hessian_result() (defined in sc::Function) | sc::Function | `[inline]`
hf_energy_ (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
hf_gradient_ (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
identifier() | sc::Identity | `[inline]`
if_to_checkpoint() const | sc::MolecularEnergy |
init_cs_gmat() (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
init_variables() (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
initial_pg_ (defined in sc::MolecularEnergy) | sc::MolecularEnergy | `[protected]`
intbuf_ (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
integral() | sc::Wavefunction |
inverse_hessian(RefSymmSCMatrix &) (defined in sc::MolecularEnergy) | sc::MolecularEnergy | `[virtual]`
key_restore_state(StateIn &si, const char *keyword) | sc::SavableState | `[static]`
lindep_tol() const | sc::Wavefunction |
lock_ptr() const | sc::RefCount |
make_cs_gmat(RefSymmSCMatrix &Gmat, double *DPmat) (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
make_cs_gmat_new(RefSymmSCMatrix &Gmat, const RefSymmSCMatrix &DPmat) (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
make_g_d_nor(RefSymmSCMatrix &Gmat, double *DPmat, const double *mgdbuff) (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
managed() const (defined in sc::RefCount) | sc::RefCount | `[inline]`
managed() const | sc::RefCount | `[inline]`
matrixkit() const | sc::Function |
matrixkit_ | sc::Function | `[protected]`
max_norb_ (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
max_orthog_res() (defined in sc::Wavefunction) | sc::Wavefunction | `[protected]`
MBPT2(StateIn &) (defined in sc::MBPT2) | sc::MBPT2 |
MBPT2(const Ref< KeyVal > &) | sc::MBPT2 |
mem (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
mem_alloc (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
method_ (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
min_orthog_res() (defined in sc::Wavefunction) | sc::Wavefunction | `[protected]`
moldim() const (defined in sc::MolecularEnergy) | sc::MolecularEnergy | `[virtual]`
molecularcoor() (defined in sc::MolecularEnergy) | sc::MolecularEnergy | `[inline]`
MolecularEnergy(const MolecularEnergy &) (defined in sc::MolecularEnergy) | sc::MolecularEnergy |
MolecularEnergy(const Ref< KeyVal > &) | sc::MolecularEnergy |
MolecularEnergy(StateIn &) (defined in sc::MolecularEnergy) | sc::MolecularEnergy |
molecule() const | sc::Wavefunction | `[virtual]`
molecule_to_x() (defined in sc::MolecularEnergy) | sc::MolecularEnergy | `[protected]`
msg_ (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
nao(double *atom_charges=0) | sc::Wavefunction | `[virtual]`
natural_density() | sc::Wavefunction | `[virtual]`
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::Wavefunction | `[virtual]`
nbasis (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
nelectron() | sc::MBPT2 | `[virtual]`
nfuncmax (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
nfzc (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
nfzcore() const (defined in sc::MBPT2) | sc::MBPT2 | `[inline]`
nfzv (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
nfzvirt() const (defined in sc::MBPT2) | sc::MBPT2 | `[inline]`
nocc (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
noso (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
nreference() const | sc::RefCount | `[inline]`
nsocc (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
nuclear_repulsion_energy() | sc::Wavefunction | `[virtual]`
nuclear_repulsion_energy_gradient(double *g) | sc::Wavefunction |
nuclear_repulsion_energy_gradient(double **g) | sc::Wavefunction | `[virtual]`
nvir (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
obsolete() | sc::MBPT2 | `[virtual]`
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::RefCount | `[inline, protected]`
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 |
orthog_method() const | sc::Wavefunction |
oso_dimension() | sc::Wavefunction |
overlap() | sc::Wavefunction | `[virtual]`
overlap_cs_grad(double *WHF, double *WMP2, double **hf_ginter, double **ginter) (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
print(std::ostream &o=ExEnv::out0()) const | sc::MBPT2 | `[virtual]`
print_molecule_when_changed_ (defined in sc::MolecularEnergy) | sc::MolecularEnergy | `[protected]`
print_natom_3(const RefSCVector &, const char *t=0, std::ostream &o=ExEnv::out0()) const | sc::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::MBPT2 | `[protected]`
ref() (defined in sc::MBPT2) | sc::MBPT2 | `[inline]`
ref_energy() (defined in sc::MBPT2) | sc::MBPT2 |
ref_energy_gradient() (defined in sc::MBPT2) | sc::MBPT2 |
RefCount() (defined in sc::RefCount) | sc::RefCount | `[inline, protected]`
RefCount(const RefCount &) (defined in sc::RefCount) | sc::RefCount | `[inline, protected]`
reference() | sc::RefCount | `[inline]`
reference_ (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
restart_ecorr_ (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
restart_orbital_memgrp_ (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
restart_orbital_v1_ (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
restore_state(StateIn &si) | sc::SavableState | `[static]`
s2pdm_contrib(const double *intderbuf, double *PHF, double *P2AO, double **hf_ginter, double **ginter) (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
SavableState() (defined in sc::SavableState) | sc::SavableState | `[protected]`
SavableState(const SavableState &) (defined in sc::SavableState) | sc::SavableState | `[protected]`
SavableState(StateIn &) | sc::SavableState | `[protected]`
save_data_state(StateOut &) | sc::MBPT2 | `[virtual]`
save_object_state(StateOut &) | sc::SavableState |
save_state(StateOut &) | sc::SavableState |
save_state(SavableState *s, StateOut &) (defined in sc::SavableState) | sc::SavableState | `[static]`
save_vbase_state(StateOut &) | sc::SavableState | `[virtual]`
set_actual_gradient_accuracy(double) (defined in sc::Function) | sc::Function | `[protected, virtual]`
set_actual_hessian_accuracy(double) (defined in sc::Function) | sc::Function | `[protected, virtual]`
set_actual_value_accuracy(double) (defined in sc::Function) | sc::Function | `[protected, virtual]`
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) (defined in sc::Function) | sc::Function | `[virtual]`
set_desired_hessian_accuracy(double) (defined in sc::Function) | sc::Function | `[virtual]`
set_desired_value_accuracy(double) | sc::Function | `[virtual]`
set_dimension(const RefSCDimension &) (defined in sc::Function) | sc::Function | `[protected, virtual]`
set_energy(double) | sc::MolecularEnergy | `[protected, virtual]`
set_gradient(RefSCVector &) | sc::MolecularEnergy | `[protected, virtual]`
set_hessian(RefSymmSCMatrix &) (defined in sc::MolecularEnergy) | sc::MolecularEnergy | `[protected, virtual]`
set_lindep_tol(double) | sc::Wavefunction |
set_matrixkit(const Ref< SCMatrixKit > &) | sc::Function | `[protected, virtual]`
set_orthog_method(const OverlapOrthog::OrthogMethod &) | sc::Wavefunction |
set_value(double) (defined in sc::Function) | sc::Function | `[protected, virtual]`
set_x(const RefSCVector &) | sc::MolecularEnergy | `[virtual]`
so_dimension() | sc::Wavefunction |
so_to_orthog_so() | sc::Wavefunction |
so_to_orthog_so_inverse() | sc::Wavefunction |
spin_polarized() | sc::MBPT2 | `[virtual]`
symmetry_changed() | sc::MBPT2 | `[virtual]`
symorb_irrep_ (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
symorb_num_ (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
tbint_ (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
tbintder_ (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
tbints_ (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
thr_ (defined in sc::MBPT2) | sc::MBPT2 | `[protected]`
unlock_ptr() const | sc::RefCount |
unmanage() | sc::RefCount | `[inline]`
use_locks(bool inVal) | sc::RefCount |
value() | sc::Function | `[virtual]`
value_ | sc::Function | `[protected]`
value_implemented() const | sc::MBPT2 | `[virtual]`
value_needed() const | sc::Function |
value_result() (defined in sc::Function) | sc::Function | `[inline]`
Wavefunction(StateIn &) (defined in sc::Wavefunction) | sc::Wavefunction |
Wavefunction(const Ref< KeyVal > &) | sc::Wavefunction |
x_ | sc::Function | `[protected]`
x_to_molecule() (defined in sc::MolecularEnergy) | sc::MolecularEnergy | `[protected]`
~Compute() (defined in sc::Compute) | sc::Compute | `[virtual]`
~DescribedClass() (defined in sc::DescribedClass) | sc::DescribedClass | `[virtual]`
~Function() (defined in sc::Function) | sc::Function | `[virtual]`
~Identity() (defined in sc::Identity) | sc::Identity | `[virtual]`
~MBPT2() (defined in sc::MBPT2) | sc::MBPT2 |
~MolecularEnergy() (defined in sc::MolecularEnergy) | sc::MolecularEnergy |
~RefCount() (defined in sc::RefCount) | sc::RefCount | `[virtual]`
~SavableState() (defined in sc::SavableState) | sc::SavableState | `[virtual]`
~Wavefunction() (defined in sc::Wavefunction) | sc::Wavefunction | `[virtual]`