actual_gradient_accuracy() const (defined in Function) | Function | [virtual] |
actual_hessian_accuracy() const (defined in Function) | Function | [virtual] |
actual_value_accuracy() const | Function | [virtual] |
algorithm_ (defined in MBPT2) | MBPT2 | [protected] |
alpha_ao_density() | Wavefunction | [virtual] |
alpha_density() | Wavefunction | [virtual] |
ao_density() | Wavefunction | [virtual] |
ao_dimension() | Wavefunction | |
basis() const | Wavefunction | |
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() const | DescribedClass | |
class_name() const | DescribedClass | |
class_version() const | DescribedClass | |
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() const | Function | [virtual] |
dim_ | Function | [protected] |
dimension() const | Function | |
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() const | RefCount | |
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() const | RefCount | [inline] |
matrixkit() const | Function | |
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() const | RefCount | [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 name | Wavefunction | |
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()) const | MBPT2 | [virtual] |
print_molecule_when_changed_ (defined in MolecularEnergy) | MolecularEnergy | [protected] |
print_natom_3(const RefSCVector &, const char *t=0, std::ostream &o=ExEnv::out()) const | MolecularEnergy | |
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() const | RefCount | |
unmanage() | RefCount | [inline] |
use_locks(bool inVal) | RefCount | |
value() | Function | [virtual] |
value_ | Function | [protected] |
value_implemented() const | MBPT2 | [virtual] |
value_needed() const | Function | |
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] |