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MPQC::ChemistryOpt_CoordinateModel_impl Member List
This is the complete list of members for
MPQC::ChemistryOpt_CoordinateModel_impl
, including all inherited members.
_ctor
() (defined in
MPQC::ChemistryOpt_CoordinateModel_impl
)
MPQC::ChemistryOpt_CoordinateModel_impl
_dtor
() (defined in
MPQC::ChemistryOpt_CoordinateModel_impl
)
MPQC::ChemistryOpt_CoordinateModel_impl
_load
() (defined in
MPQC::ChemistryOpt_CoordinateModel_impl
)
MPQC::ChemistryOpt_CoordinateModel_impl
[static]
checkConvergence
(int32_t &flag)
MPQC::ChemistryOpt_CoordinateModel_impl
ChemistryOpt_CoordinateModel_impl
(struct MPQC_ChemistryOpt_CoordinateModel__object *s) (defined in
MPQC::ChemistryOpt_CoordinateModel_impl
)
MPQC::ChemistryOpt_CoordinateModel_impl
[inline]
finalize
()
MPQC::ChemistryOpt_CoordinateModel_impl
get_coor
()
MPQC::ChemistryOpt_CoordinateModel_impl
get_energy
(::sidl::array< double > x)
MPQC::ChemistryOpt_CoordinateModel_impl
get_energy_and_gradient
(::sidl::array< double > x, double &f,::sidl::array< double > g)
MPQC::ChemistryOpt_CoordinateModel_impl
get_gradient
(::sidl::array< double > x)
MPQC::ChemistryOpt_CoordinateModel_impl
get_hessian
(::sidl::array< double > x)
MPQC::ChemistryOpt_CoordinateModel_impl
get_model
()
MPQC::ChemistryOpt_CoordinateModel_impl
get_n_coor
()
MPQC::ChemistryOpt_CoordinateModel_impl
guess_hessian_solve
(::sidl::array< double > effective_grad,::sidl::array< double > effective_step, void *first_geom)
MPQC::ChemistryOpt_CoordinateModel_impl
initialize
()
MPQC::ChemistryOpt_CoordinateModel_impl
monitor
()
MPQC::ChemistryOpt_CoordinateModel_impl
set_model
(::Chemistry::QC::Model model)
MPQC::ChemistryOpt_CoordinateModel_impl
setServices
(::gov::cca::Services services)
MPQC::ChemistryOpt_CoordinateModel_impl
~ChemistryOpt_CoordinateModel_impl
() (defined in
MPQC::ChemistryOpt_CoordinateModel_impl
)
MPQC::ChemistryOpt_CoordinateModel_impl
[inline, virtual]
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MPQC
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