13 #ifndef included_MPQC_Chemistry_QC_Model_Impl_hh 14 #define included_MPQC_Chemistry_QC_Model_Impl_hh 16 #ifndef included_sidl_cxx_hh 17 #include "sidl_cxx.hh" 19 #ifndef included_MPQC_Chemistry_QC_Model_IOR_h 20 #include "MPQC_Chemistry_QC_Model_IOR.h" 25 #ifndef included_Chemistry_Molecule_hh 26 #include "Chemistry_Molecule.hh" 28 #ifndef included_MPQC_Chemistry_QC_Model_hh 29 #include "MPQC_Chemistry_QC_Model.hh" 31 #ifndef included_sidl_BaseException_hh 32 #include "sidl_BaseException.hh" 34 #ifndef included_sidl_BaseInterface_hh 35 #include "sidl_BaseInterface.hh" 37 #ifndef included_sidl_ClassInfo_hh 38 #include "sidl_ClassInfo.hh" 43 #include <chemistry/qc/wfn/wfn.h> 44 #include "Chemistry_Chemistry_Molecule.hh" 72 Chemistry_QC_Model
self;
76 Chemistry::Chemistry_Molecule molecule_;
89 self(s,
true) { _ctor(); }
110 const ::std::string& keyword,
111 const ::std::string& input
121 const ::std::string& keyword,
122 const ::std::string& filename
132 const ::std::string& keyword,
133 const ::std::string& input,
155 ::Chemistry::Molecule molecule
164 ::Chemistry::Molecule
172 ::sidl::BaseException
214 ::sidl::array<double>
216 ::sidl::BaseException
243 ::sidl::array<double>
245 ::sidl::BaseException
271 ::sidl::array<double>
273 ::sidl::BaseException
Symbol "MPQC.Chemistry_QC_Model" (version 0.2)
Definition: MPQC_Chemistry_QC_Model_Impl.hh:52
int32_t finalize()
This can be called when this Model object is no longer needed.
double get_energy()
user defined non-static method.
double get_hessian_accuracy()
Returns the accuracy to which the Hessian is already computed.
void set_hessian_accuracy(double acc)
Sets the accuracy for subsequent Hessian calculations.
void set_gradient_accuracy(double acc)
Sets the accuracy for subsequent gradient calculations.
void initialize_parsedkeyval(const ::std::string &keyword, const ::std::string &input)
user defined non-static method.
void set_energy_accuracy(double acc)
Sets the accuracy for subsequent energy calculations.
double get_guess_hessian_accuracy()
Returns the accuracy to which the guess Hessian is already computed.
void initialize_parsedkeyval_file(const ::std::string &keyword, const ::std::string &filename)
user defined non-static method.
void set_do_energy(bool doit)
This allows a programmer to request that if any result is computed, then the energy is computed too...
double get_energy_accuracy()
Returns the accuracy to which the energy is already computed.
::sidl::array< double > get_guess_hessian()
Returns a Cartesian guess Hessian.
::Chemistry::Molecule get_molecule()
Returns the molecule.
double get_gradient_accuracy()
Returns the accuracy to which the gradient is already computed.
void set_guess_hessian_accuracy(double acc)
Sets the accuracy for subsequent guess Hessian calculations.
::sidl::array< double > get_gradient()
Returns the Cartesian gradient.
void initialize_aggregatekeyval(const ::std::string &keyword, const ::std::string &input, void *describedclass)
user defined non-static method.
::sidl::array< double > get_hessian()
Returns the Cartesian Hessian.
void initialize_pointer(void *ptr)
user defined non-static method.
void set_molecule(::Chemistry::Molecule molecule)
Set the molecule.