6 #ifndef _chemistry_qc_psi_psiwfn_h 7 #define _chemistry_qc_psi_psiwfn_h 9 #include <chemistry/qc/wfn/wfn.h> 10 #include <chemistry/qc/psi/psiexenv.h> 24 int* read_occ(
const Ref<KeyVal> &keyval,
const char *name,
int nirrep);
83 enum RefType {rhf, hsoshf, uhf};
85 virtual PsiSCF::RefType
reftype()
const =0;
101 int gradient_implemented()
const {
return 1;};
102 PsiSCF::RefType
reftype()
const {
return rhf;};
118 int gradient_implemented()
const {
return 1;};
119 PsiSCF::RefType
reftype()
const {
return hsoshf;};
135 int gradient_implemented()
const {
return 1;};
136 PsiSCF::RefType
reftype()
const {
return uhf;};
152 int gradient_implemented()
const;
169 int gradient_implemented()
const;
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
void write_basic_input(int conv)
Writes out Psi input file entries specific to this PsiWavefunction.
PsiWavefunction is an abstract base for all Psi wave functions.
Definition: psiwfn.h:20
void write_input(int conv)
Prepares a complete Psi input file. The input file is assumed to have been opened.
void write_input(int conv)
Prepares a complete Psi input file. The input file is assumed to have been opened.
void write_input(int conv)
Prepares a complete Psi input file. The input file is assumed to have been opened.
PsiCCSD_T is a concrete implementation of Psi CCSD(T) wave function.
Definition: psiwfn.h:158
int spin_polarized()
Return 1 if the alpha density is not equal to the beta density.
Definition: psiwfn.h:134
Serializes objects that derive from SavableState.
Definition: stateout.h:61
PsiWavefunction(const Ref< KeyVal > &)
The KeyVal constructor.
int spin_polarized()
Return 1 if the alpha density is not equal to the beta density.
Definition: psiwfn.h:100
RefSymmSCMatrix density()
Returns the SO density.
int spin_polarized()
Return 1 if the alpha density is not equal to the beta density.
Definition: psiwfn.h:151
void write_input(int conv)
Prepares a complete Psi input file. The input file is assumed to have been opened.
PsiHSOSHF is a concrete implementation of Psi ROHF wave function.
Definition: psiwfn.h:108
PsiCLHF is a concrete implementation of Psi RHF wave function.
Definition: psiwfn.h:91
A template class that maintains references counts.
Definition: ref.h:332
virtual PsiSCF::RefType reftype() const =0
Returns the PsiSCF::RefType of this particular Psi SCF wave function.
int spin_polarized()
Return 1 if the alpha density is not equal to the beta density.
Definition: psiwfn.h:117
The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization. ...
Definition: matrix.h:261
int spin_polarized()
Return 1 if the alpha density is not equal to the beta density.
Definition: psiwfn.h:168
virtual void write_input(int conv)=0
Prepares a complete Psi input file. The input file is assumed to have been opened.
void compute()
Recompute at least the results that have compute true and are not already computed.
Restores objects that derive from SavableState.
Definition: statein.h:70
void write_basic_input(int conv)
Writes out Psi input file entries specific to this PsiWavefunction.
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
int nelectron()
Returns the number of electrons.
static std::ostream & out0()
Return an ostream that writes from node 0.
Ref< PsiExEnv > get_psi_exenv() const
Return an associated PsiExEnv object.
Definition: psiwfn.h:68
A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet.
Definition: wfn.h:48
PsiSCF::RefType reftype() const
Returns the PsiSCF::RefType of this particular Psi SCF wave function.
Definition: psiwfn.h:136
PsiCCSD is a concrete implementation of Psi CCSD wave function.
Definition: psiwfn.h:142
void write_basic_input(int conv)
Writes out Psi input file entries specific to this PsiWavefunction.
PsiUHF is a concrete implementation of Psi UHF wave function.
Definition: psiwfn.h:125
PsiSCF::RefType reftype() const
Returns the PsiSCF::RefType of this particular Psi SCF wave function.
Definition: psiwfn.h:102
Ref< PsiInput > get_psi_input() const
Return an associated PsiInput object.
Definition: psiwfn.h:70
PsiSCF is an abstract base for all Psi SCF wave functions.
Definition: psiwfn.h:76
virtual void write_basic_input(int conv)
Writes out Psi input file entries specific to this PsiWavefunction.
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
void print(std::ostream &o=ExEnv::out0()) const
Print information about the object.
PsiSCF::RefType reftype() const
Returns the PsiSCF::RefType of this particular Psi SCF wave function.
Definition: psiwfn.h:119
void write_input(int conv)
Prepares a complete Psi input file. The input file is assumed to have been opened.
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...