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;
91class PsiCLHF:
public PsiSCF {
101 int gradient_implemented()
const {
return 1;};
102 PsiSCF::RefType
reftype()
const {
return rhf;};
108class PsiHSOSHF:
public PsiSCF {
118 int gradient_implemented()
const {
return 1;};
119 PsiSCF::RefType
reftype()
const {
return hsoshf;};
125class PsiUHF:
public PsiSCF {
135 int gradient_implemented()
const {
return 1;};
136 PsiSCF::RefType
reftype()
const {
return uhf;};
152 int gradient_implemented()
const;
169 int gradient_implemented()
const;
static std::ostream & out0()
Return an ostream that writes from node 0.
void write_input(int conv)
Prepares a complete Psi input file. The input file is assumed to have been opened.
int spin_polarized()
Return 1 if the alpha density is not equal to the beta density.
Definition psiwfn.h:168
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_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 ...
int spin_polarized()
Return 1 if the alpha density is not equal to the beta density.
Definition psiwfn.h:151
int spin_polarized()
Return 1 if the alpha density is not equal to the beta density.
Definition psiwfn.h:100
PsiSCF::RefType reftype() const
Returns the PsiSCF::RefType of this particular Psi SCF wave function.
Definition psiwfn.h:102
void write_basic_input(int conv)
Writes out Psi input file entries specific to this PsiWavefunction.
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.
PsiSCF::RefType reftype() const
Returns the PsiSCF::RefType of this particular Psi SCF wave function.
Definition psiwfn.h:119
void write_basic_input(int conv)
Writes out Psi input file entries specific to this PsiWavefunction.
int spin_polarized()
Return 1 if the alpha density is not equal to the beta density.
Definition psiwfn.h:117
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
virtual PsiSCF::RefType reftype() const =0
Returns the PsiSCF::RefType of this particular Psi SCF wave function.
PsiSCF::RefType reftype() const
Returns the PsiSCF::RefType of this particular Psi SCF wave function.
Definition psiwfn.h:136
void write_input(int conv)
Prepares a complete Psi input file. The input file is assumed to have been opened.
int spin_polarized()
Return 1 if the alpha density is not equal to the beta density.
Definition psiwfn.h:134
void write_basic_input(int conv)
Writes out Psi input file entries specific to this PsiWavefunction.
virtual void write_basic_input(int conv)
Writes out Psi input file entries specific to this PsiWavefunction.
RefSymmSCMatrix density()
Returns the SO density.
void compute()
Recompute at least the results that have compute true and are not already computed.
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.
void print(std::ostream &o=ExEnv::out0()) const
Print information about the object.
Ref< PsiExEnv > get_psi_exenv() const
Return an associated PsiExEnv object.
Definition psiwfn.h:68
PsiWavefunction(const Ref< KeyVal > &)
The KeyVal constructor.
Ref< PsiInput > get_psi_input() const
Return an associated PsiInput object.
Definition psiwfn.h:70
virtual void write_input(int conv)=0
Prepares a complete Psi input file. The input file is assumed to have been opened.
The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization.
Definition matrix.h:261
A template class that maintains references counts.
Definition ref.h:332
Restores objects that derive from SavableState.
Definition statein.h:70
Serializes objects that derive from SavableState.
Definition stateout.h:61