sc::PsiChkpt Class Reference
PsiChkpt know to read data from Psi checkpoint file and convert it to conform to the representations expected in MPQC. More...
#include <chemistry/qc/psi/psiexenv.h>
Inheritance diagram for sc::PsiChkpt:
Public Member Functions | |
| PsiChkpt (const Ref< PsiExEnv > &exenv, const Ref< Integral > &integral, int debug) | |
| Assume environment described by exenv; integrals specifies the basis set and the factory with conventions compatible with Psi. | |
| int | debug () const |
| const Ref< PsiExEnv > & | exenv () const |
| const Ref< Integral > & | integral () const |
| bool | have_spin_unrestricted_mos () const |
| are there spin-specific orbitals? | |
| RefDiagSCMatrix | evals (SpinCase1 s, bool spin_restricted=true) const |
| read the orbital energies for spincase s and return as a diagonal matrix | |
| RefSCMatrix | coefs (SpinCase1 s, bool spin_restricted=true) const |
| read the orbital coefficients for spincase s | |
| std::vector< std::pair< unsigned int, unsigned int > > | shell_map () const |
| Returns a map from shells in Psi3 basis to std::pair<shell,contraction> in MPQC basis (note that Psi3 does not handle general contractions) | |
| std::vector< unsigned int > | ao_map () const |
| Returns a map from AO in Psi3 basis to AO in MPQC basis. | |
 Public Member Functions inherited from sc::RefCount | |
| size_t | identifier () const |
| Return the unique identifier for this object that can be compared for different objects of different types. More... | |
| int | lock_ptr () const |
| Lock this object. | |
| int | unlock_ptr () const |
| Unlock this object. | |
| void | use_locks (bool inVal) |
| start and stop using locks on this object | |
| refcount_t | nreference () const |
| Return the reference count. | |
| refcount_t | reference () |
| Increment the reference count and return the new count. | |
| refcount_t | dereference () |
| Decrement the reference count and return the new count. | |
| int | managed () const |
| void | unmanage () |
| Turn off the reference counting mechanism for this object. More... | |
Additional Inherited Members | |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
Detailed Description
PsiChkpt know to read data from Psi checkpoint file and convert it to conform to the representations expected in MPQC.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/psi/psiexenv.h