sc::PsiExEnv Class Reference
PsiExEnv specifies a Psi calculation. More...
#include <chemistry/qc/psi/psiexenv.h>
Inheritance diagram for sc::PsiExEnv:
Public Member Functions | |
| PsiExEnv (const Ref< KeyVal > &) | |
| Ref< PsiInput > | get_psi_input () const |
| Returns the PsiInput object which PsiExEnv uses. | |
| Ref< PsiFile11 > | get_psi_file11 () const |
| Returns the PsiFile11 object which PsiExEnv uses. | |
| void | run_psi () |
| Executes Psi input+driver. | |
| void | run_psi_module (const char *) |
| Executes a Psi module. Throws if psi fails. | |
| string | get_cwd () const |
| Returns current working directory. | |
| string | get_fileprefix () const |
| Returns the Psi file prefix. | |
| int | get_nscratch () const |
| Returns the number of scratch locations. | |
| string | get_scratch (int i) const |
| Returns the ith scratch location. | |
| psi::PSIO & | psio () |
| Returns an instance of psi::PSIO. | |
| psi::Chkpt & | chkpt () |
| Returns an instance of psi::Chkpt. | |
| void | print (std::ostream &o=ExEnv::out0()) const |
| Print the object. | |
Detailed Description
PsiExEnv specifies a Psi calculation.The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/psi/psiexenv.h