Searched defs:ROHF (Results 1 – 12 of 12) sorted by relevance
| /dports/science/bagel/bagel-1.2.2/src/scf/hf/ |
| H A D | rohf.h | 39 ROHF() { } in ROHF() function
|
| H A D | rohf.cc | 33 BOOST_CLASS_EXPORT_IMPLEMENT(ROHF) in BOOST_CLASS_EXPORT_IMPLEMENT() argument
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/ |
| H A D | __init__.py | 38 from .rohf import Gradients as ROHF unknown
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/ |
| H A D | __init__.py | 150 def ROHF(mol, *args): function
|
| H A D | rohf.py | 313 class ROHF(hf.RHF): class
|
| H A D | hf_symm.py | 854 ROHF = SymAdaptedROHF variable
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/ |
| H A D | __init__.py | 36 ROHF = rohf.ROHF variable
|
| H A D | rohf.py | 43 class ROHF(pbchf.RHF, mol_rohf.ROHF): class
|
| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/atom/ |
| H A D | solvers.cpp | 102 …:vector<bf_t> & basis, int Z, uscf_t & sol, double convthr, bool direct, bool ROHF, bool verbose) { in UHF()
|
| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/atom/ |
| H A D | solvers.cpp | 131 …:vector<bf_t> & basis, int Z, uscf_t & sol, double convthr, bool direct, bool ROHF, bool verbose) { in UHF()
|
| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/contrib/ |
| H A D | co-optimize.cpp | 484 ROHF in compute_density_gaussian() enumerator
|
| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/contrib/ |
| H A D | co-optimize.cpp | 484 ROHF in compute_density_gaussian() enumerator
|