Searched refs:AOtoO (Results 1 – 2 of 2) sorted by relevance
| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/xrs/ |
| H A D | main.cpp | 279 arma::mat AOtoO; in augmented_solution() local
281 AOtoO=project_orbitals(sol.Ca,basis,augbas); in augmented_solution()
283 AOtoO=project_orbitals(sol.Cb,basis,augbas); in augmented_solution()
294 arma::mat H_MO=arma::trans(AOtoO.cols(nocc,AOtoO.n_cols-1))*H*AOtoO.cols(nocc,AOtoO.n_cols-1); in augmented_solution()
313 Ea.zeros(AOtoO.n_cols); in augmented_solution()
320 Ea.subvec(nocc,AOtoO.n_cols-1)=Eval; in augmented_solution()
324 Ca.zeros(Ntot,AOtoO.n_cols); in augmented_solution()
326 Ca.submat(0,0,Nbf-1,nocc-1)=AOtoO.submat(0,0,Nbf-1,nocc-1); in augmented_solution()
328 Ca.cols(nocc,AOtoO.n_cols-1)=AOtoO.cols(nocc,AOtoO.n_cols-1)*Evec; in augmented_solution()
|
| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/xrs/ |
| H A D | main.cpp | 278 arma::mat AOtoO; in augmented_solution() local
280 AOtoO=project_orbitals(sol.Ca,basis,augbas); in augmented_solution()
282 AOtoO=project_orbitals(sol.Cb,basis,augbas); in augmented_solution()
293 arma::mat H_MO=arma::trans(AOtoO.cols(nocc,AOtoO.n_cols-1))*H*AOtoO.cols(nocc,AOtoO.n_cols-1); in augmented_solution()
312 Ea.zeros(AOtoO.n_cols); in augmented_solution()
319 Ea.subvec(nocc,AOtoO.n_cols-1)=Eval; in augmented_solution()
323 Ca.zeros(Ntot,AOtoO.n_cols); in augmented_solution()
325 Ca.submat(0,0,Nbf-1,nocc-1)=AOtoO.submat(0,0,Nbf-1,nocc-1); in augmented_solution()
327 Ca.cols(nocc,AOtoO.n_cols-1)=AOtoO.cols(nocc,AOtoO.n_cols-1)*Evec; in augmented_solution()
|