Searched refs:admm1_orbs (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | atom_admm_methods.F | 205 NULLIFY (admm1_orbs, admm2_orbs, admmq_orbs)
206 CALL create_atom_orbs(admm1_orbs, na, mo)
223 … CALL atom_denmat(admm1_orbs%pmat, admm1_orbs%wfn, admm_basis%nbas, atom%state%occupation, &
227 el1 = atom_trace(admm_int%ovlp, admm1_orbs%pmat)
256 … CALL atom_denmat(admm1_orbs%pmata, admm1_orbs%wfna, admm_basis%nbas, atom%state%occa, &
258 … CALL atom_denmat(admm1_orbs%pmatb, admm1_orbs%wfnb, admm_basis%nbas, atom%state%occb, &
260 admm1_orbs%pmat = admm1_orbs%pmata + admm1_orbs%pmatb
277 el1 = atom_trace(admm_int%ovlp, admm1_orbs%pmat)
334 CALL atom_vxc_lsd(admm_basis, admm1_orbs%pmata, admm1_orbs%pmatb, maxl, xc_pbex, &
342 CALL atom_vxc_lsd(admm_basis, admm1_orbs%pmata, admm1_orbs%pmatb, maxl, xc_optx, &
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | atom_admm_methods.F | 205 NULLIFY (admm1_orbs, admm2_orbs, admmq_orbs)
206 CALL create_atom_orbs(admm1_orbs, na, mo)
223 … CALL atom_denmat(admm1_orbs%pmat, admm1_orbs%wfn, admm_basis%nbas, atom%state%occupation, &
227 el1 = atom_trace(admm_int%ovlp, admm1_orbs%pmat)
256 … CALL atom_denmat(admm1_orbs%pmata, admm1_orbs%wfna, admm_basis%nbas, atom%state%occa, &
258 … CALL atom_denmat(admm1_orbs%pmatb, admm1_orbs%wfnb, admm_basis%nbas, atom%state%occb, &
260 admm1_orbs%pmat = admm1_orbs%pmata + admm1_orbs%pmatb
277 el1 = atom_trace(admm_int%ovlp, admm1_orbs%pmat)
334 CALL atom_vxc_lsd(admm_basis, admm1_orbs%pmata, admm1_orbs%pmatb, maxl, xc_pbex, &
342 CALL atom_vxc_lsd(admm_basis, admm1_orbs%pmata, admm1_orbs%pmatb, maxl, xc_optx, &
[all …]
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