admmq_k (reference) in projects: dports

Searched refs:admmq_k (Results 1 – 2 of 2) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A D	atom_admm_methods.F	76 admm_xcmatb, admmq_k, ovlap, ref_k, ref_xcmat, ref_xcmata, ref_xcmatb, sinv, siref, tmat local 212 ALLOCATE (admmq_k(1:na, 1:na, 0:lmat)) 240 admmq_k = 0.0_dp 241 CALL eeri_contract(admmq_k, admm_int%eeri, admmq_orbs%pmat, admm_basis%nbas) 242 admmq_k_energy = 0.5_dp*atom_trace(admmq_k, admmq_orbs%pmat) 294 admmq_k = 0.0_dp 295 CALL eeri_contract(admmq_k, admm_int%eeri, admmq_orbs%pmata, admm_basis%nbas) 296 admmq_k_energy = atom_trace(admmq_k, admmq_orbs%pmata) 297 admmq_k = 0.0_dp 299 admmq_k_energy = admmq_k_energy + atom_trace(admmq_k, admmq_orbs%pmatb) [all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A D	atom_admm_methods.F	76 admm_xcmatb, admmq_k, ovlap, ref_k, ref_xcmat, ref_xcmata, ref_xcmatb, sinv, siref, tmat local 212 ALLOCATE (admmq_k(1:na, 1:na, 0:lmat)) 240 admmq_k = 0.0_dp 241 CALL eeri_contract(admmq_k, admm_int%eeri, admmq_orbs%pmat, admm_basis%nbas) 242 admmq_k_energy = 0.5_dp*atom_trace(admmq_k, admmq_orbs%pmat) 294 admmq_k = 0.0_dp 295 CALL eeri_contract(admmq_k, admm_int%eeri, admmq_orbs%pmata, admm_basis%nbas) 296 admmq_k_energy = atom_trace(admmq_k, admmq_orbs%pmata) 297 admmq_k = 0.0_dp 299 admmq_k_energy = admmq_k_energy + atom_trace(admmq_k, admmq_orbs%pmatb) [all …]