Searched defs:atom_admm (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | atom_admm_methods.F | 64 CHARACTER(len=*), PARAMETER :: routineN = 'atom_admm', routineP = moduleN//':'//routineN argument
67 INTEGER :: i, ifun, j, l, m, maxl, mo, n, na, nb, &
70 REAL(KIND=dp) :: admm1_k_energy, admm2_k_energy, admmq_k_energy, dfexc_admm1, dfexc_admm2, &
71 dfexc_admmq, dxc, dxk, el1, el2, elq, elref, fexc_optx_admm1, fexc_optx_admm2, &
72 fexc_optx_admmq, fexc_optx_ref, fexc_pbex_admm1, fexc_pbex_admm2, fexc_pbex_admmq, &
73 fexc_pbex_ref, ref_energy, xsi
75 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: admm1_k, admm2_k, admm_xcmat, admm_xcmata, &
76 admm_xcmatb, admmq_k, ovlap, ref_k, ref_xcmat, ref_xcmata, ref_xcmatb, sinv, siref, tmat
79 TYPE(atom_orbitals), POINTER :: admm1_orbs, admm2_orbs, admmq_orbs, &
82 TYPE(section_vals_type), POINTER :: basis_section, xc_fun, xc_fun_section, &
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | atom_admm_methods.F | 64 CHARACTER(len=*), PARAMETER :: routineN = 'atom_admm', routineP = moduleN//':'//routineN argument
67 INTEGER :: i, ifun, j, l, m, maxl, mo, n, na, nb, &
70 REAL(KIND=dp) :: admm1_k_energy, admm2_k_energy, admmq_k_energy, dfexc_admm1, dfexc_admm2, &
71 dfexc_admmq, dxc, dxk, el1, el2, elq, elref, fexc_optx_admm1, fexc_optx_admm2, &
72 fexc_optx_admmq, fexc_optx_ref, fexc_pbex_admm1, fexc_pbex_admm2, fexc_pbex_admmq, &
73 fexc_pbex_ref, ref_energy, xsi
75 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: admm1_k, admm2_k, admm_xcmat, admm_xcmata, &
76 admm_xcmatb, admmq_k, ovlap, ref_k, ref_xcmat, ref_xcmata, ref_xcmatb, sinv, siref, tmat
79 TYPE(atom_orbitals), POINTER :: admm1_orbs, admm2_orbs, admmq_orbs, &
82 TYPE(section_vals_type), POINTER :: basis_section, xc_fun, xc_fun_section, &
[all …]
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