Searched defs:build_fock_matrix_coulomb_lr (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | se_fock_matrix_coulomb.F | 491 CHARACTER(len=*), PARAMETER :: routineN = 'build_fock_matrix_coulomb_lr', & argument
494 INTEGER :: atom_a, ewald_type, forces_g_size, handle, iatom, ikind, ilist, indi, indj, &
495 ispin, itype, iw, jint, natoms, natorb_a, nkind, nlocal_particles, node, nparticle_local, &
496 nspins, size_1c_int
498 LOGICAL :: anag, atener, defined, found, use_virial
500 REAL(KIND=dp) :: e_neut, e_self, energy_glob, &
501 energy_local, enuc, fac, tmp
502 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: forces_g, forces_r
504 REAL(KIND=dp), DIMENSION(3, 3) :: pv_glob, pv_local, qcart
506 REAL(KIND=dp), DIMENSION(:, :), POINTER :: ksa_block_a, pa_block_a
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | se_fock_matrix_coulomb.F | 491 CHARACTER(len=*), PARAMETER :: routineN = 'build_fock_matrix_coulomb_lr', & argument
494 INTEGER :: atom_a, ewald_type, forces_g_size, handle, iatom, ikind, ilist, indi, indj, &
495 ispin, itype, iw, jint, natoms, natorb_a, nkind, nlocal_particles, node, nparticle_local, &
496 nspins, size_1c_int
498 LOGICAL :: anag, atener, defined, found, use_virial
500 REAL(KIND=dp) :: e_neut, e_self, energy_glob, &
501 energy_local, enuc, fac, tmp
502 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: forces_g, forces_r
504 REAL(KIND=dp), DIMENSION(3, 3) :: pv_glob, pv_local, qcart
506 REAL(KIND=dp), DIMENSION(:, :), POINTER :: ksa_block_a, pa_block_a
[all …]
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