Searched defs:build_core_hamiltonian_matrix (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_core_hamiltonian.F | 158 CHARACTER(LEN=*), PARAMETER :: routineN = 'build_core_hamiltonian_matrix', & argument
159 routineP = moduleN//':'//routineN
161 INTEGER :: handle, ic, img, iw, nder, nders, &
162 nimages, nkind
164 LOGICAL :: norml1, norml2, ofdft, use_arnoldi, &
166 REAL(KIND=dp) :: eps_filter, eps_fit
171 … TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s_aux_fit, matrix_s_aux_fit_vs_orb
172 … TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_p, matrix_s, matrix_t, &
178 POINTER :: sab_aux_fit, sab_aux_fit_vs_orb, &
179 sab_orb, sap_oce
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_core_hamiltonian.F | 158 CHARACTER(LEN=*), PARAMETER :: routineN = 'build_core_hamiltonian_matrix', & argument
159 routineP = moduleN//':'//routineN
161 INTEGER :: handle, ic, img, iw, nder, nders, &
162 nimages, nkind
164 LOGICAL :: norml1, norml2, ofdft, use_arnoldi, &
166 REAL(KIND=dp) :: eps_filter, eps_fit
171 … TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s_aux_fit, matrix_s_aux_fit_vs_orb
172 … TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_p, matrix_s, matrix_t, &
178 POINTER :: sab_aux_fit, sab_aux_fit_vs_orb, &
179 sab_orb, sap_oce
[all …]
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