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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_scf_diagonalization.F139 SUBROUTINE general_eigenproblem(scf_env, mos, matrix_ks, & argument
145 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s local
284 SUBROUTINE do_general_diag(scf_env, mos, matrix_ks, & argument
290 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s local
341 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s local
895 SUBROUTINE do_special_diag(scf_env, mos, matrix_ks, scf_control, & argument
900 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks local
991 SUBROUTINE do_ot_diag(scf_env, mos, matrix_ks, matrix_s, & argument
1099 SUBROUTINE do_roks_diag(scf_env, mos, matrix_ks, matrix_s, & argument
1373 SUBROUTINE do_block_krylov_diag(scf_env, mos, matrix_ks, & argument
[all …]
H A Dct_types.F99 TYPE(dbcsr_type), POINTER :: matrix_ks => NULL() component
213 … p_index_up, p_index_down, q_index_up, q_index_down, matrix_ks, matrix_p, & argument
228 matrix_ks, matrix_p, matrix_qp_template, matrix_pq_template, matrix_t, matrix_v local
335 … p_index_up, p_index_down, q_index_up, q_index_down, matrix_ks, matrix_p, & argument
352 matrix_ks, matrix_p, matrix_qp_template, matrix_pq_template, matrix_t, matrix_v, & local
H A Dqs_tddfpt2_utils.F118 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s local
215 …fpt_init_ground_state_mos(gs_mos, mo_set, nlumo, blacs_env, cholesky_method, matrix_ks, matrix_s, & argument
222 TYPE(dbcsr_type), POINTER :: matrix_ks, matrix_s local
504 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks local
657 SUBROUTINE ev_shift_operator(qs_env, gs_mos, matrix_ks, ev_shift, eos_shift) argument
662 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks local
H A Doptbas_opt_utils.F41 SUBROUTINE evaluate_energy(mos, matrix_ks, S_inv_orb, Q, tmp1, energy) argument
43 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks local
H A Ddm_ls_scf_methods.F379 SUBROUTINE density_matrix_sign(matrix_p, mu, fixed_mu, sign_method, sign_order, matrix_ks, & argument
387 TYPE(dbcsr_type), INTENT(INOUT) :: matrix_ks, matrix_s, matrix_s_inv local
478 … SUBROUTINE density_matrix_sign_fixed_mu(matrix_p, trace, mu, sign_method, sign_order, matrix_ks, & argument
486 TYPE(dbcsr_type), INTENT(INOUT) :: matrix_ks, matrix_s, matrix_s_inv local
614 SUBROUTINE density_matrix_trs4(matrix_p, matrix_ks, matrix_s_sqrt_inv, & argument
620 TYPE(dbcsr_type), INTENT(IN) :: matrix_ks, matrix_s_sqrt_inv local
911 SUBROUTINE density_matrix_tc2(matrix_p, matrix_ks, matrix_s_sqrt_inv, & argument
916 TYPE(dbcsr_type), INTENT(IN) :: matrix_ks, matrix_s_sqrt_inv local
H A Dqs_ot_scf.F350 SUBROUTINE ot_scf_init(mo_array, matrix_s, qs_ot_env, matrix_ks, broyden_adaptive_sigma) argument
355 TYPE(dbcsr_type), POINTER :: matrix_ks local
H A Dec_env_types.F76 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks component
H A Dqs_tddfpt_module.F133 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks local
H A Dqs_mom_methods.F375 SUBROUTINE do_mom_diag(scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step) argument
378 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s local
H A Dqs_energy_matrix_w.F73 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, matrix_w, & local
H A Dpreconditioner.F289 SUBROUTINE prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, & argument
296 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s local
H A Dqs_energy_utils.F97 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, matrix_w, & local
327 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_h, matrix_ks, rho_ao local
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_scf_diagonalization.F139 SUBROUTINE general_eigenproblem(scf_env, mos, matrix_ks, & argument
145 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s local
284 SUBROUTINE do_general_diag(scf_env, mos, matrix_ks, & argument
290 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s local
332 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s local
886 SUBROUTINE do_special_diag(scf_env, mos, matrix_ks, scf_control, & argument
891 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks local
982 SUBROUTINE do_ot_diag(scf_env, mos, matrix_ks, matrix_s, & argument
1090 SUBROUTINE do_roks_diag(scf_env, mos, matrix_ks, matrix_s, & argument
1364 SUBROUTINE do_block_krylov_diag(scf_env, mos, matrix_ks, & argument
[all …]
H A Dct_types.F99 TYPE(dbcsr_type), POINTER :: matrix_ks => NULL() component
213 … p_index_up, p_index_down, q_index_up, q_index_down, matrix_ks, matrix_p, & argument
228 matrix_ks, matrix_p, matrix_qp_template, matrix_pq_template, matrix_t, matrix_v local
335 … p_index_up, p_index_down, q_index_up, q_index_down, matrix_ks, matrix_p, & argument
352 matrix_ks, matrix_p, matrix_qp_template, matrix_pq_template, matrix_t, matrix_v, & local
H A Doptbas_opt_utils.F41 SUBROUTINE evaluate_energy(mos, matrix_ks, S_inv_orb, Q, tmp1, energy) argument
43 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks local
H A Ddm_ls_scf_methods.F379 SUBROUTINE density_matrix_sign(matrix_p, mu, fixed_mu, sign_method, sign_order, matrix_ks, & argument
386 TYPE(dbcsr_type), INTENT(INOUT) :: matrix_ks, matrix_s, matrix_s_inv local
461 … SUBROUTINE density_matrix_sign_fixed_mu(matrix_p, trace, mu, sign_method, sign_order, matrix_ks, & argument
468 TYPE(dbcsr_type), INTENT(INOUT) :: matrix_ks, matrix_s, matrix_s_inv local
554 SUBROUTINE density_matrix_trs4(matrix_p, matrix_ks, matrix_s_sqrt_inv, & argument
560 TYPE(dbcsr_type), INTENT(IN) :: matrix_ks, matrix_s_sqrt_inv local
851 SUBROUTINE density_matrix_tc2(matrix_p, matrix_ks, matrix_s_sqrt_inv, & argument
856 TYPE(dbcsr_type), INTENT(IN) :: matrix_ks, matrix_s_sqrt_inv local
H A Dqs_ot_scf.F350 SUBROUTINE ot_scf_init(mo_array, matrix_s, qs_ot_env, matrix_ks, broyden_adaptive_sigma) argument
355 TYPE(dbcsr_type), POINTER :: matrix_ks local
H A Dqs_tddfpt_module.F133 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks local
H A Dhfx_admm_utils.F205 SUBROUTINE hfx_ks_matrix(qs_env, matrix_ks, rho, energy, calculate_forces, & argument
209 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks local
968 SUBROUTINE tddft_hfx_matrix(matrix_ks, rho_ao, qs_env) argument
969 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, rho_ao local
H A Dqs_mom_methods.F375 SUBROUTINE do_mom_diag(scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step) argument
378 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s local
H A Dqs_energy_matrix_w.F73 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, matrix_w, & local
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/emd/
H A Drt_hfx_utils.F107 SUBROUTINE rebuild_matrices(matrix_p, matrix_ks, sab_orb, matrix_s, nspins) argument
108 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p, matrix_ks local
H A Drt_propagator_init.F87 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: exp_H_new, exp_H_old, matrix_ks, & local
186 SUBROUTINE get_maxabs_eigval(rtp, s_mat, matrix_ks, rtp_control) argument
188 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: s_mat, matrix_ks local
305 SUBROUTINE get_maxabs_eigval_sparse(rtp, s_mat, matrix_ks, rtp_control) argument
307 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: s_mat, matrix_ks local
/dports/science/cp2k-data/cp2k-7.1.0/src/emd/
H A Drt_hfx_utils.F107 SUBROUTINE rebuild_matrices(matrix_p, matrix_ks, sab_orb, matrix_s, nspins) argument
108 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p, matrix_ks local
H A Drt_propagator_init.F87 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: exp_H_new, exp_H_old, matrix_ks, & local
186 SUBROUTINE get_maxabs_eigval(rtp, s_mat, matrix_ks, rtp_control) argument
188 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: s_mat, matrix_ks local
305 SUBROUTINE get_maxabs_eigval_sparse(rtp, s_mat, matrix_ks, rtp_control) argument
307 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: s_mat, matrix_ks local

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