/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_scf_diagonalization.F | 139 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 …]
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H A D | ct_types.F | 99 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
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H A D | qs_tddfpt2_utils.F | 118 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
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H A D | optbas_opt_utils.F | 41 SUBROUTINE evaluate_energy(mos, matrix_ks, S_inv_orb, Q, tmp1, energy) argument 43 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks local
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H A D | dm_ls_scf_methods.F | 379 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
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H A D | qs_ot_scf.F | 350 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
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H A D | ec_env_types.F | 76 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks component
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H A D | qs_tddfpt_module.F | 133 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks local
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H A D | qs_mom_methods.F | 375 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
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H A D | qs_energy_matrix_w.F | 73 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, matrix_w, & local
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H A D | preconditioner.F | 289 SUBROUTINE prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, & argument 296 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s local
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H A D | qs_energy_utils.F | 97 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
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_scf_diagonalization.F | 139 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 …]
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H A D | ct_types.F | 99 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
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H A D | optbas_opt_utils.F | 41 SUBROUTINE evaluate_energy(mos, matrix_ks, S_inv_orb, Q, tmp1, energy) argument 43 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks local
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H A D | dm_ls_scf_methods.F | 379 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
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H A D | qs_ot_scf.F | 350 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
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H A D | qs_tddfpt_module.F | 133 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks local
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H A D | hfx_admm_utils.F | 205 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
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H A D | qs_mom_methods.F | 375 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
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H A D | qs_energy_matrix_w.F | 73 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, matrix_w, & local
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/emd/ |
H A D | rt_hfx_utils.F | 107 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
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H A D | rt_propagator_init.F | 87 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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/dports/science/cp2k-data/cp2k-7.1.0/src/emd/ |
H A D | rt_hfx_utils.F | 107 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
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H A D | rt_propagator_init.F | 87 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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