| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | admm_utils.F | 50 SUBROUTINE admm_correct_for_eigenvalues(ispin, admm_env, ks_matrix) argument
52 TYPE(admm_type), POINTER :: admm_env local
124 SUBROUTINE admm_uncorrect_for_eigenvalues(ispin, admm_env, ks_matrix) argument
126 TYPE(admm_type), POINTER :: admm_env local
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| H A D | admm_methods.F | 146 TYPE(admm_type), POINTER :: admm_env local
290 TYPE(admm_type), POINTER :: admm_env local
344 TYPE(admm_type), POINTER :: admm_env local
447 TYPE(admm_type), POINTER :: admm_env local
488 TYPE(admm_type), POINTER :: admm_env local
531 TYPE(admm_type), POINTER :: admm_env local
573 TYPE(admm_type), POINTER :: admm_env local
660 SUBROUTINE purify_mo_cholesky(admm_env, mos, mos_aux_fit) argument
662 TYPE(admm_type), POINTER :: admm_env local
722 SUBROUTINE purify_mo_diag(admm_env, mos, mos_aux_fit) argument
[all …]
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| H A D | rtp_admm_methods.F | 85 TYPE(admm_type), POINTER :: admm_env local
167 SUBROUTINE rtp_admm_calculate_dm(admm_env, rtp_coeff_aux_fit, density_matrix_aux, & argument
169 TYPE(admm_type), POINTER :: admm_env local
207 …SUBROUTINE rtp_admm_fit_mo_coeffs(qs_env, admm_env, admm_control, para_env, matrix_s_aux_fit, matr… argument
211 TYPE(admm_type), POINTER :: admm_env local
279 SUBROUTINE rtp_fit_mo_coeffs_none(qs_env, admm_env, para_env, matrix_s_aux_fit, matrix_s_mixed, & argument
283 TYPE(admm_type), POINTER :: admm_env local
433 TYPE(admm_type), POINTER :: admm_env local
474 SUBROUTINE rt_merge_ks_matrix_none(ispin, admm_env, & argument
477 TYPE(admm_type), POINTER :: admm_env local
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| H A D | admm_types.F | 177 SUBROUTINE admm_env_create(admm_env, admm_control, mos, mos_aux_fit, para_env, natoms) argument
178 TYPE(admm_type), POINTER :: admm_env local
366 SUBROUTINE admm_env_release(admm_env) argument
367 TYPE(admm_type), POINTER :: admm_env local
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| H A D | optbas_opt_utils.F | 95 SUBROUTINE evaluate_fval(mos, mos_aux_fit, Q, Snew, admm_env, fval, S_cond_number) argument
98 TYPE(admm_type), POINTER :: admm_env local
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| H A D | response_solver.F | 162 TYPE(admm_type), POINTER :: admm_env local
323 TYPE(admm_type), POINTER :: admm_env local
909 SUBROUTINE admm_projection_derivative(qs_env, admm_env, matrix_hz, matrix_pz) argument
911 TYPE(admm_type), POINTER :: admm_env local
1115 TYPE(admm_type), POINTER :: admm_env local
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| H A D | rt_propagation_forces.F | 346 TYPE(admm_type), POINTER :: admm_env local
379 …SUBROUTINE rt_admm_forces_none(qs_env, admm_env, KS_aux_re, KS_aux_im, matrix_s_aux_fit, matrix_s_… argument
381 TYPE(admm_type), POINTER :: admm_env local
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| H A D | hfx_admm_utils.F | 127 TYPE(admm_type), POINTER :: admm_env local
225 TYPE(admm_type), POINTER :: admm_env local
790 SUBROUTINE create_admm_xc_section(qs_env, xc_section, admm_env) argument
793 TYPE(admm_type), POINTER :: admm_env local
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| H A D | optbas_fenv_manipulation.F | 184 TYPE(admm_type), POINTER :: admm_env local
364 TYPE(admm_type), POINTER :: admm_env local
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| H A D | qs_tddfpt2_methods.F | 114 TYPE(admm_type), POINTER :: admm_env local
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| H A D | qs_environment_types.F | 278 TYPE(admm_type), POINTER :: admm_env component
504 …SUBROUTINE get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_ce…
637 TYPE(admm_type), OPTIONAL, POINTER :: admm_env local
1079 … se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, & argument
1136 TYPE(admm_type), OPTIONAL, POINTER :: admm_env local
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| H A D | qs_force.F | 140 TYPE(admm_type), POINTER :: admm_env local
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| H A D | qs_linres_methods.F | 871 TYPE(admm_type), POINTER :: admm_env local
1519 TYPE(admm_type), POINTER :: admm_env local
1716 TYPE(admm_type), POINTER :: admm_env local
1857 TYPE(admm_type), POINTER :: admm_env local
1989 TYPE(admm_type), POINTER :: admm_env local
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| H A D | qs_mo_methods.F | 919 SUBROUTINE make_mo_eig(mos, nspins, ks_rmpv, scf_control, mo_derivs, admm_env) argument
926 TYPE(admm_type), OPTIONAL, POINTER :: admm_env local
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | admm_utils.F | 50 SUBROUTINE admm_correct_for_eigenvalues(ispin, admm_env, ks_matrix) argument
52 TYPE(admm_type), POINTER :: admm_env local
124 SUBROUTINE admm_uncorrect_for_eigenvalues(ispin, admm_env, ks_matrix) argument
126 TYPE(admm_type), POINTER :: admm_env local
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| H A D | admm_methods.F | 109 TYPE(admm_type), POINTER :: admm_env local
218 TYPE(admm_type), POINTER :: admm_env local
259 TYPE(admm_type), POINTER :: admm_env local
302 TYPE(admm_type), POINTER :: admm_env local
344 TYPE(admm_type), POINTER :: admm_env local
431 SUBROUTINE purify_mo_cholesky(admm_env, mos, mos_aux_fit) argument
433 TYPE(admm_type), POINTER :: admm_env local
493 SUBROUTINE purify_mo_diag(admm_env, mos, mos_aux_fit) argument
495 TYPE(admm_type), POINTER :: admm_env local
559 SUBROUTINE purify_mo_none(admm_env, mos, mos_aux_fit) argument
[all …]
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| H A D | rtp_admm_methods.F | 84 TYPE(admm_type), POINTER :: admm_env local
159 SUBROUTINE rtp_admm_calculate_dm(admm_env, rtp_coeff_aux_fit, density_matrix_aux, & argument
161 TYPE(admm_type), POINTER :: admm_env local
199 …SUBROUTINE rtp_admm_fit_mo_coeffs(qs_env, admm_env, admm_control, para_env, matrix_s_aux_fit, matr… argument
203 TYPE(admm_type), POINTER :: admm_env local
271 SUBROUTINE rtp_fit_mo_coeffs_none(qs_env, admm_env, para_env, matrix_s_aux_fit, matrix_s_mixed, & argument
275 TYPE(admm_type), POINTER :: admm_env local
425 TYPE(admm_type), POINTER :: admm_env local
466 SUBROUTINE rt_merge_ks_matrix_none(ispin, admm_env, & argument
469 TYPE(admm_type), POINTER :: admm_env local
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| H A D | admm_types.F | 150 SUBROUTINE admm_env_create(admm_env, admm_control, mos, mos_aux_fit, para_env, natoms) argument
151 TYPE(admm_type), POINTER :: admm_env local
335 SUBROUTINE admm_env_release(admm_env) argument
336 TYPE(admm_type), POINTER :: admm_env local
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| H A D | optbas_opt_utils.F | 95 SUBROUTINE evaluate_fval(mos, mos_aux_fit, Q, Snew, admm_env, fval, S_cond_number) argument
98 TYPE(admm_type), POINTER :: admm_env local
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| H A D | rt_propagation_forces.F | 346 TYPE(admm_type), POINTER :: admm_env local
379 …SUBROUTINE rt_admm_forces_none(qs_env, admm_env, KS_aux_re, KS_aux_im, matrix_s_aux_fit, matrix_s_… argument
381 TYPE(admm_type), POINTER :: admm_env local
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| H A D | hfx_admm_utils.F | 111 TYPE(admm_type), POINTER :: admm_env local
614 SUBROUTINE create_admm_xc_section(qs_env, xc_section, admm_env) argument
617 TYPE(admm_type), POINTER :: admm_env local
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| H A D | optbas_fenv_manipulation.F | 184 TYPE(admm_type), POINTER :: admm_env local
364 TYPE(admm_type), POINTER :: admm_env local
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| H A D | qs_environment_types.F | 275 TYPE(admm_type), POINTER :: admm_env component
492 …SUBROUTINE get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_ce…
624 TYPE(admm_type), OPTIONAL, POINTER :: admm_env local
1049 … se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, & argument
1105 TYPE(admm_type), OPTIONAL, POINTER :: admm_env local
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| H A D | qs_force.F | 139 TYPE(admm_type), POINTER :: admm_env local
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| H A D | qs_mo_methods.F | 919 SUBROUTINE make_mo_eig(mos, nspins, ks_rmpv, scf_control, mo_derivs, admm_env) argument
926 TYPE(admm_type), OPTIONAL, POINTER :: admm_env local
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