| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | admm_utils.F | 50 SUBROUTINE admm_correct_for_eigenvalues(ispin, admm_env, ks_matrix) argument
53 TYPE(dbcsr_type), POINTER :: ks_matrix local
124 SUBROUTINE admm_uncorrect_for_eigenvalues(ispin, admm_env, ks_matrix) argument
127 TYPE(dbcsr_type), POINTER :: ks_matrix local
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| H A D | se_fock_matrix_dbg.F | 39 SUBROUTINE dbg_energy_coulomb_lr(energy, ks_matrix, nspins, qs_env, matrix_p, & argument
42 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix local
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| H A D | kg_correction.F | 97 SUBROUTINE kg_ekin_subset(qs_env, ks_matrix, ekin_mol, calc_force, do_kernel, pmat_ext, alpha) argument
99 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix local
145 …SUBROUTINE kg_ekin_embed(qs_env, kg_env, ks_matrix, ekin_mol, calc_force, do_kernel, pmat_ext, alp… argument
148 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix local
331 SUBROUTINE kg_ekin_embed_lri(qs_env, kg_env, ks_matrix, ekin_mol, calc_force) argument
334 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix local
497 SUBROUTINE kg_ekin_ri_embed(qs_env, kg_env, ks_matrix, ekin_mol, calc_force) argument
500 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix local
657 SUBROUTINE kg_ekin_atomic(qs_env, ks_matrix, ekin_mol) argument
659 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix local
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| H A D | efield_tb_methods.F | 71 …SUBROUTINE efield_tb_matrix(qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy) argument
74 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix local
120 … SUBROUTINE efield_tb_local(qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy) argument
122 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix local
269 … SUBROUTINE efield_tb_berry(qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy) argument
271 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix local
522 … SUBROUTINE dfield_tb_berry(qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy) argument
524 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix local
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| H A D | xc_adiabatic_utils.F | 65 SUBROUTINE rescale_xc_potential(qs_env, ks_matrix, rho, energy, v_rspace_new, v_tau_rspace, & argument
69 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix local
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| H A D | xtb_ehess.F | 75 SUBROUTINE xtb_coulomb_hessian(qs_env, ks_matrix, charges1, mcharge1, mcharge) argument
78 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix local
300 SUBROUTINE dftb3_diagonal_hessian(qs_env, ks_matrix, mcharge, mcharge1, xgamma) argument
303 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix local
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| H A D | qs_ks_apply_restraints.F | 143 ks_matrix, matrix_s, rho, mulliken_order_p) argument
149 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix, matrix_s local
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| H A D | se_fock_matrix_exchange.F | 75 SUBROUTINE build_fock_matrix_exchange(qs_env, ks_matrix, matrix_p, calculate_forces, & argument
79 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, matrix_p local
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| H A D | qmmm_tb_coulomb.F | 70 SUBROUTINE build_tb_coulomb_qmqm(qs_env, ks_matrix, rho, mcharge, energy, & argument
74 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix local
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| H A D | qs_dftb3_methods.F | 71 SUBROUTINE build_dftb3_diagonal(qs_env, ks_matrix, rho, mcharge, energy, xgamma, zeff, & argument
75 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix local
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| H A D | se_fock_matrix_coulomb.F | 117 SUBROUTINE build_fock_matrix_coulomb(qs_env, ks_matrix, matrix_p, energy, calculate_forces, & argument
121 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, matrix_p local
482 SUBROUTINE build_fock_matrix_coulomb_lr(qs_env, ks_matrix, matrix_p, energy, & argument
486 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, matrix_p local
841 SUBROUTINE build_fock_matrix_coul_lrc(qs_env, ks_matrix, matrix_p, energy, & argument
846 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, matrix_p local
1216 SUBROUTINE build_fock_matrix_coul_lr_r3(qs_env, ks_matrix, matrix_p, energy, calculate_forces) argument
1218 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, matrix_p local
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| H A D | hfx_communication.F | 203 SUBROUTINE distribute_ks_matrix(para_env, full_ks, ks_matrix, number_of_p_entries, & argument
209 TYPE(dbcsr_type), POINTER :: ks_matrix local
312 SUBROUTINE scale_and_add_fock_to_ks_matrix(para_env, qs_env, ks_matrix, irep, & argument
317 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix local
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| H A D | hfx_ri.F | 755 SUBROUTINE hfx_ri_update_ks(qs_env, ri_data, ks_matrix, ehfx, mos, rho_ao, & argument
759 TYPE(dbcsr_p_type), DIMENSION(:, :), INTENT(INOUT) :: ks_matrix local
911 SUBROUTINE hfx_ri_update_ks_mo(qs_env, ri_data, ks_matrix, mo_coeff, & argument
915 TYPE(dbcsr_p_type), DIMENSION(:, :) :: ks_matrix local
1328 SUBROUTINE hfx_ri_update_ks_Pmat(qs_env, ri_data, ks_matrix, rho_ao, & argument
1332 TYPE(dbcsr_p_type), DIMENSION(:, :) :: ks_matrix, rho_ao 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
53 TYPE(dbcsr_type), POINTER :: ks_matrix local
124 SUBROUTINE admm_uncorrect_for_eigenvalues(ispin, admm_env, ks_matrix) argument
127 TYPE(dbcsr_type), POINTER :: ks_matrix local
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| H A D | kg_correction.F | 75 SUBROUTINE kg_ekin_subset(qs_env, ks_matrix, ekin_mol, calc_force) argument
77 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix local
116 SUBROUTINE kg_ekin_embed(qs_env, kg_env, ks_matrix, ekin_mol, calc_force) argument
119 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix local
238 SUBROUTINE kg_ekin_embed_lri(qs_env, kg_env, ks_matrix, ekin_mol, calc_force) argument
241 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix local
404 SUBROUTINE kg_ekin_ri_embed(qs_env, kg_env, ks_matrix, ekin_mol, calc_force) argument
407 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix local
564 SUBROUTINE kg_ekin_atomic(qs_env, ks_matrix, ekin_mol) argument
566 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix local
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| H A D | se_fock_matrix_dbg.F | 39 SUBROUTINE dbg_energy_coulomb_lr(energy, ks_matrix, nspins, qs_env, matrix_p, & argument
42 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix local
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| H A D | efield_tb_methods.F | 71 …SUBROUTINE efield_tb_matrix(qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy) argument
74 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix local
120 … SUBROUTINE efield_tb_local(qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy) argument
122 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix local
269 … SUBROUTINE efield_tb_berry(qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy) argument
271 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix local
521 … SUBROUTINE dfield_tb_berry(qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy) argument
523 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix local
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| H A D | xc_adiabatic_utils.F | 65 SUBROUTINE rescale_xc_potential(qs_env, ks_matrix, rho, energy, v_rspace_new, v_tau_rspace, & argument
69 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix local
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| H A D | xtb_ehess.F | 75 SUBROUTINE xtb_coulomb_hessian(qs_env, ks_matrix, charges1, mcharge1, mcharge) argument
78 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix local
300 SUBROUTINE dftb3_diagonal_hessian(qs_env, ks_matrix, mcharge, mcharge1, xgamma) argument
303 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix local
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| H A D | qs_ks_apply_restraints.F | 143 ks_matrix, matrix_s, rho, mulliken_order_p) argument
149 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix, matrix_s local
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| H A D | se_fock_matrix_exchange.F | 75 SUBROUTINE build_fock_matrix_exchange(qs_env, ks_matrix, matrix_p, calculate_forces, & argument
79 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, matrix_p local
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| H A D | qmmm_tb_coulomb.F | 70 SUBROUTINE build_tb_coulomb_qmqm(qs_env, ks_matrix, rho, mcharge, energy, & argument
74 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix local
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| H A D | qs_dftb3_methods.F | 71 SUBROUTINE build_dftb3_diagonal(qs_env, ks_matrix, rho, mcharge, energy, xgamma, zeff, & argument
75 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix local
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| H A D | se_fock_matrix_coulomb.F | 117 SUBROUTINE build_fock_matrix_coulomb(qs_env, ks_matrix, matrix_p, energy, calculate_forces, & argument
121 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, matrix_p local
482 SUBROUTINE build_fock_matrix_coulomb_lr(qs_env, ks_matrix, matrix_p, energy, & argument
486 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, matrix_p local
841 SUBROUTINE build_fock_matrix_coul_lrc(qs_env, ks_matrix, matrix_p, energy, & argument
846 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, matrix_p local
1216 SUBROUTINE build_fock_matrix_coul_lr_r3(qs_env, ks_matrix, matrix_p, energy, calculate_forces) argument
1218 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, matrix_p local
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| H A D | hfx_communication.F | 203 SUBROUTINE distribute_ks_matrix(para_env, full_ks, ks_matrix, number_of_p_entries, & argument
209 TYPE(dbcsr_type), POINTER :: ks_matrix local
312 SUBROUTINE scale_and_add_fock_to_ks_matrix(para_env, qs_env, ks_matrix, irep, & argument
317 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix local
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