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qs_energy.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 ! !
5 ! SPDX-License-Identifier: GPL-2.0-or-later !
6 !--------------------------------------------------------------------------------------------------!
7 
8 ! **************************************************************************************************
9 !> \brief Perform a QUICKSTEP wavefunction optimization (single point)
10 !> \par History
11 !> none
12 !> \author MK (29.10.2002)
13 ! **************************************************************************************************
14 MODULE qs_energy
15  USE almo_scf, ONLY: almo_entry_scf
16  USE cp_control_types, ONLY: dft_control_type
18  USE dm_ls_scf, ONLY: ls_scf
23  section_vals_type,&
26  USE mp2, ONLY: mp2_main
29  USE qs_energy_types, ONLY: qs_energy_type
32  USE qs_environment_types, ONLY: get_qs_env,&
33  qs_environment_type
36  USE qs_scf, ONLY: scf
37 #include "./base/base_uses.f90"
38 
39  IMPLICIT NONE
40 
41  PRIVATE
42 
43 ! *** Global parameters ***
44 
45  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_energy'
46 
47  PUBLIC :: qs_energies
48 
49 CONTAINS
50 
51 ! **************************************************************************************************
52 !> \brief Driver routine for QUICKSTEP single point wavefunction optimization.
53 !> \param qs_env ...
54 !> \param consistent_energies ...
55 !> \param calc_forces ...
56 !> \date 29.10.2002
57 !> \par History
58 !> - consistent_energies option added (25.08.2005, TdK)
59 !> - introduced driver for energy in order to properly decide between
60 !> SCF or RTP (fschiff 02.09)
61 !> \author MK
62 !> \version 1.0
63 ! **************************************************************************************************
64  SUBROUTINE qs_energies(qs_env, consistent_energies, calc_forces)
65  TYPE(qs_environment_type), POINTER :: qs_env
66  LOGICAL, INTENT(IN), OPTIONAL :: consistent_energies, calc_forces
67 
68  CHARACTER(len=*), PARAMETER :: routinen = 'qs_energies'
69 
70  INTEGER :: handle
71  LOGICAL :: do_consistent_energies, &
72  do_excited_state, loverlap_deltat, &
73  my_calc_forces, run_rtp
74  TYPE(dft_control_type), POINTER :: dft_control
75  TYPE(qs_energy_type), POINTER :: energy
76  TYPE(section_vals_type), POINTER :: excited_state_section
77 
78  CALL timeset(routinen, handle)
79 
80  my_calc_forces = .false.
81  IF (PRESENT(calc_forces)) my_calc_forces = calc_forces
82 
83  do_consistent_energies = .false.
84  IF (PRESENT(consistent_energies)) do_consistent_energies = consistent_energies
85 
86  CALL qs_env_rebuild_pw_env(qs_env)
87 
88  CALL get_qs_env(qs_env=qs_env, run_rtp=run_rtp)
89  IF (.NOT. run_rtp) THEN
90 
91  NULLIFY (dft_control, energy)
92  CALL qs_energies_init(qs_env, my_calc_forces)
93  CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, energy=energy)
94 
95  ! *** check if only overlap matrix is needed for couplings
96  loverlap_deltat = .false.
97  NULLIFY (excited_state_section)
98  excited_state_section => section_vals_get_subs_vals(qs_env%input, "DFT%EXCITED_STATES")
99  CALL section_vals_get(excited_state_section, explicit=do_excited_state)
100  IF (do_excited_state) THEN
101  CALL section_vals_val_get(excited_state_section, "OVERLAP_DELTAT", &
102  l_val=loverlap_deltat)
103  END IF
104 
105  ! *** Perform a SCF run ***
106  IF (.NOT. loverlap_deltat) THEN
107  IF (dft_control%qs_control%do_ls_scf) THEN
108  CALL ls_scf(qs_env=qs_env)
109  ELSE IF (dft_control%qs_control%do_almo_scf) THEN
110  CALL almo_entry_scf(qs_env=qs_env, calc_forces=my_calc_forces)
111  ELSE
112  CALL scf(qs_env=qs_env)
113  END IF
114  END IF
115 
116  IF (do_consistent_energies) THEN
117  CALL qs_ks_update_qs_env(qs_env, calculate_forces=.false., just_energy=.false.)
118  END IF
119 
120  IF (.NOT. (dft_control%qs_control%do_ls_scf .OR. dft_control%qs_control%do_almo_scf)) THEN
121  ! Compute MP2 energy
122  CALL qs_energies_mp2(qs_env, my_calc_forces)
123 
124  IF (.NOT. ASSOCIATED(qs_env%mp2_env)) THEN
125  ! if calculate forces, time to compute the w matrix
126  CALL qs_energies_compute_matrix_w(qs_env, my_calc_forces)
127  END IF
128 
129  END IF
130 
131  ! Do active space calculation
132  CALL active_space_main(qs_env)
133 
134  ! Check for energy correction
135  IF (qs_env%energy_correction) THEN
136  CALL energy_correction(qs_env, ec_init=.true., calculate_forces=.false.)
137  END IF
138 
139  IF (.NOT. loverlap_deltat) THEN
140  CALL qs_energies_properties(qs_env, calc_forces)
141 
142  CALL excited_state_energy(qs_env, calculate_forces=.false.)
143  END IF
144 
145  IF (dft_control%qs_control%lrigpw) THEN
146  CALL lri_print_stat(qs_env)
147  END IF
148 
149  END IF
150 
151  CALL timestop(handle)
152 
153  END SUBROUTINE qs_energies
154 
155 ! **************************************************************************************************
156 !> \brief Enters the mp2 part of cp2k
157 !> \param qs_env ...
158 !> \param calc_forces ...
159 ! **************************************************************************************************
160 
161  SUBROUTINE qs_energies_mp2(qs_env, calc_forces)
162  TYPE(qs_environment_type), POINTER :: qs_env
163  LOGICAL, INTENT(IN) :: calc_forces
164 
165  LOGICAL :: should_stop
166 
167  ! Compute MP2 energy
168 
169  IF (ASSOCIATED(qs_env%mp2_env)) THEN
170 
171  CALL external_control(should_stop, "MP2", target_time=qs_env%target_time, &
172  start_time=qs_env%start_time)
173 
174  CALL mp2_main(qs_env=qs_env, calc_forces=calc_forces)
175  END IF
176 
177  END SUBROUTINE qs_energies_mp2
178 
179 END MODULE qs_energy
Routines for all ALMO-based SCF methods 'RZK-warning' marks unresolved issues.
Definition: almo_scf.F:15
subroutine, public almo_entry_scf(qs_env, calc_forces)
The entry point into ALMO SCF routines.
Definition: almo_scf.F:123
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Routines to handle the external control of CP2K.
subroutine, public external_control(should_stop, flag, globenv, target_time, start_time, force_check)
External manipulations during a run : when the <PROJECT_NAME>.EXIT_$runtype command is sent the progr...
Routines for a linear scaling quickstep SCF run based on the density matrix.
Definition: dm_ls_scf.F:15
subroutine, public ls_scf(qs_env)
perform an linear scaling scf procedure: entry point
Definition: dm_ls_scf.F:108
Routines for an energy correction on top of a Kohn-Sham calculation.
subroutine, public energy_correction(qs_env, ec_init, calculate_forces)
Energy Correction to a Kohn-Sham simulation Available energy corrections: (1) Harris energy functiona...
Routines for total energy and forces of excited states.
subroutine, public excited_state_energy(qs_env, calculate_forces)
Excited state energy and forces.
objects that represent the structure of input sections and the data contained in an input section
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Calculates integral matrices for LRIGPW method lri : local resolution of the identity.
subroutine, public lri_print_stat(qs_env, ltddfpt, tddfpt_lri_env)
...
Routines to calculate MP2 energy.
Definition: mp2.F:14
subroutine, public mp2_main(qs_env, calc_forces)
the main entry point for MP2 calculations
Definition: mp2.F:113
Determine active space Hamiltonian.
subroutine, public active_space_main(qs_env)
Main method for determining the active space Hamiltonian.
Utility subroutine for qs energy calculation.
subroutine, public qs_energies_init(qs_env, calc_forces)
Refactoring of qs_energies_scf. Driver routine for the initial setup and calculations for a qs energy...
Utility subroutine for qs energy calculation.
subroutine, public qs_energies_properties(qs_env, calc_forces)
Refactoring of qs_energies_scf. Moves computation of properties into separate subroutine.
Perform a QUICKSTEP wavefunction optimization (single point)
Definition: qs_energy.F:14
subroutine, public qs_energies(qs_env, consistent_energies, calc_forces)
Driver routine for QUICKSTEP single point wavefunction optimization.
Definition: qs_energy.F:65
qs_environment methods that use many other modules
subroutine, public qs_env_rebuild_pw_env(qs_env)
rebuilds the pw_env in the given qs_env, allocating it if necessary
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_RI_aux_kp, matrix_s, matrix_s_RI_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, WannierCentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
Definition: qs_ks_methods.F:22
subroutine, public qs_ks_update_qs_env(qs_env, calculate_forces, just_energy, print_active)
updates the Kohn Sham matrix of the given qs_env (facility method)
Utility subroutine for qs energy calculation.
Definition: qs_matrix_w.F:14
subroutine, public qs_energies_compute_matrix_w(qs_env, calc_forces)
Refactoring of qs_energies_scf. Moves computation of matrix_w into separate subroutine.
Definition: qs_matrix_w.F:62
Routines for the Quickstep SCF run.
Definition: qs_scf.F:47
subroutine, public scf(qs_env, has_converged, total_scf_steps)
perform an scf procedure in the given qs_env
Definition: qs_scf.F:201