Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 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
17 : USE cp_external_control, ONLY: external_control
18 : USE dm_ls_scf, ONLY: ls_scf
19 : USE energy_corrections, ONLY: energy_correction
20 : USE excited_states, ONLY: excited_state_energy
21 : USE input_constants, ONLY: smeagol_runtype_emtransport
22 : USE input_section_types, ONLY: section_vals_get,&
23 : section_vals_get_subs_vals,&
24 : section_vals_type,&
25 : section_vals_val_get
26 : USE lri_environment_methods, ONLY: lri_print_stat
27 : USE mp2, ONLY: mp2_main
28 : USE qs_active_space_methods, ONLY: active_space_main
29 : USE qs_energy_init, ONLY: qs_energies_init
30 : USE qs_energy_types, ONLY: qs_energy_type
31 : USE qs_energy_utils, ONLY: qs_energies_properties
32 : USE qs_environment_methods, ONLY: qs_env_rebuild_pw_env
33 : USE qs_environment_types, ONLY: get_qs_env,&
34 : qs_environment_type
35 : USE qs_harris_methods, ONLY: harris_energy_correction
36 : USE qs_harris_types, ONLY: harris_type
37 : USE qs_ks_methods, ONLY: qs_ks_update_qs_env
38 : USE qs_matrix_w, ONLY: compute_matrix_w
39 : USE qs_nonscf, ONLY: nonscf
40 : USE qs_scf, ONLY: scf
41 : USE qs_tddfpt2_smearing_methods, ONLY: deallocate_fermi_params
42 : USE scf_control_types, ONLY: scf_control_type
43 : #include "./base/base_uses.f90"
44 :
45 : IMPLICIT NONE
46 :
47 : PRIVATE
48 :
49 : ! *** Global parameters ***
50 :
51 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_energy'
52 :
53 : PUBLIC :: qs_energies
54 :
55 : CONTAINS
56 :
57 : ! **************************************************************************************************
58 : !> \brief Driver routine for QUICKSTEP single point wavefunction optimization.
59 : !> \param qs_env ...
60 : !> \param consistent_energies ...
61 : !> \param calc_forces ...
62 : !> \date 29.10.2002
63 : !> \par History
64 : !> - consistent_energies option added (25.08.2005, TdK)
65 : !> - introduced driver for energy in order to properly decide between
66 : !> SCF or RTP (fschiff 02.09)
67 : !> \author MK
68 : !> \version 1.0
69 : ! **************************************************************************************************
70 29383 : SUBROUTINE qs_energies(qs_env, consistent_energies, calc_forces)
71 : TYPE(qs_environment_type), POINTER :: qs_env
72 : LOGICAL, INTENT(IN), OPTIONAL :: consistent_energies, calc_forces
73 :
74 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_energies'
75 :
76 : INTEGER :: handle
77 : LOGICAL :: do_consistent_energies, &
78 : do_excited_state, loverlap_deltat, &
79 : my_calc_forces, run_rtp
80 : TYPE(dft_control_type), POINTER :: dft_control
81 : TYPE(harris_type), POINTER :: harris_env
82 : TYPE(qs_energy_type), POINTER :: energy
83 : TYPE(scf_control_type), POINTER :: scf_control
84 : TYPE(section_vals_type), POINTER :: excited_state_section
85 :
86 29383 : CALL timeset(routineN, handle)
87 :
88 29383 : my_calc_forces = .FALSE.
89 29383 : IF (PRESENT(calc_forces)) my_calc_forces = calc_forces
90 :
91 29383 : do_consistent_energies = .FALSE.
92 29383 : IF (PRESENT(consistent_energies)) do_consistent_energies = consistent_energies
93 :
94 29383 : CALL qs_env_rebuild_pw_env(qs_env)
95 :
96 29383 : CALL get_qs_env(qs_env=qs_env, run_rtp=run_rtp)
97 29383 : IF (.NOT. run_rtp) THEN
98 :
99 28155 : NULLIFY (dft_control, energy, harris_env)
100 28155 : CALL qs_energies_init(qs_env, my_calc_forces)
101 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, scf_control=scf_control, energy=energy, &
102 28155 : harris_env=harris_env)
103 28155 : IF (ASSOCIATED(harris_env)) THEN
104 28155 : IF (harris_env%direct_density_matrix_energy .AND. my_calc_forces) THEN
105 0 : CPABORT("Forces are not available for the direct fitted-density-matrix energy")
106 : END IF
107 : END IF
108 :
109 : ! *** check if only overlap matrix is needed for couplings
110 28155 : loverlap_deltat = .FALSE.
111 28155 : NULLIFY (excited_state_section)
112 28155 : excited_state_section => section_vals_get_subs_vals(qs_env%input, "DFT%EXCITED_STATES")
113 28155 : CALL section_vals_get(excited_state_section, explicit=do_excited_state)
114 28155 : IF (do_excited_state) THEN
115 : CALL section_vals_val_get(excited_state_section, "OVERLAP_DELTAT", &
116 1176 : l_val=loverlap_deltat)
117 : END IF
118 :
119 : ! *** Perform a SCF run ***
120 28155 : IF (.NOT. loverlap_deltat) THEN
121 28155 : IF (scf_control%non_selfconsistent .AND. .NOT. scf_control%force_scf_calculation) THEN
122 2916 : CALL nonscf(qs_env)
123 25239 : ELSE IF (dft_control%qs_control%do_ls_scf) THEN
124 688 : CALL ls_scf(qs_env)
125 24551 : ELSE IF (dft_control%qs_control%do_almo_scf) THEN
126 122 : CALL almo_entry_scf(qs_env, calc_forces=my_calc_forces)
127 : ELSE
128 : ! current-induced forces
129 24429 : IF (dft_control%smeagol_control%smeagol_enabled .AND. &
130 : dft_control%smeagol_control%run_type == smeagol_runtype_emtransport) THEN
131 0 : dft_control%smeagol_control%emforces = my_calc_forces
132 : END IF
133 :
134 24429 : CALL scf(qs_env)
135 : END IF
136 : END IF
137 :
138 28155 : IF (do_consistent_energies) THEN
139 11302 : CALL qs_ks_update_qs_env(qs_env, calculate_forces=.FALSE., just_energy=.FALSE.)
140 : END IF
141 :
142 28155 : IF (.NOT. (dft_control%qs_control%do_ls_scf .OR. dft_control%qs_control%do_almo_scf)) THEN
143 : ! Compute MP2 energy
144 27269 : CALL qs_energies_mp2(qs_env, my_calc_forces)
145 :
146 27269 : IF (.NOT. ASSOCIATED(qs_env%mp2_env)) THEN
147 : ! do not overwrite w matrix computed by SMEAGOL (current-induced forces)
148 26553 : IF (.NOT. (dft_control%smeagol_control%smeagol_enabled .AND. &
149 : dft_control%smeagol_control%run_type == smeagol_runtype_emtransport)) THEN
150 : ! if calculate forces, time to compute the w matrix
151 26553 : CALL compute_matrix_w(qs_env, my_calc_forces)
152 : END IF
153 : END IF
154 : END IF
155 :
156 : ! Check for energy correction
157 28155 : IF (qs_env%harris_method) THEN
158 64 : CALL harris_energy_correction(qs_env, my_calc_forces)
159 : END IF
160 :
161 : ! Do active space calculation
162 28155 : CALL active_space_main(qs_env)
163 :
164 : ! Check for energy correction
165 28155 : IF (qs_env%energy_correction) THEN
166 698 : CALL energy_correction(qs_env, ec_init=.TRUE., calculate_forces=.FALSE.)
167 : END IF
168 :
169 28155 : IF (.NOT. loverlap_deltat) THEN
170 : ! Calculate energy, response vector and some contributions to the force
171 28155 : CALL qs_energies_properties(qs_env, calc_forces)
172 :
173 : ! Update total energy of the selected excited state
174 28155 : CALL excited_state_energy(qs_env, calculate_forces=.FALSE.)
175 : END IF
176 :
177 28155 : IF (dft_control%tddfpt2_control%do_smearing) THEN
178 2 : IF (.NOT. ASSOCIATED(dft_control%tddfpt2_control%smeared_occup)) THEN
179 0 : CPABORT("Smearing occupation not associated.")
180 : END IF
181 2 : CALL deallocate_fermi_params(dft_control%tddfpt2_control%smeared_occup)
182 : END IF
183 28155 : IF (dft_control%qs_control%lrigpw) THEN
184 60 : CALL lri_print_stat(qs_env)
185 : END IF
186 :
187 : END IF
188 :
189 29383 : CALL timestop(handle)
190 :
191 29383 : END SUBROUTINE qs_energies
192 :
193 : ! **************************************************************************************************
194 : !> \brief Enters the mp2 part of cp2k
195 : !> \param qs_env ...
196 : !> \param calc_forces ...
197 : ! **************************************************************************************************
198 :
199 27269 : SUBROUTINE qs_energies_mp2(qs_env, calc_forces)
200 : TYPE(qs_environment_type), POINTER :: qs_env
201 : LOGICAL, INTENT(IN) :: calc_forces
202 :
203 : LOGICAL :: should_stop
204 :
205 : ! Compute MP2 energy
206 :
207 27269 : IF (ASSOCIATED(qs_env%mp2_env)) THEN
208 :
209 : CALL external_control(should_stop, "MP2", target_time=qs_env%target_time, &
210 716 : start_time=qs_env%start_time)
211 :
212 716 : CALL mp2_main(qs_env=qs_env, calc_forces=calc_forces)
213 : END IF
214 :
215 27269 : END SUBROUTINE qs_energies_mp2
216 :
217 : END MODULE qs_energy
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