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 29743 : 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 29743 : CALL timeset(routineN, handle)
87 :
88 : ! Alternative electronic solvers must not inherit a previous SCF status.
89 29743 : qs_env%scf_convergence_available = .FALSE.
90 29743 : qs_env%scf_converged = .FALSE.
91 :
92 29743 : my_calc_forces = .FALSE.
93 29743 : IF (PRESENT(calc_forces)) my_calc_forces = calc_forces
94 :
95 29743 : do_consistent_energies = .FALSE.
96 29743 : IF (PRESENT(consistent_energies)) do_consistent_energies = consistent_energies
97 :
98 29743 : CALL qs_env_rebuild_pw_env(qs_env)
99 :
100 29743 : CALL get_qs_env(qs_env=qs_env, run_rtp=run_rtp)
101 29743 : IF (.NOT. run_rtp) THEN
102 :
103 28515 : NULLIFY (dft_control, energy, harris_env)
104 28515 : CALL qs_energies_init(qs_env, my_calc_forces)
105 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, scf_control=scf_control, energy=energy, &
106 28515 : harris_env=harris_env)
107 28515 : IF (ASSOCIATED(harris_env)) THEN
108 28515 : IF (harris_env%direct_density_matrix_energy .AND. my_calc_forces) THEN
109 0 : CPABORT("Forces are not available for the direct fitted-density-matrix energy")
110 : END IF
111 : END IF
112 :
113 : ! *** check if only overlap matrix is needed for couplings
114 28515 : loverlap_deltat = .FALSE.
115 28515 : NULLIFY (excited_state_section)
116 28515 : excited_state_section => section_vals_get_subs_vals(qs_env%input, "DFT%EXCITED_STATES")
117 28515 : CALL section_vals_get(excited_state_section, explicit=do_excited_state)
118 28515 : IF (do_excited_state) THEN
119 : CALL section_vals_val_get(excited_state_section, "OVERLAP_DELTAT", &
120 1210 : l_val=loverlap_deltat)
121 : END IF
122 :
123 : ! *** Perform a SCF run ***
124 28515 : IF (.NOT. loverlap_deltat) THEN
125 28515 : IF (scf_control%non_selfconsistent .AND. .NOT. scf_control%force_scf_calculation) THEN
126 2916 : CALL nonscf(qs_env)
127 25599 : ELSE IF (dft_control%qs_control%do_ls_scf) THEN
128 690 : CALL ls_scf(qs_env)
129 24909 : ELSE IF (dft_control%qs_control%do_almo_scf) THEN
130 122 : CALL almo_entry_scf(qs_env, calc_forces=my_calc_forces)
131 : ELSE
132 : ! current-induced forces
133 24787 : IF (dft_control%smeagol_control%smeagol_enabled .AND. &
134 : dft_control%smeagol_control%run_type == smeagol_runtype_emtransport) THEN
135 0 : dft_control%smeagol_control%emforces = my_calc_forces
136 : END IF
137 :
138 24787 : CALL scf(qs_env)
139 : END IF
140 : END IF
141 :
142 28515 : IF (do_consistent_energies) THEN
143 11302 : CALL qs_ks_update_qs_env(qs_env, calculate_forces=.FALSE., just_energy=.FALSE.)
144 : END IF
145 :
146 28515 : IF (.NOT. (dft_control%qs_control%do_ls_scf .OR. dft_control%qs_control%do_almo_scf)) THEN
147 : ! Compute MP2 energy
148 27627 : CALL qs_energies_mp2(qs_env, my_calc_forces)
149 :
150 27627 : IF (.NOT. ASSOCIATED(qs_env%mp2_env)) THEN
151 : ! do not overwrite w matrix computed by SMEAGOL (current-induced forces)
152 26905 : IF (.NOT. (dft_control%smeagol_control%smeagol_enabled .AND. &
153 : dft_control%smeagol_control%run_type == smeagol_runtype_emtransport)) THEN
154 : ! if calculate forces, time to compute the w matrix
155 26905 : CALL compute_matrix_w(qs_env, my_calc_forces)
156 : END IF
157 : END IF
158 : END IF
159 :
160 : ! Check for energy correction
161 28515 : IF (qs_env%harris_method) THEN
162 64 : CALL harris_energy_correction(qs_env, my_calc_forces)
163 : END IF
164 :
165 : ! Do active space calculation
166 28515 : CALL active_space_main(qs_env)
167 :
168 : ! Check for energy correction
169 28515 : IF (qs_env%energy_correction) THEN
170 698 : CALL energy_correction(qs_env, ec_init=.TRUE., calculate_forces=.FALSE.)
171 : END IF
172 :
173 28515 : IF (.NOT. loverlap_deltat) THEN
174 : ! Calculate energy, response vector and some contributions to the force
175 28515 : CALL qs_energies_properties(qs_env, calc_forces)
176 :
177 : ! Update total energy of the selected excited state
178 28515 : CALL excited_state_energy(qs_env, calculate_forces=.FALSE.)
179 : END IF
180 :
181 28515 : IF (dft_control%tddfpt2_control%do_smearing) THEN
182 2 : IF (.NOT. ASSOCIATED(dft_control%tddfpt2_control%smeared_occup)) THEN
183 0 : CPABORT("Smearing occupation not associated.")
184 : END IF
185 2 : CALL deallocate_fermi_params(dft_control%tddfpt2_control%smeared_occup)
186 : END IF
187 28515 : IF (dft_control%qs_control%lrigpw) THEN
188 60 : CALL lri_print_stat(qs_env)
189 : END IF
190 :
191 : END IF
192 :
193 29743 : CALL timestop(handle)
194 :
195 29743 : END SUBROUTINE qs_energies
196 :
197 : ! **************************************************************************************************
198 : !> \brief Enters the mp2 part of cp2k
199 : !> \param qs_env ...
200 : !> \param calc_forces ...
201 : ! **************************************************************************************************
202 :
203 27627 : SUBROUTINE qs_energies_mp2(qs_env, calc_forces)
204 : TYPE(qs_environment_type), POINTER :: qs_env
205 : LOGICAL, INTENT(IN) :: calc_forces
206 :
207 : LOGICAL :: should_stop
208 :
209 : ! Compute MP2 energy
210 :
211 27627 : IF (ASSOCIATED(qs_env%mp2_env)) THEN
212 :
213 : CALL external_control(should_stop, "MP2", target_time=qs_env%target_time, &
214 722 : start_time=qs_env%start_time)
215 :
216 722 : CALL mp2_main(qs_env=qs_env, calc_forces=calc_forces)
217 : END IF
218 :
219 27627 : END SUBROUTINE qs_energies_mp2
220 :
221 : END MODULE qs_energy
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