Line data Source code
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
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_section_types, ONLY: section_vals_get,&
22 : section_vals_get_subs_vals,&
23 : section_vals_type,&
24 : section_vals_val_get
25 : USE lri_environment_methods, ONLY: lri_print_stat
26 : USE mp2, ONLY: mp2_main
27 : USE qs_active_space_methods, ONLY: active_space_main
28 : USE qs_energy_init, ONLY: qs_energies_init
29 : USE qs_energy_types, ONLY: qs_energy_type
30 : USE qs_energy_utils, ONLY: qs_energies_properties
31 : USE qs_environment_methods, ONLY: qs_env_rebuild_pw_env
32 : USE qs_environment_types, ONLY: get_qs_env,&
33 : qs_environment_type
34 : USE qs_ks_methods, ONLY: qs_ks_update_qs_env
35 : USE qs_matrix_w, ONLY: qs_energies_compute_matrix_w
36 : USE qs_nonscf, ONLY: nonscf
37 : USE qs_scf, ONLY: scf
38 : USE scf_control_types, ONLY: scf_control_type
39 : #include "./base/base_uses.f90"
40 :
41 : IMPLICIT NONE
42 :
43 : PRIVATE
44 :
45 : ! *** Global parameters ***
46 :
47 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_energy'
48 :
49 : PUBLIC :: qs_energies
50 :
51 : CONTAINS
52 :
53 : ! **************************************************************************************************
54 : !> \brief Driver routine for QUICKSTEP single point wavefunction optimization.
55 : !> \param qs_env ...
56 : !> \param consistent_energies ...
57 : !> \param calc_forces ...
58 : !> \date 29.10.2002
59 : !> \par History
60 : !> - consistent_energies option added (25.08.2005, TdK)
61 : !> - introduced driver for energy in order to properly decide between
62 : !> SCF or RTP (fschiff 02.09)
63 : !> \author MK
64 : !> \version 1.0
65 : ! **************************************************************************************************
66 20101 : SUBROUTINE qs_energies(qs_env, consistent_energies, calc_forces)
67 : TYPE(qs_environment_type), POINTER :: qs_env
68 : LOGICAL, INTENT(IN), OPTIONAL :: consistent_energies, calc_forces
69 :
70 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_energies'
71 :
72 : INTEGER :: handle
73 : LOGICAL :: do_consistent_energies, &
74 : do_excited_state, loverlap_deltat, &
75 : my_calc_forces, run_rtp
76 : TYPE(dft_control_type), POINTER :: dft_control
77 : TYPE(qs_energy_type), POINTER :: energy
78 : TYPE(scf_control_type), POINTER :: scf_control
79 : TYPE(section_vals_type), POINTER :: excited_state_section
80 :
81 20101 : CALL timeset(routineN, handle)
82 :
83 20101 : my_calc_forces = .FALSE.
84 20101 : IF (PRESENT(calc_forces)) my_calc_forces = calc_forces
85 :
86 20101 : do_consistent_energies = .FALSE.
87 20101 : IF (PRESENT(consistent_energies)) do_consistent_energies = consistent_energies
88 :
89 20101 : CALL qs_env_rebuild_pw_env(qs_env)
90 :
91 20101 : CALL get_qs_env(qs_env=qs_env, run_rtp=run_rtp)
92 20101 : IF (.NOT. run_rtp) THEN
93 :
94 18879 : NULLIFY (dft_control, energy)
95 18879 : CALL qs_energies_init(qs_env, my_calc_forces)
96 18879 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, scf_control=scf_control, energy=energy)
97 :
98 : ! *** check if only overlap matrix is needed for couplings
99 18879 : loverlap_deltat = .FALSE.
100 18879 : NULLIFY (excited_state_section)
101 18879 : excited_state_section => section_vals_get_subs_vals(qs_env%input, "DFT%EXCITED_STATES")
102 18879 : CALL section_vals_get(excited_state_section, explicit=do_excited_state)
103 18879 : IF (do_excited_state) THEN
104 : CALL section_vals_val_get(excited_state_section, "OVERLAP_DELTAT", &
105 916 : l_val=loverlap_deltat)
106 : END IF
107 :
108 : ! *** Perform a SCF run ***
109 18879 : IF (.NOT. loverlap_deltat) THEN
110 18879 : IF (scf_control%non_selfconsistent) THEN
111 576 : CALL nonscf(qs_env)
112 18303 : ELSE IF (dft_control%qs_control%do_ls_scf) THEN
113 596 : CALL ls_scf(qs_env)
114 17707 : ELSE IF (dft_control%qs_control%do_almo_scf) THEN
115 116 : CALL almo_entry_scf(qs_env, calc_forces=my_calc_forces)
116 : ELSE
117 17591 : CALL scf(qs_env)
118 : END IF
119 : END IF
120 :
121 18879 : IF (do_consistent_energies) THEN
122 5208 : CALL qs_ks_update_qs_env(qs_env, calculate_forces=.FALSE., just_energy=.FALSE.)
123 : END IF
124 :
125 18879 : IF (.NOT. (dft_control%qs_control%do_ls_scf .OR. dft_control%qs_control%do_almo_scf)) THEN
126 : ! Compute MP2 energy
127 18167 : CALL qs_energies_mp2(qs_env, my_calc_forces)
128 :
129 18167 : IF (.NOT. ASSOCIATED(qs_env%mp2_env)) THEN
130 : ! if calculate forces, time to compute the w matrix
131 17511 : CALL qs_energies_compute_matrix_w(qs_env, my_calc_forces)
132 : END IF
133 :
134 : END IF
135 :
136 : ! Do active space calculation
137 18879 : CALL active_space_main(qs_env)
138 :
139 : ! Check for energy correction
140 18879 : IF (qs_env%energy_correction) THEN
141 522 : CALL energy_correction(qs_env, ec_init=.TRUE., calculate_forces=.FALSE.)
142 : END IF
143 :
144 18879 : IF (.NOT. loverlap_deltat) THEN
145 18879 : CALL qs_energies_properties(qs_env, calc_forces)
146 :
147 18879 : CALL excited_state_energy(qs_env, calculate_forces=.FALSE.)
148 : END IF
149 :
150 18879 : IF (dft_control%qs_control%lrigpw) THEN
151 58 : CALL lri_print_stat(qs_env)
152 : END IF
153 :
154 : END IF
155 :
156 20101 : CALL timestop(handle)
157 :
158 20101 : END SUBROUTINE qs_energies
159 :
160 : ! **************************************************************************************************
161 : !> \brief Enters the mp2 part of cp2k
162 : !> \param qs_env ...
163 : !> \param calc_forces ...
164 : ! **************************************************************************************************
165 :
166 18167 : SUBROUTINE qs_energies_mp2(qs_env, calc_forces)
167 : TYPE(qs_environment_type), POINTER :: qs_env
168 : LOGICAL, INTENT(IN) :: calc_forces
169 :
170 : LOGICAL :: should_stop
171 :
172 : ! Compute MP2 energy
173 :
174 18167 : IF (ASSOCIATED(qs_env%mp2_env)) THEN
175 :
176 : CALL external_control(should_stop, "MP2", target_time=qs_env%target_time, &
177 656 : start_time=qs_env%start_time)
178 :
179 656 : CALL mp2_main(qs_env=qs_env, calc_forces=calc_forces)
180 : END IF
181 :
182 18167 : END SUBROUTINE qs_energies_mp2
183 :
184 : END MODULE qs_energy
|
