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 The BSE environment: the settings of the &BSE section and the state a GW path prepares
10 : !> for the solver core (window, energies, window-sized RI slabs, inverse dielectric matrix)
11 : !> \par History
12 : !> 09.2026 created from the bse_type of mp2_types [Maximilian Graml]
13 : ! **************************************************************************************************
14 : MODULE bse_types
15 : USE cp_control_types, ONLY: dft_control_type
16 : USE cp_dbcsr_api, ONLY: dbcsr_p_type
17 : USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
18 : USE cp_fm_types, ONLY: cp_fm_release,&
19 : cp_fm_type
20 : USE exstates_types, ONLY: excited_energy_type
21 : USE input_section_types, ONLY: section_vals_type
22 : USE kinds, ONLY: dp
23 : USE message_passing, ONLY: mp_para_env_type
24 : USE pw_env_types, ONLY: pw_env_type
25 : USE qs_mo_types, ONLY: mo_set_type
26 : USE qs_subsys_types, ONLY: qs_subsys_type
27 : #include "./base/base_uses.f90"
28 :
29 : IMPLICIT NONE
30 :
31 : PRIVATE
32 :
33 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'bse_types'
34 :
35 : PUBLIC :: bse_env_type, bse_env_release
36 :
37 : ! **************************************************************************************************
38 : !> \brief Settings of the &BSE section (read_bse_section, re-read before every BSE run, normalised in
39 : !> place by adapt_BSE_input_params) and the state that the entry of the GW fills for bse_solve:
40 : !> prepare_bse_env_from_ri_rpa_gw for RI_RPA%GW, prepare_bse_env_from_bandstructure_gw for
41 : !> PROPERTIES%BANDSTRUCTURE%GW
42 : ! **************************************************************************************************
43 : TYPE bse_env_type
44 : ! --- settings, one field per keyword of the &BSE section; the reader sets them ---
45 : INTEGER :: bse_spin_config = 0, &
46 : bse_diag_method = 0, &
47 : flag_tda = 0, &
48 : num_exc_en = 0, &
49 : num_print_exc = 0, &
50 : num_print_exc_descr = 0, &
51 : screening_method = 0, &
52 : num_buffer_states = 0, &
53 : block_size = 0, &
54 : num_guess_transitions = 0, &
55 : max_subspace_factor = 0, &
56 : matvec_block_columns = -1, &
57 : max_iter = 0, &
58 : convergence_criterion = 0, &
59 : preconditioner = 0, &
60 : abba_solver = 0
61 : REAL(KIND=dp) :: eps_res = 0.0_dp, &
62 : memory_per_proc_gb = -1.0_dp, &
63 : eps_energy = 0.0_dp, &
64 : eps_x = 0.0_dp, &
65 : screening_factor = 0.0_dp, &
66 : bse_cutoff_occ = 0.0_dp, &
67 : bse_cutoff_empty = 0.0_dp
68 : REAL(KIND=dp) :: wc_scaling = 1.0_dp
69 : LOGICAL :: do_bse = .FALSE., &
70 : bse_debug_print = .FALSE., &
71 : print_directional_exc_descr = .FALSE., &
72 : print_directional_crosscorrelation = .FALSE., &
73 : use_ks_energies = .FALSE.
74 : !BSE optical spectrum
75 : REAL(KIND=dp) :: bse_spectrum_freq_step_size = 0.0_dp, &
76 : bse_spectrum_freq_start = 0.0_dp, &
77 : bse_spectrum_freq_end = 0.0_dp
78 : LOGICAL :: bse_print_spectrum = .FALSE.
79 : REAL(KIND=dp), DIMENSION(:), POINTER :: bse_eta_spectrum_list => NULL()
80 :
81 : !BSE NTO prints
82 : LOGICAL :: do_nto_analysis = .FALSE., &
83 : explicit_nto_list = .FALSE.
84 : REAL(KIND=dp) :: eps_nto_eigval = 0.0_dp, &
85 : eps_nto_osc_str = 0.0_dp
86 : INTEGER :: num_print_exc_ntos = 0
87 : INTEGER, DIMENSION(:), POINTER :: bse_nto_state_list => NULL()
88 : INTEGER, DIMENSION(:), ALLOCATABLE :: bse_nto_state_list_final
89 : TYPE(section_vals_type), POINTER :: bse_section => NULL()
90 : ! --- state, unset until the entry of the GW (prepare_bse_env_from_...) fills it ---
91 : LOGICAL :: do_tda = .FALSE., &
92 : do_abba = .FALSE., &
93 : do_fulldiag = .FALSE., &
94 : do_iterdiag = .FALSE.
95 : INTEGER :: nspins = 0, &
96 : dimen_RI = 0, &
97 : dimen_RI_red = 0, &
98 : n_ov_joint = 0, &
99 : gw_corr_lev_occ = 0
100 : ! per spin: the window's occupied and virtual counts, the full occupied count (MO labels and
101 : ! N_e), the GW-corrected virtual count
102 : INTEGER, DIMENSION(:), ALLOCATABLE :: homo_red, virt_red, homo_full, &
103 : gw_corr_lev_virt
104 : ! windowed energies (level, spin), DFT and quasiparticle; bse_solve picks one by USE_KS_ENERGIES
105 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: eigenval_dft, eigenval_qp
106 : ! window-sized RI slabs per spin, [1+Q(0)]^-1, and the screened slabs bse_solve forms
107 : TYPE(cp_fm_type), DIMENSION(:), ALLOCATABLE :: fm_S_ia, fm_S_ij, fm_S_ab, &
108 : fm_S_bar_ia, fm_S_bar_ij
109 : TYPE(cp_fm_type) :: fm_eps_inv = cp_fm_type()
110 : ! AO multipoles <φ_µ|(r - r_0)^k|φ_ν> from QS, dipoles always and quadrupoles for the exciton
111 : ! descriptors, about r_0; the solver transforms them into the window
112 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_dipole_ao => NULL(), &
113 : matrix_quadpole_ao => NULL()
114 : REAL(KIND=dp), DIMENSION(3) :: multipole_ref_point = 0.0_dp
115 : ! periodic directions of the Poisson solver, read from the input: the grids may be released
116 : INTEGER :: n_periodic_poisson = 0
117 : ! QS objects the solver reads, none owned
118 : TYPE(mp_para_env_type), POINTER :: para_env => NULL()
119 : TYPE(qs_subsys_type), POINTER :: subsys => NULL()
120 : TYPE(pw_env_type), POINTER :: pw_env => NULL()
121 : TYPE(dft_control_type), POINTER :: dft_control => NULL()
122 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos => NULL()
123 : TYPE(excited_energy_type), POINTER :: exstate_env => NULL()
124 : END TYPE bse_env_type
125 :
126 : CONTAINS
127 :
128 : ! **************************************************************************************************
129 : !> \brief Releases the state a GW path prepared and nullifies the QS pointers; the settings stay,
130 : !> including the section pointer and the two lists into the input tree, since
131 : !> prepare_bse_env_from_ri_rpa_gw re-reads them from the section when a later energy evaluation
132 : !> on the same environment runs the BSE again. Safe on an unprepared environment.
133 : !> \param bse_env the environment whose prepared state is released
134 : ! **************************************************************************************************
135 574 : SUBROUTINE bse_env_release(bse_env)
136 : TYPE(bse_env_type), INTENT(INOUT) :: bse_env
137 :
138 574 : CALL cp_fm_release(bse_env%fm_S_ia)
139 574 : CALL cp_fm_release(bse_env%fm_S_ij)
140 574 : CALL cp_fm_release(bse_env%fm_S_ab)
141 574 : CALL cp_fm_release(bse_env%fm_S_bar_ia)
142 574 : CALL cp_fm_release(bse_env%fm_S_bar_ij)
143 574 : CALL cp_fm_release(bse_env%fm_eps_inv)
144 574 : CALL dbcsr_deallocate_matrix_set(bse_env%matrix_dipole_ao)
145 574 : CALL dbcsr_deallocate_matrix_set(bse_env%matrix_quadpole_ao)
146 574 : IF (ALLOCATED(bse_env%homo_red)) DEALLOCATE (bse_env%homo_red)
147 574 : IF (ALLOCATED(bse_env%virt_red)) DEALLOCATE (bse_env%virt_red)
148 574 : IF (ALLOCATED(bse_env%homo_full)) DEALLOCATE (bse_env%homo_full)
149 574 : IF (ALLOCATED(bse_env%gw_corr_lev_virt)) DEALLOCATE (bse_env%gw_corr_lev_virt)
150 574 : IF (ALLOCATED(bse_env%eigenval_dft)) DEALLOCATE (bse_env%eigenval_dft)
151 574 : IF (ALLOCATED(bse_env%eigenval_qp)) DEALLOCATE (bse_env%eigenval_qp)
152 574 : IF (ALLOCATED(bse_env%bse_nto_state_list_final)) DEALLOCATE (bse_env%bse_nto_state_list_final)
153 574 : NULLIFY (bse_env%para_env, bse_env%subsys, bse_env%pw_env, bse_env%dft_control, bse_env%mos, &
154 574 : bse_env%exstate_env)
155 :
156 574 : END SUBROUTINE bse_env_release
157 :
158 0 : END MODULE bse_types
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