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 Initialize a qs_env for kpoint calculations starting from a gamma point qs_env
10 : !> \par History
11 : !> 11.2016 created [JGH]
12 : !> \author JGH
13 : ! **************************************************************************************************
14 : MODULE qs_gamma2kp
15 : USE cp_subsys_types, ONLY: cp_subsys_type
16 : USE dbcsr_api, ONLY: dbcsr_add,&
17 : dbcsr_p_type
18 : USE input_constants, ONLY: atomic_guess,&
19 : xc_none
20 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
21 : section_vals_type,&
22 : section_vals_val_get,&
23 : section_vals_val_set
24 : USE kinds, ONLY: dp
25 : USE kpoint_types, ONLY: kpoint_create,&
26 : kpoint_type
27 : USE message_passing, ONLY: mp_para_env_type
28 : USE pw_methods, ONLY: pw_copy
29 : USE pw_types, ONLY: pw_c1d_gs_type,&
30 : pw_r3d_rs_type
31 : USE qs_energy_init, ONLY: qs_energies_init
32 : USE qs_environment, ONLY: qs_init
33 : USE qs_environment_types, ONLY: get_qs_env,&
34 : qs_env_create,&
35 : qs_environment_type,&
36 : set_qs_env
37 : USE qs_ks_methods, ONLY: qs_ks_update_qs_env
38 : USE qs_rho_types, ONLY: qs_rho_get,&
39 : qs_rho_type
40 : USE qs_scf_initialization, ONLY: qs_scf_env_init_basic
41 : USE qs_scf_types, ONLY: qs_scf_env_type
42 : USE scf_control_types, ONLY: scf_control_type
43 : #include "./base/base_uses.f90"
44 :
45 : IMPLICIT NONE
46 : PRIVATE
47 :
48 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_gamma2kp'
49 :
50 : PUBLIC :: create_kp_from_gamma
51 :
52 : ! **************************************************************************************************
53 :
54 : CONTAINS
55 :
56 : ! **************************************************************************************************
57 : !> \brief ...
58 : !> \param qs_env ...
59 : !> \param qs_env_kp ...
60 : !> \param with_xc_terms ...
61 : ! **************************************************************************************************
62 2 : SUBROUTINE create_kp_from_gamma(qs_env, qs_env_kp, with_xc_terms)
63 : TYPE(qs_environment_type), POINTER :: qs_env, qs_env_kp
64 : LOGICAL, OPTIONAL :: with_xc_terms
65 :
66 : INTEGER :: ispin, xc_func
67 : LOGICAL :: without_xc_terms
68 : TYPE(cp_subsys_type), POINTER :: cp_subsys
69 2 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp, rho_ao_kp_gamma
70 : TYPE(kpoint_type), POINTER :: kpoint
71 : TYPE(mp_para_env_type), POINTER :: para_env
72 2 : TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g_gamma, rho_g_kp
73 2 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r_gamma, rho_r_kp
74 : TYPE(qs_rho_type), POINTER :: rho, rho_gamma
75 : TYPE(qs_scf_env_type), POINTER :: scf_env
76 : TYPE(scf_control_type), POINTER :: scf_control
77 : TYPE(section_vals_type), POINTER :: force_env_section, subsys_section, &
78 : xc_fun_section
79 :
80 : CALL get_qs_env(qs_env, &
81 : para_env=para_env, &
82 : input=force_env_section, &
83 2 : cp_subsys=cp_subsys)
84 :
85 2 : NULLIFY (subsys_section)
86 :
87 2 : NULLIFY (kpoint)
88 2 : CALL kpoint_create(kpoint)
89 2 : kpoint%kp_scheme = "GAMMA"
90 2 : kpoint%symmetry = .FALSE.
91 2 : kpoint%verbose = .FALSE.
92 2 : kpoint%full_grid = .TRUE.
93 2 : kpoint%eps_geo = 1.0e-6_dp
94 2 : kpoint%use_real_wfn = .TRUE.
95 2 : kpoint%parallel_group_size = 0
96 :
97 2 : without_xc_terms = .FALSE.
98 2 : IF (PRESENT(with_xc_terms)) without_xc_terms = .NOT. with_xc_terms
99 :
100 0 : IF (without_xc_terms) THEN
101 0 : xc_fun_section => section_vals_get_subs_vals(force_env_section, "DFT%XC%XC_FUNCTIONAL")
102 0 : CALL section_vals_val_get(xc_fun_section, "_SECTION_PARAMETERS_", i_val=xc_func)
103 0 : CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", i_val=xc_none)
104 : END IF
105 :
106 2 : ALLOCATE (qs_env_kp)
107 2 : CALL qs_env_create(qs_env_kp)
108 : CALL qs_init(qs_env_kp, para_env, cp_subsys=cp_subsys, kpoint_env=kpoint, &
109 : force_env_section=force_env_section, subsys_section=subsys_section, &
110 2 : use_motion_section=.FALSE.)
111 :
112 2 : CALL get_qs_env(qs_env_kp, scf_control=scf_control)
113 2 : scf_control%density_guess = atomic_guess
114 2 : CALL qs_energies_init(qs_env_kp, calc_forces=.FALSE.)
115 :
116 2 : NULLIFY (scf_env)
117 2 : CALL qs_scf_env_init_basic(qs_env_kp, scf_env)
118 :
119 2 : CALL set_qs_env(qs_env_kp, scf_env=scf_env)
120 :
121 : ! copy density matrix, n(r) and n(G) from Gamma-only to kpoint calculation
122 2 : CALL get_qs_env(qs_env, rho=rho_gamma)
123 2 : CALL qs_rho_get(rho_gamma, rho_ao_kp=rho_ao_kp_gamma, rho_r=rho_r_gamma, rho_g=rho_g_gamma)
124 2 : CALL get_qs_env(qs_env_kp, rho=rho)
125 2 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, rho_r=rho_r_kp, rho_g=rho_g_kp)
126 :
127 4 : DO ispin = 1, SIZE(rho_r_gamma)
128 2 : CALL pw_copy(rho_r_gamma(ispin), rho_r_kp(ispin))
129 2 : CALL pw_copy(rho_g_gamma(ispin), rho_g_kp(ispin))
130 : CALL dbcsr_add(matrix_a=rho_ao_kp(ispin, 1)%matrix, alpha_scalar=0.0_dp, &
131 4 : matrix_b=rho_ao_kp_gamma(ispin, 1)%matrix, beta_scalar=1.0_dp)
132 : END DO
133 :
134 2 : CALL qs_ks_update_qs_env(qs_env_kp, print_active=.FALSE.)
135 :
136 2 : IF (without_xc_terms) THEN
137 : ! set back the functional
138 0 : CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", i_val=xc_func)
139 : END IF
140 :
141 2 : END SUBROUTINE create_kp_from_gamma
142 :
143 : END MODULE qs_gamma2kp
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