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 : MODULE qs_kernel_types
9 : USE admm_types, ONLY: admm_env_release,&
10 : admm_type
11 : USE cp_control_types, ONLY: admm_control_release,&
12 : admm_control_type
13 : USE hfx_types, ONLY: hfx_release,&
14 : hfx_type
15 : USE input_section_types, ONLY: section_vals_type
16 : USE kinds, ONLY: dp
17 : USE lri_environment_types, ONLY: lri_density_type,&
18 : lri_environment_type
19 : USE qs_rho_types, ONLY: qs_rho_release,&
20 : qs_rho_type
21 : USE qs_tddfpt2_stda_types, ONLY: stda_env_type
22 : USE xc_derivative_set_types, ONLY: xc_derivative_set_type,&
23 : xc_dset_release
24 : USE xc_rho_set_types, ONLY: xc_rho_set_release,&
25 : xc_rho_set_type
26 : #include "./base/base_uses.f90"
27 :
28 : IMPLICIT NONE
29 :
30 : PRIVATE
31 :
32 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_kernel_types'
33 :
34 : LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .FALSE.
35 : ! number of first derivative components (3: d/dx, d/dy, d/dz)
36 : INTEGER, PARAMETER, PRIVATE :: nderivs = 3
37 : INTEGER, PARAMETER, PRIVATE :: maxspins = 2
38 :
39 : PUBLIC :: full_kernel_env_type, kernel_env_type
40 : PUBLIC :: release_kernel_env
41 :
42 : ! **************************************************************************************************
43 : !> \brief Collection of variables required to evaluate adiabatic TDDFPT kernel.
44 : !> \par History
45 : !> * 12.2016 created [Sergey Chulkov]
46 : ! **************************************************************************************************
47 : TYPE full_kernel_env_type
48 : ! ground state electron density
49 : TYPE(xc_rho_set_type), POINTER :: xc_rho_set => Null()
50 : TYPE(qs_rho_type), POINTER :: rho0_struct => Null()
51 : ! response density
52 : TYPE(xc_rho_set_type), POINTER :: xc_rho1_set => Null()
53 : !> first and second derivatives of exchange-correlation functional
54 : TYPE(xc_derivative_set_type) :: xc_deriv_set = xc_derivative_set_type()
55 : !> XC input section
56 : LOGICAL :: do_exck = .FALSE.
57 : TYPE(section_vals_type), POINTER :: xc_section => Null()
58 : !> scaling coefficients in the linear combination:
59 : !> K = alpha * K_{\alpha,\alpha} + beta * K_{\alpha,\beta}
60 : REAL(kind=dp) :: alpha = -1.0_dp, beta = -1.0_dp
61 : !> flags for finite differences/analytic XC kernels
62 : LOGICAL :: deriv2_analytic = .FALSE.
63 : LOGICAL :: deriv3_analytic = .FALSE.
64 : ! Local resolution of the identity for Coulomb
65 : TYPE(lri_environment_type), POINTER :: lri_env => Null()
66 : TYPE(lri_density_type), POINTER :: lri_density => Null()
67 : ! Short range HFX integral environment
68 : TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data => Null()
69 : TYPE(section_vals_type), POINTER :: hfxsr_section => Null()
70 : TYPE(admm_type), POINTER :: admm_env => Null()
71 : TYPE(admm_control_type), POINTER :: admm_control => NULL()
72 : END TYPE full_kernel_env_type
73 : ! **************************************************************************************************
74 : !> \brief Type to hold environments for the different kernels
75 : !> \par History
76 : !> * 04.2019 created [JHU]
77 : ! **************************************************************************************************
78 : TYPE kernel_env_type
79 : TYPE(full_kernel_env_type), POINTER :: full_kernel => Null()
80 : TYPE(full_kernel_env_type), POINTER :: admm_kernel => Null()
81 : TYPE(stda_env_type), POINTER :: stda_kernel => Null()
82 : END TYPE kernel_env_type
83 :
84 : CONTAINS
85 :
86 : ! **************************************************************************************************
87 : !> \brief Release kernel environment.
88 : !> \param kernel_env kernel environment (destroyed on exit)
89 : !> \par History
90 : !> * 02.2017 created [Sergey Chulkov]
91 : ! **************************************************************************************************
92 1036 : SUBROUTINE release_kernel_env(kernel_env)
93 : TYPE(full_kernel_env_type), POINTER :: kernel_env
94 :
95 1036 : IF (ASSOCIATED(kernel_env)) THEN
96 1036 : IF (ASSOCIATED(kernel_env%xc_rho1_set)) THEN
97 0 : CALL xc_rho_set_release(kernel_env%xc_rho1_set)
98 0 : DEALLOCATE (kernel_env%xc_rho1_set)
99 : END IF
100 1036 : IF (ASSOCIATED(kernel_env%rho0_struct)) THEN
101 1036 : CALL qs_rho_release(kernel_env%rho0_struct)
102 1036 : DEALLOCATE (kernel_env%rho0_struct)
103 : END IF
104 1036 : CALL xc_dset_release(kernel_env%xc_deriv_set)
105 1036 : IF (ASSOCIATED(kernel_env%xc_rho_set)) THEN
106 1036 : CALL xc_rho_set_release(kernel_env%xc_rho_set)
107 1036 : DEALLOCATE (kernel_env%xc_rho_set)
108 : END IF
109 1036 : IF (ASSOCIATED(kernel_env%x_data)) THEN
110 4 : CALL hfx_release(kernel_env%x_data)
111 : END IF
112 1036 : IF (ASSOCIATED(kernel_env%admm_env)) THEN
113 4 : CALL admm_env_release(kernel_env%admm_env)
114 : END IF
115 1036 : IF (ASSOCIATED(kernel_env%admm_control)) THEN
116 4 : CALL admm_control_release(kernel_env%admm_control)
117 : END IF
118 : END IF
119 :
120 1036 : END SUBROUTINE release_kernel_env
121 :
122 0 : END MODULE qs_kernel_types
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