Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 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_tddfpt2_stda_types, ONLY: stda_env_type
20 : USE xc_derivative_set_types, ONLY: xc_derivative_set_type,&
21 : xc_dset_release
22 : USE xc_rho_cflags_types, ONLY: xc_rho_cflags_type
23 : USE xc_rho_set_types, ONLY: xc_rho_set_release,&
24 : xc_rho_set_type
25 : #include "./base/base_uses.f90"
26 :
27 : IMPLICIT NONE
28 :
29 : PRIVATE
30 :
31 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_kernel_types'
32 :
33 : LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .FALSE.
34 : ! number of first derivative components (3: d/dx, d/dy, d/dz)
35 : INTEGER, PARAMETER, PRIVATE :: nderivs = 3
36 : INTEGER, PARAMETER, PRIVATE :: maxspins = 2
37 :
38 : PUBLIC :: full_kernel_env_type, kernel_env_type
39 : PUBLIC :: release_kernel_env
40 :
41 : ! **************************************************************************************************
42 : !> \brief Collection of variables required to evaluate adiabatic TDDFPT kernel.
43 : !> \par History
44 : !> * 12.2016 created [Sergey Chulkov]
45 : ! **************************************************************************************************
46 : TYPE full_kernel_env_type
47 : ! ground state electron density
48 : TYPE(xc_rho_set_type), POINTER :: xc_rho_set => Null()
49 : ! response density
50 : TYPE(xc_rho_set_type), POINTER :: xc_rho1_set => Null()
51 : !> first and second derivatives of exchange-correlation functional
52 : TYPE(xc_derivative_set_type) :: xc_deriv_set = xc_derivative_set_type()
53 : !> XC input section
54 : LOGICAL :: do_exck = .FALSE.
55 : TYPE(section_vals_type), POINTER :: xc_section => Null()
56 : !> flags which indicate required components of the exchange-correlation functional
57 : !> (density, gradient, etc)
58 : TYPE(xc_rho_cflags_type) :: xc_rho1_cflags = xc_rho_cflags_type()
59 : !> the method used to compute position derivatives of densities and potentials
60 : INTEGER :: deriv_method_id = -1
61 : !> the density smoothing method
62 : INTEGER :: rho_smooth_id = -1
63 : !> scaling coefficients in the linear combination:
64 : !> K = alpha * K_{\alpha,\alpha} + beta * K_{\alpha,\beta}
65 : REAL(kind=dp) :: alpha = -1.0_dp, beta = -1.0_dp
66 : !> flags for finite differences/analytic XC kernels
67 : LOGICAL :: deriv2_analytic = .FALSE.
68 : LOGICAL :: deriv3_analytic = .FALSE.
69 : ! Local resolution of the identity for Coulomb
70 : TYPE(lri_environment_type), POINTER :: lri_env => Null()
71 : TYPE(lri_density_type), POINTER :: lri_density => Null()
72 : ! Short range HFX integral environment
73 : TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data => Null()
74 : TYPE(section_vals_type), POINTER :: hfxsr_section => Null()
75 : TYPE(admm_type), POINTER :: admm_env => Null()
76 : TYPE(admm_control_type), POINTER :: admm_control => NULL()
77 : END TYPE full_kernel_env_type
78 : ! **************************************************************************************************
79 : !> \brief Type to hold environments for the different kernels
80 : !> \par History
81 : !> * 04.2019 created [JHU]
82 : ! **************************************************************************************************
83 : TYPE kernel_env_type
84 : TYPE(full_kernel_env_type), POINTER :: full_kernel => Null()
85 : TYPE(full_kernel_env_type), POINTER :: admm_kernel => Null()
86 : TYPE(stda_env_type), POINTER :: stda_kernel => Null()
87 : END TYPE kernel_env_type
88 :
89 : CONTAINS
90 :
91 : ! **************************************************************************************************
92 : !> \brief Release kernel environment.
93 : !> \param kernel_env kernel environment (destroyed on exit)
94 : !> \par History
95 : !> * 02.2017 created [Sergey Chulkov]
96 : ! **************************************************************************************************
97 756 : SUBROUTINE release_kernel_env(kernel_env)
98 : TYPE(full_kernel_env_type), POINTER :: kernel_env
99 :
100 756 : IF (ASSOCIATED(kernel_env)) THEN
101 756 : IF (ASSOCIATED(kernel_env%xc_rho1_set)) THEN
102 756 : CALL xc_rho_set_release(kernel_env%xc_rho1_set)
103 756 : DEALLOCATE (kernel_env%xc_rho1_set)
104 : END IF
105 756 : CALL xc_dset_release(kernel_env%xc_deriv_set)
106 756 : IF (ASSOCIATED(kernel_env%xc_rho_set)) THEN
107 756 : CALL xc_rho_set_release(kernel_env%xc_rho_set)
108 756 : DEALLOCATE (kernel_env%xc_rho_set)
109 : END IF
110 756 : IF (ASSOCIATED(kernel_env%x_data)) THEN
111 4 : CALL hfx_release(kernel_env%x_data)
112 : END IF
113 756 : IF (ASSOCIATED(kernel_env%admm_env)) THEN
114 4 : CALL admm_env_release(kernel_env%admm_env)
115 : END IF
116 756 : IF (ASSOCIATED(kernel_env%admm_control)) THEN
117 4 : CALL admm_control_release(kernel_env%admm_control)
118 : END IF
119 : END IF
120 :
121 756 : END SUBROUTINE release_kernel_env
122 :
123 0 : END MODULE qs_kernel_types
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