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xc_rho_cflags_types.F
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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 contains the structure
10 !> \par History
11 !> 11.2003 created [fawzi]
12 !> \author fawzi
13 ! **************************************************************************************************
14 MODULE xc_rho_cflags_types
15 
16 #include "../base/base_uses.f90"
17  IMPLICIT NONE
18  PRIVATE
19  LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .false.
20  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc_rho_cflags_types'
21 
22  PUBLIC :: xc_rho_cflags_type
23  PUBLIC :: xc_rho_cflags_setall, &
24  xc_rho_cflags_equal
25 
26 ! **************************************************************************************************
27 !> \brief contains a flag for each component of xc_rho_set, so that you can
28 !> use it to tell which components you need, which ones you need,....
29 !> \param rho flags for rho (the total density)
30 !> \param rho_spin flag for rhoa and rhob (the spin density with LSD)
31 !> \param drho flag for drho (the gradient of rho)
32 !> \param drho_spin flag for drhoa and drhob (the gradient of the spin
33 !> density)
34 !> \param norm_drho flag for norm_drho (the norm of the gradient of rho)
35 !> \param norm_drho_spin flag for norm_drhoa, norm_drhob (the norm of the
36 !> gradient of the spin density)
37 !> \param rho_ 1_3: flag for rho**(1.0_dp/3.0_dp)
38 !> \param rho_spin_ 1_3: flag for rhoa**(1.0_dp/3.0_dp) and rhob**(1.0_dp/3.0_dp)
39 !> \param tau flags for the kinetic (KS) part of rho
40 !> \param tau_spin flags for the kinetic (KS) part of rhoa and rhob
41 !> \note
42 !> low_level type without retain/release
43 !> \par History
44 !> 11.2003 created [fawzi]
45 !> 12.2008 added laplace parts [mguidon]
46 !> \author fawzi
47 ! **************************************************************************************************
48  TYPE xc_rho_cflags_type
49  LOGICAL :: rho = .false., rho_spin = .false., drho = .false., drho_spin = .false., &
50  norm_drho = .false., norm_drho_spin = .false., &
51  rho_1_3 = .false., rho_spin_1_3 = .false., &
52  tau = .false., tau_spin = .false., laplace_rho = .false., laplace_rho_spin = .false.
53  END TYPE xc_rho_cflags_type
54 
55 CONTAINS
56 
57 ! **************************************************************************************************
58 !> \brief sets all the flags to the given value
59 !> \param cflags the flags to set
60 !> \param value the value to set
61 ! **************************************************************************************************
62  ELEMENTAL SUBROUTINE xc_rho_cflags_setall(cflags, value)
63  TYPE(xc_rho_cflags_type), INTENT(out) :: cflags
64  LOGICAL, INTENT(in) :: value
65 
66  cflags%rho = value
67  cflags%rho_spin = value
68  cflags%drho = value
69  cflags%drho_spin = value
70  cflags%norm_drho = value
71  cflags%norm_drho_spin = value
72  cflags%rho_1_3 = value
73  cflags%rho_spin_1_3 = value
74  cflags%tau = value
75  cflags%tau_spin = value
76  cflags%laplace_rho = value
77  cflags%laplace_rho_spin = value
78  END SUBROUTINE xc_rho_cflags_setall
79 
80 ! **************************************************************************************************
81 !> \brief return true if the two cflags are equal
82 !> \param cflags1 the flags to compare
83 !> \param cflags2 the flags to compare
84 !> \return ...
85 ! **************************************************************************************************
86  ELEMENTAL FUNCTION xc_rho_cflags_equal(cflags1, cflags2) RESULT(equal)
87  TYPE(xc_rho_cflags_type), INTENT(in) :: cflags1, cflags2
88  LOGICAL :: equal
89 
90  equal = ((cflags1%rho .EQV. cflags2%rho) .AND. &
91  (cflags1%rho_spin .EQV. cflags2%rho_spin) .AND. &
92  (cflags1%drho .EQV. cflags2%drho) .AND. &
93  (cflags1%drho_spin .EQV. cflags2%drho_spin) .AND. &
94  (cflags1%norm_drho .EQV. cflags2%norm_drho) .AND. &
95  (cflags1%norm_drho_spin .EQV. cflags2%norm_drho_spin) .AND. &
96  (cflags1%rho_1_3 .EQV. cflags2%rho_1_3) .AND. &
97  (cflags1%rho_spin_1_3 .EQV. cflags2%rho_spin_1_3) .AND. &
98  (cflags1%tau .EQV. cflags2%tau) .AND. &
99  (cflags1%tau_spin .EQV. cflags2%tau_spin) .AND. &
100  (cflags1%laplace_rho .EQV. cflags2%laplace_rho) .AND. &
101  (cflags1%laplace_rho_spin .EQV. cflags2%laplace_rho_spin))
102 
103  END FUNCTION xc_rho_cflags_equal
104 
105 END MODULE xc_rho_cflags_types
xc_rho_cflags_types
contains the structure
Definition: xc_rho_cflags_types.F:14
xc_rho_cflags_types::xc_rho_cflags_equal
elemental logical function, public xc_rho_cflags_equal(cflags1, cflags2)
return true if the two cflags are equal
Definition: xc_rho_cflags_types.F:87
xc_rho_cflags_types::xc_rho_cflags_setall
elemental subroutine, public xc_rho_cflags_setall(cflags, value)
sets all the flags to the given value
Definition: xc_rho_cflags_types.F:63