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 Writes information on XC functionals to output
10 : ! **************************************************************************************************
11 : MODULE xc_write_output
12 :
13 : USE input_constants, ONLY: xc_none
14 : USE input_cp2k_check, ONLY: xc_functionals_expand
15 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
16 : section_vals_get_subs_vals2,&
17 : section_vals_type,&
18 : section_vals_val_get
19 : USE kinds, ONLY: default_string_length
20 : USE xc_derivatives, ONLY: xc_functional_get_info
21 : USE xc_libxc, ONLY: libxc_check_existence_in_libxc,&
22 : libxc_get_reference_length,&
23 : libxc_library_reference,&
24 : libxc_version_info
25 : #include "./base/base_uses.f90"
26 :
27 : IMPLICIT NONE
28 :
29 : PRIVATE
30 :
31 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc_write_output'
32 :
33 : PUBLIC :: xc_write
34 :
35 : CONTAINS
36 :
37 : ! **************************************************************************************************
38 : !> \brief ...
39 : !> \param iounit ...
40 : !> \param xc_section ...
41 : !> \param lsd ...
42 : ! **************************************************************************************************
43 2006 : SUBROUTINE xc_write(iounit, xc_section, lsd)
44 : INTEGER, INTENT(IN) :: iounit
45 : TYPE(section_vals_type), POINTER :: xc_section
46 : LOGICAL, INTENT(IN) :: lsd
47 :
48 : CHARACTER(LEN=2*default_string_length) :: shortform
49 2006 : CHARACTER(LEN=:), ALLOCATABLE :: reference
50 : INTEGER :: ifun, il, myfun
51 : LOGICAL :: libxc_used
52 : TYPE(section_vals_type), POINTER :: xc_fun, xc_fun_section
53 :
54 2006 : IF (iounit > 0) THEN
55 :
56 : xc_fun_section => section_vals_get_subs_vals(xc_section, &
57 2006 : "XC_FUNCTIONAL")
58 2006 : CALL section_vals_val_get(xc_fun_section, "_SECTION_PARAMETERS_", i_val=myfun)
59 2006 : IF (myfun /= xc_none) THEN
60 :
61 1807 : CALL xc_functionals_expand(xc_fun_section, xc_section)
62 :
63 : ! Announce LibXC before the functionals it provides, so that the
64 : ! version actually loaded and the citation it asks for are on record
65 : ! next to the numbers they produced.
66 1807 : libxc_used = .FALSE.
67 1807 : ifun = 0
68 : DO
69 3823 : ifun = ifun + 1
70 3823 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
71 3823 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
72 3823 : IF (libxc_check_existence_in_libxc(xc_fun)) libxc_used = .TRUE.
73 : END DO
74 1807 : IF (libxc_used) CALL xc_write_libxc_info(iounit)
75 :
76 1807 : ifun = 0
77 2016 : DO
78 3823 : ifun = ifun + 1
79 3823 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
80 3823 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
81 2016 : IF (libxc_check_existence_in_libxc(xc_fun)) THEN
82 95 : ALLOCATE (CHARACTER(LEN=libxc_get_reference_length(xc_fun, lsd)) :: reference)
83 : ELSE
84 1921 : ALLOCATE (CHARACTER(LEN=20*default_string_length) :: reference)
85 : END IF
86 2016 : CALL xc_functional_get_info(xc_fun, lsd=lsd, reference=reference, shortform=shortform)
87 : WRITE (iounit, fmt="(' FUNCTIONAL| ',a,':')") &
88 2016 : TRIM(xc_fun%section%name)
89 5887 : DO il = 1, LEN_TRIM(reference), 67
90 5887 : WRITE (iounit, fmt="(' FUNCTIONAL| ',a67)") reference(il:)
91 : END DO
92 3823 : DEALLOCATE (reference)
93 : END DO
94 : ELSE
95 199 : WRITE (iounit, fmt="(' FUNCTIONAL| NO EXCHANGE-CORRELATION FUNCTIONAL USED.')")
96 : END IF
97 : END IF
98 :
99 2006 : END SUBROUTINE xc_write
100 :
101 : ! **************************************************************************************************
102 : !> \brief Reports which LibXC is in use and how it asks to be cited.
103 : !> \param iounit ...
104 : !> \author S. Lehtola
105 : !> \note The version is the one reported by the library at run time, which is what
106 : !> describes the numbers in this output. It can differ from the version CP2K
107 : !> was compiled against when the binary picks up another shared LibXC, and
108 : !> that mismatch is worth saying out loud.
109 : ! **************************************************************************************************
110 63 : SUBROUTINE xc_write_libxc_info(iounit)
111 : INTEGER, INTENT(IN) :: iounit
112 :
113 : CHARACTER(LEN=10*default_string_length) :: reference
114 : CHARACTER(LEN=default_string_length) :: compiled_version, doi, version
115 : INTEGER :: il
116 :
117 63 : CALL libxc_version_info(version, compiled_version)
118 63 : CALL libxc_library_reference(reference, doi)
119 :
120 63 : WRITE (iounit, fmt="(' FUNCTIONAL| LIBXC version ',a)") TRIM(version)
121 63 : IF (TRIM(version) /= TRIM(compiled_version)) THEN
122 0 : WRITE (iounit, fmt="(' FUNCTIONAL| LIBXC compiled against version ',a)") TRIM(compiled_version)
123 : END IF
124 189 : DO il = 1, LEN_TRIM(reference), 67
125 189 : WRITE (iounit, fmt="(' FUNCTIONAL| ',a67)") reference(il:)
126 : END DO
127 63 : WRITE (iounit, fmt="(' FUNCTIONAL| doi: ',a)") TRIM(doi)
128 :
129 63 : END SUBROUTINE xc_write_libxc_info
130 :
131 : END MODULE xc_write_output
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