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              : #include "./base/base_uses.f90"
      24              : 
      25              :    IMPLICIT NONE
      26              : 
      27              :    PRIVATE
      28              : 
      29              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc_write_output'
      30              : 
      31              :    PUBLIC :: xc_write
      32              : 
      33              : CONTAINS
      34              : 
      35              : ! **************************************************************************************************
      36              : !> \brief ...
      37              : !> \param iounit ...
      38              : !> \param xc_section ...
      39              : !> \param lsd ...
      40              : ! **************************************************************************************************
      41         1822 :    SUBROUTINE xc_write(iounit, xc_section, lsd)
      42              :       INTEGER, INTENT(IN)                                :: iounit
      43              :       TYPE(section_vals_type), POINTER                   :: xc_section
      44              :       LOGICAL, INTENT(IN)                                :: lsd
      45              : 
      46              :       CHARACTER(LEN=2*default_string_length)             :: shortform
      47         1822 :       CHARACTER(LEN=:), ALLOCATABLE                      :: reference
      48              :       INTEGER                                            :: ifun, il, myfun
      49              :       TYPE(section_vals_type), POINTER                   :: xc_fun, xc_fun_section
      50              : 
      51         1822 :       IF (iounit > 0) THEN
      52              : 
      53              :          xc_fun_section => section_vals_get_subs_vals(xc_section, &
      54         1822 :                                                       "XC_FUNCTIONAL")
      55         1822 :          CALL section_vals_val_get(xc_fun_section, "_SECTION_PARAMETERS_", i_val=myfun)
      56         1822 :          IF (myfun /= xc_none) THEN
      57              : 
      58         1629 :             CALL xc_functionals_expand(xc_fun_section, xc_section)
      59         1629 :             ifun = 0
      60         1795 :             DO
      61         3424 :                ifun = ifun + 1
      62         3424 :                xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
      63         3424 :                IF (.NOT. ASSOCIATED(xc_fun)) EXIT
      64         1795 :                IF (libxc_check_existence_in_libxc(xc_fun)) THEN
      65           81 :                   ALLOCATE (CHARACTER(LEN=libxc_get_reference_length(xc_fun, lsd)) :: reference)
      66              :                ELSE
      67         1714 :                   ALLOCATE (CHARACTER(LEN=20*default_string_length) :: reference)
      68              :                END IF
      69         1795 :                CALL xc_functional_get_info(xc_fun, lsd=lsd, reference=reference, shortform=shortform)
      70              :                WRITE (iounit, fmt="(' FUNCTIONAL| ',a,':')") &
      71         1795 :                   TRIM(xc_fun%section%name)
      72         5197 :                DO il = 1, LEN_TRIM(reference), 67
      73         5197 :                   WRITE (iounit, fmt="(' FUNCTIONAL| ',a67)") reference(il:)
      74              :                END DO
      75         3424 :                DEALLOCATE (reference)
      76              :             END DO
      77              :          ELSE
      78          193 :             WRITE (iounit, fmt="(' FUNCTIONAL| NO EXCHANGE-CORRELATION FUNCTIONAL USED.')")
      79              :          END IF
      80              :       END IF
      81              : 
      82         1822 :    END SUBROUTINE xc_write
      83              : 
      84              : END MODULE xc_write_output