xc_rho_cflags_types.F

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!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!
 
! **************************************************************************************************
!> \brief contains the structure
!> \par History
!>      11.2003 created [fawzi]
!> \author fawzi
! **************************************************************************************************
MODULE xc_rho_cflags_types
 
#include "../base/base_uses.f90"
   IMPLICIT NONE
   PRIVATE
   LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .false.
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc_rho_cflags_types'
 
   PUBLIC :: xc_rho_cflags_type
   PUBLIC :: xc_rho_cflags_setall, &
             xc_rho_cflags_equal
 
! **************************************************************************************************
!> \brief contains a flag for each component of xc_rho_set, so that you can
!>      use it to tell which components you need, which ones you need,....
!> \param rho flags for rho (the total density)
!> \param rho_spin flag for rhoa and rhob (the spin density with LSD)
!> \param drho flag for drho (the gradient of rho)
!> \param drho_spin flag for drhoa and drhob (the gradient of the spin
!>        density)
!> \param norm_drho flag for norm_drho (the norm of the gradient of rho)
!> \param norm_drho_spin flag for norm_drhoa, norm_drhob (the norm of the
!>        gradient of the spin density)
!> \param rho_ 1_3: flag for rho**(1.0_dp/3.0_dp)
!> \param rho_spin_ 1_3: flag for rhoa**(1.0_dp/3.0_dp) and rhob**(1.0_dp/3.0_dp)
!> \param tau flags for the kinetic (KS) part of rho
!> \param tau_spin flags for the kinetic (KS) part of rhoa and rhob
!> \note
!>      low_level type without retain/release
!> \par History
!>      11.2003 created [fawzi]
!>      12.2008 added laplace parts [mguidon]
!> \author fawzi
! **************************************************************************************************
   TYPE xc_rho_cflags_type
      LOGICAL :: rho = .false., rho_spin = .false., drho = .false., drho_spin = .false., &
                 norm_drho = .false., norm_drho_spin = .false., &
                 rho_1_3 = .false., rho_spin_1_3 = .false., &
                 tau = .false., tau_spin = .false., laplace_rho = .false., laplace_rho_spin = .false.
   END TYPE xc_rho_cflags_type
 
CONTAINS
 
! **************************************************************************************************
!> \brief sets all the flags to the given value
!> \param cflags the flags to set
!> \param value the value to set
! **************************************************************************************************
   ELEMENTAL SUBROUTINE xc_rho_cflags_setall(cflags, value)
      TYPE(xc_rho_cflags_type), INTENT(out)              :: cflags
      LOGICAL, INTENT(in)                                :: value
 
      cflags%rho = value
      cflags%rho_spin = value
      cflags%drho = value
      cflags%drho_spin = value
      cflags%norm_drho = value
      cflags%norm_drho_spin = value
      cflags%rho_1_3 = value
      cflags%rho_spin_1_3 = value
      cflags%tau = value
      cflags%tau_spin = value
      cflags%laplace_rho = value
      cflags%laplace_rho_spin = value
   END SUBROUTINE xc_rho_cflags_setall
 
! **************************************************************************************************
!> \brief return true if the two cflags are equal
!> \param cflags1 the flags to compare
!> \param cflags2 the flags to compare
!> \return ...
! **************************************************************************************************
   ELEMENTAL FUNCTION xc_rho_cflags_equal(cflags1, cflags2) RESULT(equal)
      TYPE(xc_rho_cflags_type), INTENT(in)               :: cflags1, cflags2
      LOGICAL                                            :: equal
 
      equal = ((cflags1%rho .EQV. cflags2%rho) .AND. &
               (cflags1%rho_spin .EQV. cflags2%rho_spin) .AND. &
               (cflags1%drho .EQV. cflags2%drho) .AND. &
               (cflags1%drho_spin .EQV. cflags2%drho_spin) .AND. &
               (cflags1%norm_drho .EQV. cflags2%norm_drho) .AND. &
               (cflags1%norm_drho_spin .EQV. cflags2%norm_drho_spin) .AND. &
               (cflags1%rho_1_3 .EQV. cflags2%rho_1_3) .AND. &
               (cflags1%rho_spin_1_3 .EQV. cflags2%rho_spin_1_3) .AND. &
               (cflags1%tau .EQV. cflags2%tau) .AND. &
               (cflags1%tau_spin .EQV. cflags2%tau_spin) .AND. &
               (cflags1%laplace_rho .EQV. cflags2%laplace_rho) .AND. &
               (cflags1%laplace_rho_spin .EQV. cflags2%laplace_rho_spin))
 
   END FUNCTION xc_rho_cflags_equal
 
END MODULE xc_rho_cflags_types