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              : ! **************************************************************************************************
       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      1296123 :    ELEMENTAL SUBROUTINE xc_rho_cflags_setall(cflags, value)
      63              :       TYPE(xc_rho_cflags_type), INTENT(out)              :: cflags
      64              :       LOGICAL, INTENT(in)                                :: value
      65              : 
      66      1296123 :       cflags%rho = value
      67      1296123 :       cflags%rho_spin = value
      68      1296123 :       cflags%drho = value
      69      1296123 :       cflags%drho_spin = value
      70      1296123 :       cflags%norm_drho = value
      71      1296123 :       cflags%norm_drho_spin = value
      72      1296123 :       cflags%rho_1_3 = value
      73      1296123 :       cflags%rho_spin_1_3 = value
      74      1296123 :       cflags%tau = value
      75      1296123 :       cflags%tau_spin = value
      76      1296123 :       cflags%laplace_rho = value
      77      1296123 :       cflags%laplace_rho_spin = value
      78      1296123 :    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       156015 :    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       156015 :                (cflags1%laplace_rho_spin .EQV. cflags2%laplace_rho_spin))
     102              : 
     103       156015 :    END FUNCTION xc_rho_cflags_equal
     104              : 
     105            0 : END MODULE xc_rho_cflags_types