Line data    Source code

       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             : MODULE qs_kernel_types
       9             :    USE admm_types,                      ONLY: admm_env_release,&
      10             :                                               admm_type
      11             :    USE cp_control_types,                ONLY: admm_control_release,&
      12             :                                               admm_control_type
      13             :    USE hfx_types,                       ONLY: hfx_release,&
      14             :                                               hfx_type
      15             :    USE input_section_types,             ONLY: section_vals_type
      16             :    USE kinds,                           ONLY: dp
      17             :    USE lri_environment_types,           ONLY: lri_density_type,&
      18             :                                               lri_environment_type
      19             :    USE qs_tddfpt2_stda_types,           ONLY: stda_env_type
      20             :    USE xc_derivative_set_types,         ONLY: xc_derivative_set_type,&
      21             :                                               xc_dset_release
      22             :    USE xc_rho_cflags_types,             ONLY: xc_rho_cflags_type
      23             :    USE xc_rho_set_types,                ONLY: xc_rho_set_release,&
      24             :                                               xc_rho_set_type
      25             : #include "./base/base_uses.f90"
      26             : 
      27             :    IMPLICIT NONE
      28             : 
      29             :    PRIVATE
      30             : 
      31             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_kernel_types'
      32             : 
      33             :    LOGICAL, PARAMETER, PRIVATE          :: debug_this_module = .FALSE.
      34             :    ! number of first derivative components (3: d/dx, d/dy, d/dz)
      35             :    INTEGER, PARAMETER, PRIVATE          :: nderivs = 3
      36             :    INTEGER, PARAMETER, PRIVATE          :: maxspins = 2
      37             : 
      38             :    PUBLIC :: full_kernel_env_type, kernel_env_type
      39             :    PUBLIC :: release_kernel_env
      40             : 
      41             : ! **************************************************************************************************
      42             : !> \brief Collection of variables required to evaluate adiabatic TDDFPT kernel.
      43             : !> \par History
      44             : !>   * 12.2016 created [Sergey Chulkov]
      45             : ! **************************************************************************************************
      46             :    TYPE full_kernel_env_type
      47             :       ! ground state electron density
      48             :       TYPE(xc_rho_set_type), POINTER                     :: xc_rho_set => Null()
      49             :       ! response density
      50             :       TYPE(xc_rho_set_type), POINTER                     :: xc_rho1_set => Null()
      51             :       !> first and second derivatives of exchange-correlation functional
      52             :       TYPE(xc_derivative_set_type)                       :: xc_deriv_set = xc_derivative_set_type()
      53             :       !> XC input section
      54             :       LOGICAL                                            :: do_exck = .FALSE.
      55             :       TYPE(section_vals_type), POINTER                   :: xc_section => Null()
      56             :       !> flags which indicate required components of the exchange-correlation functional
      57             :       !> (density, gradient, etc)
      58             :       TYPE(xc_rho_cflags_type)                           :: xc_rho1_cflags = xc_rho_cflags_type()
      59             :       !> the method used to compute position derivatives of densities and potentials
      60             :       INTEGER                                            :: deriv_method_id = -1
      61             :       !> the density smoothing method
      62             :       INTEGER                                            :: rho_smooth_id = -1
      63             :       !> scaling coefficients in the linear combination:
      64             :       !> K = alpha * K_{\alpha,\alpha} + beta * K_{\alpha,\beta}
      65             :       REAL(kind=dp)                                      :: alpha = -1.0_dp, beta = -1.0_dp
      66             :       !> flags for finite differences/analytic XC kernels
      67             :       LOGICAL                                            :: deriv2_analytic = .FALSE.
      68             :       LOGICAL                                            :: deriv3_analytic = .FALSE.
      69             :       ! Local resolution of the identity for Coulomb
      70             :       TYPE(lri_environment_type), POINTER                :: lri_env => Null()
      71             :       TYPE(lri_density_type), POINTER                    :: lri_density => Null()
      72             :       ! Short range HFX integral environment
      73             :       TYPE(hfx_type), DIMENSION(:, :), POINTER           :: x_data => Null()
      74             :       TYPE(section_vals_type), POINTER                   :: hfxsr_section => Null()
      75             :       TYPE(admm_type), POINTER                           :: admm_env => Null()
      76             :       TYPE(admm_control_type), POINTER                   :: admm_control => NULL()
      77             :    END TYPE full_kernel_env_type
      78             : ! **************************************************************************************************
      79             : !> \brief Type to hold environments for the different kernels
      80             : !> \par History
      81             : !>   * 04.2019 created [JHU]
      82             : ! **************************************************************************************************
      83             :    TYPE kernel_env_type
      84             :       TYPE(full_kernel_env_type), POINTER                :: full_kernel => Null()
      85             :       TYPE(full_kernel_env_type), POINTER                :: admm_kernel => Null()
      86             :       TYPE(stda_env_type), POINTER                       :: stda_kernel => Null()
      87             :    END TYPE kernel_env_type
      88             : 
      89             : CONTAINS
      90             : 
      91             : ! **************************************************************************************************
      92             : !> \brief Release kernel environment.
      93             : !> \param kernel_env  kernel environment (destroyed on exit)
      94             : !> \par History
      95             : !>    * 02.2017 created [Sergey Chulkov]
      96             : ! **************************************************************************************************
      97         686 :    SUBROUTINE release_kernel_env(kernel_env)
      98             :       TYPE(full_kernel_env_type), POINTER                :: kernel_env
      99             : 
     100         686 :       IF (ASSOCIATED(kernel_env)) THEN
     101         686 :          IF (ASSOCIATED(kernel_env%xc_rho1_set)) THEN
     102         686 :             CALL xc_rho_set_release(kernel_env%xc_rho1_set)
     103         686 :             DEALLOCATE (kernel_env%xc_rho1_set)
     104             :          END IF
     105         686 :          CALL xc_dset_release(kernel_env%xc_deriv_set)
     106         686 :          IF (ASSOCIATED(kernel_env%xc_rho_set)) THEN
     107         686 :             CALL xc_rho_set_release(kernel_env%xc_rho_set)
     108         686 :             DEALLOCATE (kernel_env%xc_rho_set)
     109             :          END IF
     110         686 :          IF (ASSOCIATED(kernel_env%x_data)) THEN
     111           4 :             CALL hfx_release(kernel_env%x_data)
     112             :          END IF
     113         686 :          IF (ASSOCIATED(kernel_env%admm_env)) THEN
     114           4 :             CALL admm_env_release(kernel_env%admm_env)
     115             :          END IF
     116         686 :          IF (ASSOCIATED(kernel_env%admm_control)) THEN
     117           4 :             CALL admm_control_release(kernel_env%admm_control)
     118             :          END IF
     119             :       END IF
     120             : 
     121         686 :    END SUBROUTINE release_kernel_env
     122             : 
     123           0 : END MODULE qs_kernel_types