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              : MODULE se_fock_matrix_dbg
       9              :    USE cp_dbcsr_api,                    ONLY: dbcsr_p_type,&
      10              :                                               dbcsr_set
      11              :    USE cp_dbcsr_contrib,                ONLY: dbcsr_dot
      12              :    USE kinds,                           ONLY: dp
      13              :    USE qs_energy_types,                 ONLY: init_qs_energy,&
      14              :                                               qs_energy_type
      15              :    USE qs_environment_types,            ONLY: qs_environment_type
      16              :    USE se_fock_matrix_coulomb,          ONLY: build_fock_matrix_coulomb_lr
      17              :    USE semi_empirical_store_int_types,  ONLY: semi_empirical_si_type
      18              : #include "./base/base_uses.f90"
      19              : 
      20              :    IMPLICIT NONE
      21              :    PRIVATE
      22              : 
      23              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'se_fock_matrix_dbg'
      24              :    LOGICAL, PARAMETER, PRIVATE          :: debug_this_module = .FALSE.
      25              : 
      26              :    PUBLIC :: dbg_energy_coulomb_lr
      27              : 
      28              : CONTAINS
      29              : 
      30              : ! **************************************************************************************************
      31              : !> \brief Debug routine for long-range energy (debug value of EWALD vs VALUE KS)
      32              : !> \param energy ...
      33              : !> \param ks_matrix ...
      34              : !> \param nspins ...
      35              : !> \param qs_env ...
      36              : !> \param matrix_p ...
      37              : !> \param calculate_forces ...
      38              : !> \param store_int_env ...
      39              : !> \author Teodoro Laino [tlaino] - 04.2009
      40              : ! **************************************************************************************************
      41            0 :    SUBROUTINE dbg_energy_coulomb_lr(energy, ks_matrix, nspins, qs_env, matrix_p, &
      42              :                                     calculate_forces, store_int_env)
      43              :       TYPE(qs_energy_type), POINTER                      :: energy
      44              :       TYPE(dbcsr_p_type), DIMENSION(:), POINTER          :: ks_matrix
      45              :       INTEGER, INTENT(IN)                                :: nspins
      46              :       TYPE(qs_environment_type), POINTER                 :: qs_env
      47              :       TYPE(dbcsr_p_type), DIMENSION(:), POINTER          :: matrix_p
      48              :       LOGICAL, INTENT(IN)                                :: calculate_forces
      49              :       TYPE(semi_empirical_si_type), POINTER              :: store_int_env
      50              : 
      51              :       INTEGER                                            :: ispin
      52              :       REAL(KIND=dp)                                      :: ecoul
      53              : 
      54              : ! Zero structures only for debugging purpose
      55              : 
      56            0 :       CALL init_qs_energy(energy)
      57            0 :       DO ispin = 1, nspins
      58            0 :          CALL dbcsr_set(ks_matrix(ispin)%matrix, 0.0_dp)
      59              :       END DO
      60              : 
      61              :       ! Evaluate Coulomb Long-Range
      62              :       CALL build_fock_matrix_coulomb_lr(qs_env, ks_matrix, matrix_p, energy, calculate_forces, &
      63            0 :                                         store_int_env)
      64              : 
      65              :       ! Compute the Hartree energy
      66            0 :       DO ispin = 1, nspins
      67            0 :          CALL dbcsr_dot(ks_matrix(ispin)%matrix, matrix_p(ispin)%matrix, ecoul)
      68            0 :          energy%hartree = energy%hartree + ecoul
      69              : 
      70            0 :          WRITE (*, *) ispin, "ECOUL ", ecoul
      71              :       END DO
      72            0 :       WRITE (*, *) "ENUC in DBG:", energy%core_overlap
      73              : 
      74              :       ! Debug statements
      75            0 :       WRITE (*, *) "TOTAL ENE", 0.5_dp*energy%hartree + energy%core_overlap
      76            0 :       CPABORT("Debug energy for Coulomb Long-Range")
      77              : 
      78            0 :    END SUBROUTINE dbg_energy_coulomb_lr
      79              : 
      80              : END MODULE se_fock_matrix_dbg