tblite_types.F

Go to the documentation of this file.

!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!
 
! **************************************************************************************************
!> \brief types for tblite
!> \author JVP
!> \history creation 09.2024
! **************************************************************************************************
 
MODULE tblite_types
 
#if defined(__TBLITE)
   USE mctc_io, ONLY: structure_type, new
   USE tblite_xtb_calculator, ONLY: xtb_calculator
   USE tblite_container, ONLY: container_cache
   USE tblite_scf_mixer, ONLY: mixer_type
   USE tblite_wavefunction_type, ONLY: wavefunction_type
   USE tblite_scf_potential, ONLY: potential_type
   USE tblite_param, ONLY: param_record
#endif
 
   USE cp_dbcsr_api, ONLY: dbcsr_p_type
   USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
   USE input_constants, ONLY: tblite_mixer_damping_default, &
                              tblite_mixer_iterations_default, &
                              tblite_mixer_max_weight_default, &
                              tblite_mixer_min_weight_default, &
                              tblite_mixer_omega0_default, &
                              tblite_mixer_weight_factor_default, &
                              tblite_solver_gvd
   USE kinds, ONLY: dp
 
#include "./base/base_uses.f90"
   IMPLICIT NONE
 
   PRIVATE
 
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'tblite_types'
 
   PUBLIC :: tblite_type, deallocate_tblite_type, allocate_tblite_type
 
   TYPE tblite_type
 
      LOGICAL                                            :: use_virial = .false.
      INTEGER, ALLOCATABLE                               :: el_num(:)
 
      REAL(kind=dp)                                      :: accuracy = 1.0_dp
      REAL(kind=dp), DIMENSION(3, 3)                     :: sigma = -1.0_dp
      REAL(kind=dp), ALLOCATABLE                         :: e_hal(:)
      REAL(kind=dp), ALLOCATABLE                         :: e_rep(:)
      REAL(kind=dp), ALLOCATABLE                         :: e_disp(:)
      REAL(kind=dp), ALLOCATABLE                         :: e_scd(:)
      REAL(kind=dp), ALLOCATABLE                         :: e_es(:)
      REAL(kind=dp), ALLOCATABLE                         :: e_int(:)
      REAL(kind=dp), ALLOCATABLE                         :: selfenergy(:)
      REAL(kind=dp), ALLOCATABLE                         :: cn(:)
 
      REAL(kind=dp), ALLOCATABLE                         :: grad(:, :)
      !derivatives w. r. t. coordination number
      REAL(kind=dp), ALLOCATABLE                         :: dsedcn(:)
      REAL(kind=dp), ALLOCATABLE                         :: dcndr(:, :, :)
      REAL(kind=dp), ALLOCATABLE                         :: dcndl(:, :, :)
 
      TYPE(dbcsr_p_type), DIMENSION(:), POINTER          :: dipbra => null(), &
                                                            dipket => null()
      TYPE(dbcsr_p_type), DIMENSION(:), POINTER          :: quadbra => null(), &
                                                            quadket => null()
      TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER       :: rho_ao_kp_ref => null()
      INTEGER                                            :: mixer_memory = tblite_mixer_iterations_default
      INTEGER                                            :: mixer_solver = tblite_solver_gvd
      REAL(kind=dp)                                      :: mixer_damping = tblite_mixer_damping_default
      REAL(kind=dp)                                      :: mixer_max_weight = tblite_mixer_max_weight_default
      REAL(kind=dp)                                      :: mixer_min_weight = tblite_mixer_min_weight_default
      REAL(kind=dp)                                      :: mixer_omega0 = tblite_mixer_omega0_default
      REAL(kind=dp)                                      :: mixer_weight_factor = tblite_mixer_weight_factor_default
 
#if defined(__TBLITE)
      TYPE(structure_type)                               :: mol = structure_type()
      TYPE(xtb_calculator)                               :: calc = xtb_calculator()
      TYPE(container_cache)                              :: cache = container_cache()
      TYPE(container_cache)                              :: dcache = container_cache()
      TYPE(container_cache)                              :: icache = container_cache()
      TYPE(wavefunction_type)                            :: wfn = wavefunction_type()
      TYPE(potential_type)                               :: pot = potential_type()
      CLASS(mixer_type), ALLOCATABLE                     :: mixer
      TYPE(param_record), ALLOCATABLE                    :: param
#endif
 
   END TYPE tblite_type
 
CONTAINS
 
! **************************************************************************************************
!> \brief ...
!> \param tb_tblite ...
! **************************************************************************************************
   SUBROUTINE allocate_tblite_type(tb_tblite)
 
      TYPE(tblite_type), POINTER                         :: tb_tblite
 
      CALL deallocate_tblite_type(tb_tblite)
 
      ALLOCATE (tb_tblite)
 
   END SUBROUTINE allocate_tblite_type
 
! **************************************************************************************************
!> \brief ...
!> \param tb_tblite ...
! **************************************************************************************************
   SUBROUTINE deallocate_tblite_type(tb_tblite)
 
      TYPE(tblite_type), POINTER                         :: tb_tblite
 
      IF (ASSOCIATED(tb_tblite)) THEN
         IF (ALLOCATED(tb_tblite%el_num)) DEALLOCATE (tb_tblite%el_num)
 
         IF (ALLOCATED(tb_tblite%e_hal)) DEALLOCATE (tb_tblite%e_hal)
         IF (ALLOCATED(tb_tblite%e_rep)) DEALLOCATE (tb_tblite%e_rep)
         IF (ALLOCATED(tb_tblite%e_disp)) DEALLOCATE (tb_tblite%e_disp)
         IF (ALLOCATED(tb_tblite%e_scd)) DEALLOCATE (tb_tblite%e_scd)
         IF (ALLOCATED(tb_tblite%e_es)) DEALLOCATE (tb_tblite%e_es)
         IF (ALLOCATED(tb_tblite%e_int)) DEALLOCATE (tb_tblite%e_int)
         IF (ALLOCATED(tb_tblite%selfenergy)) DEALLOCATE (tb_tblite%selfenergy)
         IF (ALLOCATED(tb_tblite%cn)) DEALLOCATE (tb_tblite%cn)
 
         IF (ALLOCATED(tb_tblite%grad)) DEALLOCATE (tb_tblite%grad)
         IF (ALLOCATED(tb_tblite%dsedcn)) DEALLOCATE (tb_tblite%dsedcn)
         IF (ALLOCATED(tb_tblite%dcndr)) DEALLOCATE (tb_tblite%dcndr)
         IF (ALLOCATED(tb_tblite%dcndL)) DEALLOCATE (tb_tblite%dcndL)
 
         IF (ASSOCIATED(tb_tblite%dipbra)) &
            CALL dbcsr_deallocate_matrix_set(tb_tblite%dipbra)
         IF (ASSOCIATED(tb_tblite%dipket)) &
            CALL dbcsr_deallocate_matrix_set(tb_tblite%dipket)
         IF (ASSOCIATED(tb_tblite%quadbra)) &
            CALL dbcsr_deallocate_matrix_set(tb_tblite%quadbra)
         IF (ASSOCIATED(tb_tblite%quadket)) &
            CALL dbcsr_deallocate_matrix_set(tb_tblite%quadket)
         IF (ASSOCIATED(tb_tblite%rho_ao_kp_ref)) &
            CALL dbcsr_deallocate_matrix_set(tb_tblite%rho_ao_kp_ref)
#if defined(__TBLITE)
         IF (ALLOCATED(tb_tblite%mixer)) DEALLOCATE (tb_tblite%mixer)
         IF (ALLOCATED(tb_tblite%param)) DEALLOCATE (tb_tblite%param)
#endif
 
         DEALLOCATE (tb_tblite)
      END IF
 
   END SUBROUTINE deallocate_tblite_type
 
END MODULE tblite_types