nlo_types.F

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!--------------------------------------------------------------------------------------------------!
!   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 Nonlinear optical environment: input parameters and data shared by calculation stages.
! **************************************************************************************************
MODULE nlo_types
   USE cell_types,                      ONLY: cell_type
   USE kinds,                           ONLY: dp
   USE kpoint_types,                    ONLY: kpoint_release,&
                                              kpoint_type
   USE message_passing,                 ONLY: mp_para_env_type
   USE qs_mo_types,                     ONLY: mo_set_type
#include "../base/base_uses.f90"
 
   IMPLICIT NONE
 
   PRIVATE
 
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'nlo_types'
 
   PUBLIC                                            :: release_nlo_environment
   ! A frequency is either a regular energy grid or a signed link to an earlier field.
   TYPE, PUBLIC                                      :: nlo_frequency_type
      REAL(kind=dp)                                  :: start_ev = 0.0_dp, &
                                                        step_ev = 0.0_dp
      INTEGER                                        :: n_values = 0, &
                                                        reference = 0, &
                                                        sign = 1
   END TYPE nlo_frequency_type
 
   ! One instance, nlo_env, owns the input and the data shared by the five main stages.
   TYPE, PUBLIC                                      :: nlo_type
      INTEGER                                        :: order = 0, &
                                                        k_mesh(3) = 0
      LOGICAL, ALLOCATABLE                           :: elements(:, :)
      REAL(kind=dp)                                  :: t1_au = 0.0_dp
      REAL(kind=dp)                                  :: t2_au = 0.0_dp
      REAL(kind=dp)                                  :: transition_width_au = 0.0_dp
      TYPE(nlo_frequency_type)                       :: frequency(5)
      ! Number of independent tuples formed from FREQ_1,...,FREQ_ORDER.
      INTEGER                                        :: n_frequency_combinations = 0
      ! Data shared by preparation, Brillouin-zone integration and output.
      INTEGER                                        :: n_bands = 0, &
                                                        n_ao = 0, &
                                                        n_images = 0, &
                                                        n_kpoints = 0, &
                                                        n_spin = 0
 
      REAL(kind=dp)                                  :: min_direct_gap = 0.0_dp, &
                                                        projection_error = 0.0_dp
      ! AO matrices at lattice image R: H, S, and dipole d.
      ! Indices: (spin or Cartesian component, AO row, AO column, R).
      REAL(kind=dp), ALLOCATABLE                     :: h_ao_r(:, :, :, :), &
                                                        s_ao_r(:, :, :, :), &
                                                        d_ao_r(:, :, :, :)
 
      ! Integrated current: (output direction, input-direction code, frequency combination).
      COMPLEX(dp), ALLOCATABLE                       :: current_spectrum(:, :, :)
 
      ! Temporary matrices for one k point, allocated once for the integration stage.
      COMPLEX(dp), ALLOCATABLE                       :: band_connection_derivatives(:, :, :, :), &
                                                        band_hamiltonian_derivatives(:, :, :), &
                                                        current_flat(:, :), &
                                                        position_derivatives(:, :, :, :), &
                                                        hamiltonian_derivatives(:, :, :), &
                                                        rho0_derivatives(:, :, :), &
                                                        overlap_derivatives(:, :, :), &
                                                        velocity(:, :, :)
      INTEGER, ALLOCATABLE                           :: occupied(:)
      REAL(kind=dp), ALLOCATABLE                     :: energies(:)
 
      ! Number of spin/k-point tasks assigned to the reporting rank.
      INTEGER                                        :: progress_done = 0, &
                                                        progress_next = 1, &
                                                        progress_total = 0
      REAL(kind=dp)                                  :: progress_start = 0.0_dp
 
      TYPE(cell_type), POINTER                       :: cell => null()
      TYPE(kpoint_type), POINTER                     :: images => null()
      TYPE(mo_set_type), POINTER                     :: mos(:) => null()
      TYPE(mp_para_env_type), POINTER                :: para_env => null()
   END TYPE nlo_type
 
CONTAINS
 
! **************************************************************************************************
!> \brief Release NLO-owned matrices and the auxiliary k-point environment, if created.
!> \param nlo_env NLO settings and owned arrays to release
! **************************************************************************************************
   SUBROUTINE release_nlo_environment(nlo_env)
      TYPE(nlo_type), INTENT(INOUT)                      :: nlo_env
 
      CALL kpoint_release(nlo_env%images)
      NULLIFY (nlo_env%cell, nlo_env%mos, nlo_env%para_env)
      DEALLOCATE (nlo_env%h_ao_R, nlo_env%s_ao_R, nlo_env%d_ao_R, nlo_env%current_spectrum)
      IF (ALLOCATED(nlo_env%elements)) DEALLOCATE (nlo_env%elements)
 
   END SUBROUTINE release_nlo_environment
 
END MODULE nlo_types