!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright (C) 2000 - 2017  CP2K developers group                                               !
!--------------------------------------------------------------------------------------------------!

! **************************************************************************************************
!> \brief Defines control structures, which contain the parameters and the
!>      settings for the calculations.
! **************************************************************************************************
MODULE xas_control

   USE cp_log_handling,                 ONLY: cp_get_default_logger,&
                                              cp_logger_type,&
                                              cp_to_string
   USE cp_output_handling,              ONLY: cp_print_key_finished_output,&
                                              cp_print_key_unit_nr
   USE input_constants,                 ONLY: xas_1s_type,&
                                              xas_dscf,&
                                              xas_tp_fh,&
                                              xas_tp_flex,&
                                              xas_tp_hh,&
                                              xas_tp_xfh,&
                                              xas_tp_xhh,&
                                              xes_tp_val
   USE input_section_types,             ONLY: section_vals_type,&
                                              section_vals_val_get
   USE kinds,                           ONLY: dp
   USE memory_utilities,                ONLY: reallocate
#include "./base/base_uses.f90"

   IMPLICIT NONE

   PRIVATE

! **************************************************************************************************
!> \brief A type that holds controling information for a xas calculation
! **************************************************************************************************
   TYPE xas_control_type
      INTEGER                             :: ref_count
      INTEGER                             :: nexc_atoms
      INTEGER                             :: nexc_search
      INTEGER                             :: state_type
      INTEGER                             :: xas_method
      INTEGER                             :: dipole_form
      INTEGER                             :: added_mos
      INTEGER                             :: max_iter_added
      INTEGER                             :: ngauss
      INTEGER                             :: stride
      INTEGER, DIMENSION(:), POINTER      :: exc_atoms
      LOGICAL                             :: cubes, do_centers
      LOGICAL                             :: xas_restart
      INTEGER, DIMENSION(:), POINTER      :: list_cubes
!
      REAL(dp)                            :: eps_added
      REAL(dp)                            :: xes_core_occupation
      REAL(dp)                            :: xes_homo_occupation
      REAL(dp)                            :: nel_tot, xas_core_occupation
   END TYPE xas_control_type

   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xas_control'

! *** Public data types ***

   PUBLIC :: xas_control_type

! *** Public subroutines ***

   PUBLIC :: read_xas_control, write_xas_control, xas_control_create, &
             xas_control_release

CONTAINS

! **************************************************************************************************
!> \brief read from input the instructions for a xes/xas calculation
!> \param xas_control control variables
!>       error
!> \param xas_section ...
!> \par History
!>      04.2005 created [MI]
! **************************************************************************************************
   SUBROUTINE read_xas_control(xas_control, xas_section)

      TYPE(xas_control_type)                             :: xas_control
      TYPE(section_vals_type), POINTER                   :: xas_section

      CHARACTER(LEN=*), PARAMETER :: routineN = 'read_xas_control', &
         routineP = moduleN//':'//routineN

      INTEGER                                            :: i, ir, n_rep, nex_at
      INTEGER, DIMENSION(:), POINTER                     :: list
      LOGICAL                                            :: hempty, was_present

      was_present = .FALSE.

      NULLIFY (list)

      CALL section_vals_val_get(xas_section, "METHOD", &
                                i_val=xas_control%xas_method)

      CALL section_vals_val_get(xas_section, "DIPOLE_FORM", &
                                i_val=xas_control%dipole_form)

      CALL section_vals_val_get(xas_section, "RESTART", &
                                l_val=xas_control%xas_restart)

      CALL section_vals_val_get(xas_section, "STATE_TYPE", &
                                i_val=xas_control%state_type)

      CALL section_vals_val_get(xas_section, "STATE_SEARCH", &
                                i_val=xas_control%nexc_search)

      CALL section_vals_val_get(xas_section, "XAS_CORE", &
                                r_val=xas_control%xas_core_occupation)

      CALL section_vals_val_get(xas_section, "XAS_TOT_EL", &
                                r_val=xas_control%nel_tot)

      CALL section_vals_val_get(xas_section, "XES_CORE", &
                                r_val=xas_control%xes_core_occupation)

      CALL section_vals_val_get(xas_section, "XES_EMPTY_HOMO", &
                                l_val=hempty)
      IF (hempty) THEN
         xas_control%xes_homo_occupation = 0
      ELSE
         xas_control%xes_homo_occupation = 1
      END IF

! It should be further generalized
      IF (.NOT. ASSOCIATED(xas_control%exc_atoms)) THEN
         CALL section_vals_val_get(xas_section, "ATOMS_LIST", &
                                   n_rep_val=n_rep)

         IF (n_rep > 0) THEN
            nex_at = 0
            DO ir = 1, n_rep
               NULLIFY (list)
               CALL section_vals_val_get(xas_section, "ATOMS_LIST", &
                                         i_rep_val=ir, i_vals=list)

               IF (ASSOCIATED(list)) THEN
                  CALL reallocate(xas_control%exc_atoms, 1, nex_at+SIZE(list))
                  DO i = 1, SIZE(list)
                     xas_control%exc_atoms(i+nex_at) = list(i)
                  END DO
                  xas_control%nexc_atoms = nex_at+SIZE(list)
                  nex_at = nex_at+SIZE(list)
               END IF
            END DO ! ir
         END IF
      END IF

      IF (.NOT. ASSOCIATED(xas_control%exc_atoms)) THEN
         xas_control%nexc_atoms = 1
         ALLOCATE (xas_control%exc_atoms(1))
         xas_control%exc_atoms(1) = 1
      END IF

      CALL section_vals_val_get(xas_section, "ADDED_MOS", &
                                i_val=xas_control%added_mos)

      CALL section_vals_val_get(xas_section, "MAX_ITER_ADDED", &
                                i_val=xas_control%max_iter_added)

      CALL section_vals_val_get(xas_section, "EPS_ADDED", &
                                r_val=xas_control%eps_added)

      CALL section_vals_val_get(xas_section, "NGAUSS", &
                                i_val=xas_control%ngauss)

   END SUBROUTINE read_xas_control

! **************************************************************************************************
!> \brief write on the instructions for a xes/xas calculation
!> \param xas_control control variables
!>       error
!> \param dft_section ...
!> \par History
!>      12.2005 created [MI]
! **************************************************************************************************
   SUBROUTINE write_xas_control(xas_control, dft_section)

      TYPE(xas_control_type)                             :: xas_control
      TYPE(section_vals_type), POINTER                   :: dft_section

      CHARACTER(LEN=*), PARAMETER :: routineN = 'write_xas_control', &
         routineP = moduleN//':'//routineN

      INTEGER                                            :: output_unit
      TYPE(cp_logger_type), POINTER                      :: logger

      logger => cp_get_default_logger()
      output_unit = cp_print_key_unit_nr(logger, dft_section, &
                                         "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
      IF (output_unit > 0) THEN
         SELECT CASE (xas_control%xas_method)
         CASE (xas_tp_hh)
            WRITE (UNIT=output_unit, FMT="(/,T2,A,T40,A)") &
               "XAS| Method:", &
               "      Transition potential with half hole"
         CASE (xas_tp_xhh)
            WRITE (UNIT=output_unit, FMT="(/,T2,A,T40,A)") &
               "XAS| Method:", &
               "      Transition potential with excited half hole"
         CASE (xas_tp_fh)
            WRITE (UNIT=output_unit, FMT="(/,T2,A,T40,A)") &
               "XAS| Method:", &
               "      Transition potential with full hole"
         CASE (xas_tp_xfh)
            WRITE (UNIT=output_unit, FMT="(/,T2,A,T40,A)") &
               "XAS| Method:", &
               "      Transition potential with excited full hole"
         CASE (xes_tp_val)
            WRITE (UNIT=output_unit, FMT="(/,T2,A,T40,A)") &
               "XAS| Method:", &
               " Only XES with full core and hole in lumo"
         CASE (xas_tp_flex)
            WRITE (UNIT=output_unit, FMT="(/,T2,A,T25,A)") &
               "XAS| Method:", &
               "      Transition potential with occupation of core state given from input"
         CASE (xas_dscf)
            WRITE (UNIT=output_unit, FMT="(/,T2,A,T40,A)") &
               "XAS| Method:", &
               "         DSCF for the first excited state"
         CASE default
            CPABORT("unknown xas method "//TRIM(ADJUSTL(cp_to_string(xas_control%xas_method))))
         END SELECT
         IF (xas_control%xas_restart) THEN
            WRITE (UNIT=output_unit, FMT="(/,T2,A,T30,A)") &
               "XAS|", " Orbitals read from atom-specific restart file when available"
         END IF
      END IF
      CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
                                        "PRINT%DFT_CONTROL_PARAMETERS")
   END SUBROUTINE write_xas_control

!****f* xas_control/xas_control_create/retain/release *

! **************************************************************************************************
!> \brief create retain release the xas_control_type
!> \param xas_control ...
!> \par History
!>      04.2005 created [MI]
! **************************************************************************************************
   SUBROUTINE xas_control_create(xas_control)

      TYPE(xas_control_type), POINTER                    :: xas_control

      CHARACTER(len=*), PARAMETER :: routineN = 'xas_control_create', &
         routineP = moduleN//':'//routineN

      CPASSERT(.NOT. ASSOCIATED(xas_control))
      ALLOCATE (xas_control)

      xas_control%ref_count = 1
      xas_control%xas_method = xas_tp_hh
      xas_control%nexc_atoms = 1
      xas_control%nexc_search = -1
      xas_control%state_type = xas_1s_type
      xas_control%xas_restart = .FALSE.
      xas_control%added_mos = 0
      xas_control%xes_core_occupation = 1.0_dp
      xas_control%xes_homo_occupation = 1.0_dp
      NULLIFY (xas_control%exc_atoms)
      xas_control%cubes = .FALSE.
      xas_control%do_centers = .FALSE.
      NULLIFY (xas_control%list_cubes)

   END SUBROUTINE xas_control_create

! **************************************************************************************************
!> \brief ...
!> \param xas_control ...
! **************************************************************************************************
   SUBROUTINE xas_control_release(xas_control)

      TYPE(xas_control_type), POINTER                    :: xas_control

      CHARACTER(len=*), PARAMETER :: routineN = 'xas_control_release', &
         routineP = moduleN//':'//routineN

      IF (ASSOCIATED(xas_control)) THEN
         CPASSERT(xas_control%ref_count > 0)
         xas_control%ref_count = xas_control%ref_count-1
         IF (xas_control%ref_count == 0) THEN
            IF (ASSOCIATED(xas_control%exc_atoms)) THEN
               DEALLOCATE (xas_control%exc_atoms)
            END IF
            IF (ASSOCIATED(xas_control%list_cubes)) THEN
               DEALLOCATE (xas_control%list_cubes)
            END IF
            DEALLOCATE (xas_control)
         END IF
      END IF

   END SUBROUTINE xas_control_release

! **************************************************************************************************
!> \brief ...
!> \param xas_control ...
! **************************************************************************************************
   SUBROUTINE xas_control_retain(xas_control)

      TYPE(xas_control_type), POINTER                    :: xas_control

      CHARACTER(len=*), PARAMETER :: routineN = 'xas_control_retain', &
         routineP = moduleN//':'//routineN

      CPASSERT(ASSOCIATED(xas_control))
      xas_control%ref_count = xas_control%ref_count+1

   END SUBROUTINE xas_control_retain

END MODULE xas_control
