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             : ! **************************************************************************************************
       9             : !> \brief Excited state input section
      10             : !> \par History
      11             : !>      01.2020 created
      12             : !> \author jgh
      13             : ! **************************************************************************************************
      14             : MODULE input_cp2k_exstate
      15             :    USE input_constants,                 ONLY: xc_kernel_method_analytic,&
      16             :                                               xc_kernel_method_best,&
      17             :                                               xc_kernel_method_numeric
      18             :    USE input_keyword_types,             ONLY: keyword_create,&
      19             :                                               keyword_release,&
      20             :                                               keyword_type
      21             :    USE input_section_types,             ONLY: section_add_keyword,&
      22             :                                               section_create,&
      23             :                                               section_type
      24             :    USE kinds,                           ONLY: dp
      25             :    USE string_utilities,                ONLY: s2a
      26             : #include "./base/base_uses.f90"
      27             : 
      28             :    IMPLICIT NONE
      29             :    PRIVATE
      30             : 
      31             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_exstate'
      32             : 
      33             :    PUBLIC :: create_exstate_section
      34             : 
      35             : CONTAINS
      36             : 
      37             : ! **************************************************************************************************
      38             : !> \brief creates the EXCITED ENERGY section
      39             : !> \param section ...
      40             : !> \author JGH
      41             : ! **************************************************************************************************
      42        8546 :    SUBROUTINE create_exstate_section(section)
      43             :       TYPE(section_type), POINTER                        :: section
      44             : 
      45             :       TYPE(keyword_type), POINTER                        :: keyword
      46             : 
      47        8546 :       CPASSERT(.NOT. ASSOCIATED(section))
      48             : 
      49        8546 :       NULLIFY (keyword)
      50             :       CALL section_create(section, __LOCATION__, name="EXCITED_STATES", &
      51             :                           description="Sets the various options for Excited State Potential Energy Calculations", &
      52        8546 :                           n_keywords=1, n_subsections=0, repeats=.FALSE.)
      53             : 
      54             :       CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
      55             :                           description="Controls the activation of the excited states", &
      56             :                           usage="&EXCITED_STATES T", &
      57             :                           default_l_val=.FALSE., &
      58        8546 :                           lone_keyword_l_val=.TRUE.)
      59        8546 :       CALL section_add_keyword(section, keyword)
      60        8546 :       CALL keyword_release(keyword)
      61             : 
      62             :       CALL keyword_create(keyword, __LOCATION__, name="STATE", &
      63             :                           description="Excited state to be used in calculation. Negative values indicate state following.", &
      64             :                           usage="STATE 2", &
      65        8546 :                           default_i_val=1)
      66        8546 :       CALL section_add_keyword(section, keyword)
      67        8546 :       CALL keyword_release(keyword)
      68             : 
      69             :       CALL keyword_create(keyword, __LOCATION__, name="XC_KERNEL_METHOD", &
      70             :                           description="Method to evaluate XC Kernel contributions to forces", &
      71             :                           usage="XC_KERNEL_METHOD (BEST_AVAILABLE|ANALYTIC|NUMERIC)", &
      72             :                           enum_c_vals=s2a("BEST_AVAILABLE", "ANALYTIC", "NUMERIC"), &
      73             :                           enum_i_vals=(/xc_kernel_method_best, xc_kernel_method_analytic, xc_kernel_method_numeric/), &
      74        8546 :                           default_i_val=xc_kernel_method_best)
      75        8546 :       CALL section_add_keyword(section, keyword)
      76        8546 :       CALL keyword_release(keyword)
      77             : 
      78             :       CALL keyword_create(keyword, __LOCATION__, name="EPS_DELTA_RHO", &
      79             :                           description="Step size for finite difference calculation of functional derivatives.", &
      80             :                           usage="EPS_DELTA_RHO  1.E-02", &
      81        8546 :                           default_r_val=1.E-03_dp)
      82        8546 :       CALL section_add_keyword(section, keyword)
      83        8546 :       CALL keyword_release(keyword)
      84             : 
      85             :       CALL keyword_create(keyword, __LOCATION__, name="DIFF_ORDER", &
      86             :                           description="Order of finite differentiation formula used for functional derivatives.", &
      87             :                           usage="DIFF_ORDER 4", &
      88        8546 :                           default_i_val=6)
      89        8546 :       CALL section_add_keyword(section, keyword)
      90        8546 :       CALL keyword_release(keyword)
      91             : 
      92             :       CALL keyword_create(keyword, __LOCATION__, name="OVERLAP_DELTAT", &
      93             :                           description="Keyword for the computation of the overlap matrix between two consecutive time steps.", &
      94             :                           usage="OVERLAP_DELTAT", &
      95             :                           default_l_val=.FALSE., &
      96        8546 :                           lone_keyword_l_val=.TRUE.)
      97        8546 :       CALL section_add_keyword(section, keyword)
      98        8546 :       CALL keyword_release(keyword)
      99             : 
     100             :       CALL keyword_create(keyword, __LOCATION__, name="DEBUG_FORCES", &
     101             :                           description="Activate printing of intermediate forces in excited state force calculations.", &
     102             :                           usage="DEBUG_FORCES T", &
     103             :                           default_l_val=.FALSE., &
     104        8546 :                           lone_keyword_l_val=.TRUE.)
     105        8546 :       CALL section_add_keyword(section, keyword)
     106        8546 :       CALL keyword_release(keyword)
     107             : 
     108        8546 :    END SUBROUTINE create_exstate_section
     109             : 
     110             : END MODULE input_cp2k_exstate