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              : ! **************************************************************************************************
       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         9300 :    SUBROUTINE create_exstate_section(section)
      43              :       TYPE(section_type), POINTER                        :: section
      44              : 
      45              :       TYPE(keyword_type), POINTER                        :: keyword
      46              : 
      47         9300 :       CPASSERT(.NOT. ASSOCIATED(section))
      48              : 
      49         9300 :       NULLIFY (keyword)
      50              :       CALL section_create(section, __LOCATION__, name="EXCITED_STATES", &
      51              :                           description="Sets the various options for Excited State Potential Energy Calculations", &
      52         9300 :                           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         9300 :                           lone_keyword_l_val=.TRUE.)
      59         9300 :       CALL section_add_keyword(section, keyword)
      60         9300 :       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         9300 :                           default_i_val=1)
      66         9300 :       CALL section_add_keyword(section, keyword)
      67         9300 :       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         9300 :                           default_i_val=xc_kernel_method_best)
      75         9300 :       CALL section_add_keyword(section, keyword)
      76         9300 :       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         9300 :                           default_r_val=1.E-03_dp)
      82         9300 :       CALL section_add_keyword(section, keyword)
      83         9300 :       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         9300 :                           default_i_val=6)
      89         9300 :       CALL section_add_keyword(section, keyword)
      90         9300 :       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         9300 :                           lone_keyword_l_val=.TRUE.)
      97         9300 :       CALL section_add_keyword(section, keyword)
      98         9300 :       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         9300 :                           lone_keyword_l_val=.TRUE.)
     105         9300 :       CALL section_add_keyword(section, keyword)
     106         9300 :       CALL keyword_release(keyword)
     107              : 
     108         9300 :    END SUBROUTINE create_exstate_section
     109              : 
     110              : END MODULE input_cp2k_exstate