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              : MODULE qs_fb_input
       9              :    USE bibliography,                    ONLY: Rayson2009
      10              :    USE cp_units,                        ONLY: cp_unit_to_cp2k
      11              :    USE input_keyword_types,             ONLY: keyword_create,&
      12              :                                               keyword_release,&
      13              :                                               keyword_type
      14              :    USE input_section_types,             ONLY: section_add_keyword,&
      15              :                                               section_create,&
      16              :                                               section_type
      17              :    USE input_val_types,                 ONLY: logical_t,&
      18              :                                               real_t
      19              :    USE kinds,                           ONLY: dp
      20              : #include "./base/base_uses.f90"
      21              : 
      22              :    IMPLICIT NONE
      23              :    PRIVATE
      24              : 
      25              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_fb_input'
      26              : 
      27              :    PUBLIC :: create_filtermatrix_section
      28              : 
      29              : CONTAINS
      30              : 
      31              : ! **************************************************************************************************
      32              : !> \brief Input section for filter matrix diagonalisation method
      33              : !> \param section : section to be created
      34              : !> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
      35              : ! **************************************************************************************************
      36        21708 :    SUBROUTINE create_filtermatrix_section(section)
      37              :       TYPE(section_type), POINTER                        :: section
      38              : 
      39              :       TYPE(keyword_type), POINTER                        :: keyword
      40              : 
      41        21708 :       CPASSERT(.NOT. ASSOCIATED(section))
      42              : 
      43              :       CALL section_create(section, __LOCATION__, name="FILTER_MATRIX", &
      44              :                           description=" ", &
      45        21708 :                           n_keywords=1, n_subsections=0, repeats=.FALSE.)
      46              : 
      47        21708 :       NULLIFY (keyword)
      48              : 
      49              :       CALL keyword_create(keyword, __LOCATION__, &
      50              :                           name="FILTER_TEMPERATURE", &
      51              :                           description="Temperature used for the filter function used "// &
      52              :                           "to construct the filter matrix.", &
      53              :                           repeats=.FALSE., &
      54              :                           n_var=1, &
      55              :                           type_of_var=real_t, &
      56              :                           default_r_val=cp_unit_to_cp2k(value=10000.0_dp, &
      57              :                                                         unit_str="K"), &
      58              :                           unit_str="K", &
      59              :                           usage="FILTER_TEMPERATURE [K] 10000", &
      60        43416 :                           citations=(/Rayson2009/))
      61        21708 :       CALL section_add_keyword(section, keyword)
      62        21708 :       CALL keyword_release(keyword)
      63              : 
      64              :       CALL keyword_create(keyword, __LOCATION__, &
      65              :                           name="AUTO_CUTOFF_SCALE", &
      66              :                           description="Scalar constant multiplied to maximum orbital "// &
      67              :                           "size of each atom, used for automatically "// &
      68              :                           "creating cutoff radii for atomic matrices", &
      69              :                           repeats=.FALSE., &
      70              :                           n_var=1, &
      71              :                           type_of_var=real_t, &
      72              :                           default_r_val=0.5_dp, &
      73              :                           usage="AUTO_CUTOFF_SCALE 0.5_dp", &
      74        43416 :                           citations=(/Rayson2009/))
      75        21708 :       CALL section_add_keyword(section, keyword)
      76        21708 :       CALL keyword_release(keyword)
      77              : 
      78              :       CALL keyword_create(keyword, __LOCATION__, &
      79              :                           name="EPS_FB", &
      80              :                           description="Default tolerance used in generating the filter "// &
      81              :                           "matrix. Anything less than EPS_FB will be "// &
      82              :                           "regarded as zero", &
      83              :                           repeats=.FALSE., &
      84              :                           n_var=1, &
      85              :                           type_of_var=real_t, &
      86              :                           default_r_val=1.e-12_dp, &
      87              :                           usage="EPS_FB 1.e-12", &
      88        43416 :                           citations=(/Rayson2009/))
      89        21708 :       CALL section_add_keyword(section, keyword)
      90        21708 :       CALL keyword_release(keyword)
      91              : 
      92              :       CALL keyword_create(keyword, __LOCATION__, &
      93              :                           name="COLLECTIVE_COMMUNICATION", &
      94              :                           description="If set to TRUE, then all MPI communications "// &
      95              :                           "required for the construction of the "// &
      96              :                           "filter matrix is done at the start and end "// &
      97              :                           "of each filter matrix calculation. This "// &
      98              :                           "makes communications more efficient, at "// &
      99              :                           "the expense of using more memory. If you "// &
     100              :                           "find the fb_fltrmat_add_blkcol_mpi times "// &
     101              :                           "at the end of CP2K output is high, then "// &
     102              :                           "run again with this option set to .TRUE.", &
     103              :                           repeats=.FALSE., &
     104              :                           n_var=1, &
     105              :                           type_of_var=logical_t, &
     106              :                           default_l_val=.FALSE., &
     107        21708 :                           usage="COLLECTIVE_COMMUNICATION T")
     108        21708 :       CALL section_add_keyword(section, keyword)
     109        21708 :       CALL keyword_release(keyword)
     110              : 
     111        21708 :    END SUBROUTINE create_filtermatrix_section
     112              : 
     113              : END MODULE qs_fb_input