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 Creates the EIP section of the input
      10              : !> \par History
      11              : !>      03.2006 created
      12              : !> \author Thomas D. Kuehne (tkuehne@phys.chem.ethz.ch)
      13              : ! **************************************************************************************************
      14              : MODULE input_cp2k_eip
      15              :    USE cp_output_handling,              ONLY: cp_print_key_section_create,&
      16              :                                               high_print_level,&
      17              :                                               medium_print_level
      18              :    USE input_constants,                 ONLY: use_bazant_eip,&
      19              :                                               use_lenosky_eip
      20              :    USE input_keyword_types,             ONLY: keyword_create,&
      21              :                                               keyword_release,&
      22              :                                               keyword_type
      23              :    USE input_section_types,             ONLY: section_add_keyword,&
      24              :                                               section_add_subsection,&
      25              :                                               section_create,&
      26              :                                               section_release,&
      27              :                                               section_type
      28              :    USE input_val_types,                 ONLY: enum_t
      29              :    USE string_utilities,                ONLY: s2a
      30              : #include "./base/base_uses.f90"
      31              : 
      32              :    IMPLICIT NONE
      33              :    PRIVATE
      34              : 
      35              :    LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
      36              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_eip'
      37              : 
      38              :    PUBLIC :: create_eip_section
      39              : 
      40              : CONTAINS
      41              : 
      42              : ! **************************************************************************************************
      43              : !> \brief Create the input section for EIP
      44              : !> \param section the section to create
      45              : !> \par History
      46              : !>      03.2006 created
      47              : !> \author Thomas D. Kuehne (tkuehne@phys.chem.ethz.ch)
      48              : ! **************************************************************************************************
      49         9284 :    SUBROUTINE create_eip_section(section)
      50              :       TYPE(section_type), POINTER                        :: section
      51              : 
      52              :       TYPE(keyword_type), POINTER                        :: keyword
      53              :       TYPE(section_type), POINTER                        :: subsection
      54              : 
      55              : !   ------------------------------------------------------------------------
      56              : 
      57         9284 :       CPASSERT(.NOT. ASSOCIATED(section))
      58              :       CALL section_create(section, __LOCATION__, name="EIP", &
      59              :                           description="This section contains all information to run an "// &
      60              :                           "Empirical Interatomic Potential (EIP) calculation.", &
      61         9284 :                           n_keywords=1, n_subsections=1, repeats=.FALSE.)
      62              : 
      63         9284 :       NULLIFY (subsection, keyword)
      64              : 
      65              :       CALL keyword_create(keyword, __LOCATION__, name="EIP_MODEL", &
      66              :                           description="Selects the empirical interaction potential model", &
      67              :                           usage="EIP_MODEL BAZANT", type_of_var=enum_t, &
      68              :                           n_var=1, repeats=.FALSE., variants=["EIP-MODEL"], &
      69              :                           enum_c_vals=s2a("BAZANT", "EDIP", "LENOSKY"), &
      70              :                           enum_i_vals=[use_bazant_eip, use_bazant_eip, use_lenosky_eip], &
      71              :                           enum_desc=s2a("Bazant potentials", &
      72              :                                         "Environment-Dependent Interatomic Potential", &
      73              :                                         "Lenosky potentials"), &
      74        18568 :                           default_i_val=use_lenosky_eip)
      75         9284 :       CALL section_add_keyword(section, keyword)
      76         9284 :       CALL keyword_release(keyword)
      77              : 
      78         9284 :       CALL create_eip_print_section(subsection)
      79         9284 :       CALL section_add_subsection(section, subsection)
      80         9284 :       CALL section_release(subsection)
      81              : 
      82         9284 :    END SUBROUTINE create_eip_section
      83              : 
      84              : ! **************************************************************************************************
      85              : !> \brief Creates the print section for the eip subsection
      86              : !> \param section the section to create
      87              : !> \par History
      88              : !>      03.2006 created
      89              : !> \author Thomas D. Kuehne (tkuehne@phys.chem.ethz.ch)
      90              : ! **************************************************************************************************
      91         9284 :    SUBROUTINE create_eip_print_section(section)
      92              :       TYPE(section_type), POINTER                        :: section
      93              : 
      94              :       TYPE(section_type), POINTER                        :: print_key
      95              : 
      96              : !   ------------------------------------------------------------------------
      97              : 
      98         9284 :       CPASSERT(.NOT. ASSOCIATED(section))
      99              :       CALL section_create(section, __LOCATION__, name="PRINT", &
     100              :                           description="Section of possible print options in EIP code.", &
     101         9284 :                           n_keywords=0, n_subsections=6, repeats=.FALSE.)
     102              : 
     103         9284 :       NULLIFY (print_key)
     104              : 
     105              :       CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGIES", &
     106              :                                        description="Controls the printing of the EIP energies.", &
     107         9284 :                                        print_level=medium_print_level, filename="__STD_OUT__")
     108         9284 :       CALL section_add_subsection(section, print_key)
     109         9284 :       CALL section_release(print_key)
     110              : 
     111              :       CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGIES_VAR", &
     112              :                                        description="Controls the printing of the variance of the EIP energies.", &
     113         9284 :                                        print_level=high_print_level, filename="__STD_OUT__")
     114         9284 :       CALL section_add_subsection(section, print_key)
     115         9284 :       CALL section_release(print_key)
     116              : 
     117              :       CALL cp_print_key_section_create(print_key, __LOCATION__, "FORCES", &
     118              :                                        description="Controls the printing of the EIP forces.", &
     119         9284 :                                        print_level=medium_print_level, filename="__STD_OUT__")
     120         9284 :       CALL section_add_subsection(section, print_key)
     121         9284 :       CALL section_release(print_key)
     122              : 
     123              :       CALL cp_print_key_section_create(print_key, __LOCATION__, "COORD_AVG", &
     124              :                                        description="Controls the printing of the average coordination number.", &
     125         9284 :                                        print_level=high_print_level, filename="__STD_OUT__")
     126         9284 :       CALL section_add_subsection(section, print_key)
     127         9284 :       CALL section_release(print_key)
     128              : 
     129              :       CALL cp_print_key_section_create(print_key, __LOCATION__, "COORD_VAR", &
     130              :                                        description="Controls the printing of the variance of the coordination number.", &
     131         9284 :                                        print_level=high_print_level, filename="__STD_OUT__")
     132         9284 :       CALL section_add_subsection(section, print_key)
     133         9284 :       CALL section_release(print_key)
     134              : 
     135              :       CALL cp_print_key_section_create(print_key, __LOCATION__, "COUNT", &
     136              :                                        description="Controls the printing of the number of function calls.", &
     137         9284 :                                        print_level=high_print_level, filename="__STD_OUT__")
     138         9284 :       CALL section_add_subsection(section, print_key)
     139         9284 :       CALL section_release(print_key)
     140              : 
     141         9284 :    END SUBROUTINE create_eip_print_section
     142              : 
     143              : END MODULE input_cp2k_eip