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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 input section for atomic properties 10 : !> \par History 11 : !> 07.2011 created 12 : !> \author JHU 13 : ! ************************************************************************************************** 14 : MODULE input_cp2k_atprop 15 : USE bibliography, ONLY: Kikuchi2009 16 : USE input_keyword_types, ONLY: keyword_create,& 17 : keyword_release,& 18 : keyword_type 19 : USE input_section_types, ONLY: section_add_keyword,& 20 : section_create,& 21 : section_type 22 : #include "./base/base_uses.f90" 23 : 24 : IMPLICIT NONE 25 : PRIVATE 26 : 27 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE. 28 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_atprop' 29 : 30 : PUBLIC :: create_atprop_section 31 : 32 : CONTAINS 33 : 34 : ! ************************************************************************************************** 35 : !> \brief Creates the ATOMIC section 36 : !> \param section the section to create 37 : !> \author JHU 38 : ! ************************************************************************************************** 39 8428 : SUBROUTINE create_atprop_section(section) 40 : TYPE(section_type), POINTER :: section 41 : 42 : TYPE(keyword_type), POINTER :: keyword 43 : 44 8428 : CPASSERT(.NOT. ASSOCIATED(section)) 45 : CALL section_create(section, __LOCATION__, name="ATOMIC", & 46 : description="Controls the calculation of atomic properties. "// & 47 : "Printing is controlled by FORCE_EVAL / PRINT / PROGRAM_RUN_INFO", & 48 : repeats=.FALSE., & 49 16856 : citations=(/Kikuchi2009/)) 50 : 51 8428 : NULLIFY (keyword) 52 : 53 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY", & 54 : description="Calculate atomic energies ", & 55 : usage="ENERGY {logical}", & 56 : repeats=.FALSE., & 57 : n_var=1, & 58 : default_l_val=.FALSE., & 59 8428 : lone_keyword_l_val=.TRUE.) 60 8428 : CALL section_add_keyword(section, keyword) 61 8428 : CALL keyword_release(keyword) 62 : 63 : CALL keyword_create(keyword, __LOCATION__, name="PRESSURE", & 64 : description="Calculate atomic pressure tensors ", & 65 : usage="PRESSURE {logical}", & 66 : repeats=.FALSE., & 67 : n_var=1, & 68 : default_l_val=.FALSE., & 69 8428 : lone_keyword_l_val=.TRUE.) 70 8428 : CALL section_add_keyword(section, keyword) 71 8428 : CALL keyword_release(keyword) 72 : 73 8428 : END SUBROUTINE create_atprop_section 74 : 75 : END MODULE input_cp2k_atprop