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 function that builds the projection of MO in RTP section of the input
      10             : !> \author Guillaume Le Breton 04.2023
      11             : ! **************************************************************************************************
      12             : MODULE input_cp2k_projection_rtp
      13             :    USE cp_output_handling,              ONLY: cp_print_key_section_create
      14             :    USE input_constants,                 ONLY: proj_mo_ref_scf,&
      15             :                                               proj_mo_ref_xas_tdp
      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_add_subsection,&
      21             :                                               section_create,&
      22             :                                               section_release,&
      23             :                                               section_type
      24             :    USE input_val_types,                 ONLY: integer_t
      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_projection_rtp'
      32             : 
      33             :    PUBLIC :: create_projection_rtp_section
      34             : 
      35             : CONTAINS
      36             : 
      37             : ! **************************************************************************************************
      38             : !> \brief creates the section for time dependent projection of the MOs
      39             : !> \param section ...
      40             : !> \author Guillaume Le Breton
      41             : ! **************************************************************************************************
      42        9190 :    SUBROUTINE create_projection_rtp_section(section)
      43             :       TYPE(section_type), POINTER                        :: section
      44             : 
      45             :       TYPE(keyword_type), POINTER                        :: keyword
      46             :       TYPE(section_type), POINTER                        :: subsection
      47             : 
      48        9190 :       CPASSERT(.NOT. ASSOCIATED(section))
      49             :       CALL section_create(section, __LOCATION__, name="PROJECTION_MO", &
      50             :                           description="Projects the Time Dependent (TD) MO "// &
      51             :                           "coefficients to reference ones. You can define "// &
      52             :                           "several sections like this to project the TD-MOs "// &
      53             :                           "on different reference MOs. Note that each section "// &
      54             :                           "projects from one spin of the TD MOs (TD_MO_INDEX) to "// &
      55             :                           "one spin of the reference MOs (REF_MO_INDEX).", &
      56             :                           n_keywords=7, n_subsections=1, &
      57        9190 :                           repeats=.TRUE.)
      58             : 
      59        9190 :       NULLIFY (keyword, subsection)
      60             :       CALL keyword_create(keyword, __LOCATION__, name="PROPAGATE_REF", &
      61             :                           description="In the case of Ehrenfest dynamics, the atomic basis set is evolving with time. "// &
      62             :                           "The reference MO can either be understood as a spatial-dependent wave-function which is "// &
      63             :                           "time-independent or to be 'attached' with respect to the nuclei position, and "// &
      64             :                           "thus evolve in space as the nuclei move. For the first case, set this variable to TRUE. "// &
      65             :                           "Note that in this case, you shall have enough atomic orbital across the whole space to "// &
      66             :                           "describe this MO as the nuclei will move and may leave the space where the MO is defined. "// &
      67             :                           "For the second case, set to FALSE (default). Note that in this case, if the nuclei undergo "// &
      68             :                           "dramatic changes (dissociation for instance) then this definition may make no longer sense.", &
      69             :                           usage="PROPAGATE_REF .TRUE.", &
      70             :                           default_l_val=.FALSE., lone_keyword_l_val=.TRUE., &
      71        9190 :                           repeats=.FALSE.)
      72        9190 :       CALL section_add_keyword(section, keyword)
      73        9190 :       CALL keyword_release(keyword)
      74             : 
      75             :       CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_TYPE", &
      76             :                           description="Type of the reference MO file provided in REF_MO_FILE_NAME.", &
      77             :                           enum_c_vals=s2a("SCF", "XAS_TDP"), &
      78             :                           usage="REFERENCE_TYPE SCF", &
      79             :                           default_i_val=proj_mo_ref_scf, &
      80             :                           enum_desc=s2a("The reference MO is from an SCF calculation.", &
      81             :                                         "The reference MO is from an XAS_TDP analysis."), &
      82        9190 :                           enum_i_vals=(/proj_mo_ref_scf, proj_mo_ref_xas_tdp/))
      83        9190 :       CALL section_add_keyword(section, keyword)
      84        9190 :       CALL keyword_release(keyword)
      85             : 
      86             :       CALL keyword_create(keyword, __LOCATION__, name="REF_MO_FILE_NAME", &
      87             :                           description="Name of the wavefunction file to read the reference MO from. "// &
      88             :                           "For instance, a restart wfn file from SCF calculation or an excited state from XAS_TDP calculation. "// &
      89             :                           "If no file is specified, the default is to use DFT%WFN_RESTART_FILE_NAME. "// &
      90             :                           "Currently, a RTP restart file (.rtpwfn) cannot be used as reference. "// &
      91             :                           "Currently, this file SHALL have the same number of spin as the propagated one "// &
      92             :                           "(eventhough you use only the first spin from this reference).", &
      93             :                           usage="REF_MO_FILE_NAME <FILENAME>", &
      94        9190 :                           default_lc_val="DEFAULT")
      95        9190 :       CALL section_add_keyword(section, keyword)
      96        9190 :       CALL keyword_release(keyword)
      97             : 
      98             :       CALL keyword_create(keyword, __LOCATION__, name="REF_MO_INDEX", &
      99             :                           description="Indexes of the reference MO read from the .wfn reference file (see REF_MO_FILE_NAME). "// &
     100             :                           "Use this keyword if REFERENCE_TYPE=SCF. "// &
     101             :                           "Set to -1 to project on all the MO available. "// &
     102             :                           "One file will be generated per index defined.", &
     103             :                           usage="MO_REF_INDEX 1 2", &
     104             :                           default_i_vals=(/1/), &
     105        9190 :                           n_var=-1, type_of_var=integer_t, repeats=.FALSE.)
     106        9190 :       CALL section_add_keyword(section, keyword)
     107        9190 :       CALL keyword_release(keyword)
     108             : 
     109             :       CALL keyword_create(keyword, __LOCATION__, name="REF_MO_SPIN", &
     110             :                           description="Spin of the reference MOs to consider. "// &
     111             :                           "1 for ALPHA and 2 for BETA spin respectively. "// &
     112             :                           "If the reference MO is spin independent this key is not used.", &
     113             :                           usage="REF_MO_SPIN 1", &
     114             :                           default_i_val=1, &
     115        9190 :                           n_var=1, type_of_var=integer_t, repeats=.FALSE.)
     116             : 
     117        9190 :       CALL section_add_keyword(section, keyword)
     118        9190 :       CALL keyword_release(keyword)
     119             : 
     120             :       CALL keyword_create(keyword, __LOCATION__, name="REF_ADD_LUMO", &
     121             :                           description="If the reference MOs include more empty states that are not propagated, "// &
     122             :                          "using this keyword it is possible to read them as well and thus compute the corresponding projection. ", &
     123             :                           usage="REF_ADD_LUMO 10", &
     124             :                           default_i_val=0, &
     125        9190 :                           n_var=1, type_of_var=integer_t, repeats=.FALSE.)
     126             : 
     127        9190 :       CALL section_add_keyword(section, keyword)
     128        9190 :       CALL keyword_release(keyword)
     129             : 
     130             :       CALL keyword_create(keyword, __LOCATION__, name="SUM_ON_ALL_REF", &
     131             :                           description="Set to .TRUE. in order to sum all the projections done "// &
     132             :                           "over the required MO_REF_INDEX for each TD MOs. "// &
     133             :                           "Only one file will be generated containing the results for every MO_TD_INDEX.", &
     134             :                           usage="SUM_ON_ALL_REF .TRUE.", &
     135             :                           default_l_val=.FALSE., lone_keyword_l_val=.TRUE., &
     136        9190 :                           repeats=.FALSE.)
     137        9190 :       CALL section_add_keyword(section, keyword)
     138        9190 :       CALL keyword_release(keyword)
     139             : 
     140             :       CALL keyword_create(keyword, __LOCATION__, name="TD_MO_INDEX", &
     141             :                           description="Indexes of the time dependent MOs to project on the reference MOs. "// &
     142             :                           "Set to -1 to project on all the TD MOs.", &
     143             :                           usage="MO_TD_INDEX 1 2", &
     144             :                           default_i_vals=(/1/), &
     145        9190 :                           n_var=-1, type_of_var=integer_t, repeats=.FALSE.)
     146        9190 :       CALL section_add_keyword(section, keyword)
     147        9190 :       CALL keyword_release(keyword)
     148             : 
     149             :       CALL keyword_create(keyword, __LOCATION__, name="TD_MO_SPIN", &
     150             :                           description="Spin of the TD MOs to consider. 1 for ALPHA spin, 2 for BETA spin. "// &
     151             :                           "If the TD calculation is spin independent this key is not used.", &
     152             :                           usage="MO_TD_SPIN 1", &
     153             :                           default_i_val=1, &
     154        9190 :                           n_var=1, type_of_var=integer_t)
     155        9190 :       CALL section_add_keyword(section, keyword)
     156        9190 :       CALL keyword_release(keyword)
     157             : 
     158             :       CALL keyword_create(keyword, __LOCATION__, name="SUM_ON_ALL_TD", &
     159             :                description="Set to .TRUE. in order to sum the projection done over all on TD MOs on the required MO_REF_INDEX. "// &
     160             :                           "One file per MO_REF_INDEX will be generated. "// &
     161             :                           "Combining SUM_ON_ALL_TD and SUM_ON_ALL_REF lead to one file one projection: "// &
     162             :                           "the population of all the defined TD_MO_INDEX over the reference MO_REF_INDEX per time step required.", &
     163             :                           usage="SUM_ON_ALL_TD .TRUE.", &
     164             :                           default_l_val=.FALSE., lone_keyword_l_val=.TRUE., &
     165        9190 :                           repeats=.FALSE.)
     166        9190 :       CALL section_add_keyword(section, keyword)
     167        9190 :       CALL keyword_release(keyword)
     168             : 
     169             :       ! The results for different time step are stored in the same file by default:
     170             :       CALL cp_print_key_section_create(subsection, __LOCATION__, name="PRINT", &
     171             :                                        description="How to print the MO projection", &
     172             :                                        common_iter_levels=999999999, &
     173        9190 :                                        filename="PROJ_MO")
     174        9190 :       CALL section_add_subsection(section, subsection)
     175        9190 :       CALL section_release(subsection)
     176             : 
     177        9190 :    END SUBROUTINE create_projection_rtp_section
     178             : 
     179             : END MODULE input_cp2k_projection_rtp