LCOV - code coverage report
Current view: top level - src - input_cp2k_hfx.F (source / functions) Hit Total Coverage
Test: CP2K Regtests (git:3158929) Lines: 254 254 100.0 %
Date: 2025-07-22 22:41:15 Functions: 7 7 100.0 %

          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 function that builds the hartree fock exchange section of the input
      10             : !> \par History
      11             : !>      09.2007 created
      12             : !> \author Manuel Guidon
      13             : ! **************************************************************************************************
      14             : MODULE input_cp2k_hfx
      15             :    USE bibliography,                    ONLY: Guidon2008,&
      16             :                                               Guidon2009
      17             :    USE cp_output_handling,              ONLY: add_last_numeric,&
      18             :                                               cp_print_key_section_create,&
      19             :                                               high_print_level,&
      20             :                                               medium_print_level
      21             :    USE input_constants,                 ONLY: &
      22             :         do_potential_coulomb, do_potential_gaussian, do_potential_id, do_potential_long, &
      23             :         do_potential_mix_cl, do_potential_mix_cl_trunc, do_potential_mix_lg, do_potential_short, &
      24             :         do_potential_truncated, ehrenfest, gaussian, hfx_ri_do_2c_cholesky, hfx_ri_do_2c_diag, &
      25             :         hfx_ri_do_2c_iter
      26             :    USE input_keyword_types,             ONLY: keyword_create,&
      27             :                                               keyword_release,&
      28             :                                               keyword_type
      29             :    USE input_section_types,             ONLY: section_add_keyword,&
      30             :                                               section_add_subsection,&
      31             :                                               section_create,&
      32             :                                               section_release,&
      33             :                                               section_type
      34             :    USE input_val_types,                 ONLY: real_t
      35             :    USE kinds,                           ONLY: dp
      36             :    USE string_utilities,                ONLY: s2a
      37             : #include "./base/base_uses.f90"
      38             : 
      39             :    IMPLICIT NONE
      40             :    PRIVATE
      41             : 
      42             :    LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .FALSE.
      43             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_hfx'
      44             :    INTEGER, PARAMETER, PUBLIC                 :: ri_mo = 1, ri_pmat = 2
      45             : 
      46             :    PUBLIC :: create_hfx_section
      47             : 
      48             : CONTAINS
      49             : 
      50             : ! **************************************************************************************************
      51             : !> \brief creates the input section for the hf part
      52             : !> \param section the section to create
      53             : !> \author Manuel Guidon
      54             : ! **************************************************************************************************
      55      194142 :    SUBROUTINE create_hfx_section(section)
      56             :       TYPE(section_type), POINTER                        :: section
      57             : 
      58             :       TYPE(keyword_type), POINTER                        :: keyword
      59             :       TYPE(section_type), POINTER                        :: print_key, subsection
      60             : 
      61      194142 :       CPASSERT(.NOT. ASSOCIATED(section))
      62             :       CALL section_create(section, __LOCATION__, name="HF", &
      63             :                           description="Sets up the Hartree-Fock parameters if requested ", &
      64             :                           n_keywords=5, n_subsections=2, repeats=.TRUE., &
      65      582426 :                           citations=(/Guidon2008, Guidon2009/))
      66             : 
      67      194142 :       NULLIFY (keyword, print_key, subsection)
      68             : 
      69             :       CALL keyword_create(keyword, __LOCATION__, name="FRACTION", &
      70             :                           description="The fraction of Hartree-Fock to add to the total energy. "// &
      71             :                           "1.0 implies standard Hartree-Fock if used with XC_FUNCTIONAL NONE. "// &
      72             :                           "NOTE: In a mixed potential calculation this should be set to 1.0, otherwise "// &
      73             :                           "all parts are multiplied with this factor. ", &
      74      194142 :                           usage="FRACTION 1.0", default_r_val=1.0_dp)
      75      194142 :       CALL section_add_keyword(section, keyword)
      76      194142 :       CALL keyword_release(keyword)
      77             : 
      78             :       CALL keyword_create(keyword, __LOCATION__, name="TREAT_LSD_IN_CORE", &
      79             :                           description="Determines how spin densities are taken into account. "// &
      80             :                           "If true, the beta spin density is included via a second in core call. "// &
      81             :                           "If false, alpha and beta spins are done in one shot ", &
      82      194142 :                           usage="TREAT_LSD_IN_CORE TRUE", default_l_val=.FALSE.)
      83      194142 :       CALL section_add_keyword(section, keyword)
      84      194142 :       CALL keyword_release(keyword)
      85             : 
      86             :       CALL keyword_create(keyword, __LOCATION__, name="PW_HFX", &
      87             :                           description="Compute the Hartree-Fock energy also in the plane wave basis. "// &
      88             :                           "The value is ignored, and intended for debugging only.", &
      89      194142 :                           usage="PW_HFX FALSE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
      90      194142 :       CALL section_add_keyword(section, keyword)
      91      194142 :       CALL keyword_release(keyword)
      92             : 
      93             :       CALL keyword_create(keyword, __LOCATION__, name="PW_HFX_BLOCKSIZE", &
      94             :                           description="Improve the performance of pw_hfx at the cost of some additional memory "// &
      95             :                           "by storing the realspace representation of PW_HFX_BLOCKSIZE states.", &
      96      194142 :                           usage="PW_HFX_BLOCKSIZE 20", default_i_val=20)
      97      194142 :       CALL section_add_keyword(section, keyword)
      98      194142 :       CALL keyword_release(keyword)
      99             : 
     100      194142 :       NULLIFY (print_key)
     101             :       CALL cp_print_key_section_create(print_key, __LOCATION__, "HF_INFO", &
     102             :                                        description="Controls the printing basic info about hf method", &
     103      194142 :                                        print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
     104      194142 :       CALL section_add_subsection(section, print_key)
     105      194142 :       CALL section_release(print_key)
     106             : 
     107      194142 :       CALL create_hf_pbc_section(subsection)
     108      194142 :       CALL section_add_subsection(section, subsection)
     109      194142 :       CALL section_release(subsection)
     110             : 
     111      194142 :       CALL create_hf_screening_section(subsection)
     112      194142 :       CALL section_add_subsection(section, subsection)
     113      194142 :       CALL section_release(subsection)
     114             : 
     115      194142 :       CALL create_hf_potential_section(subsection)
     116      194142 :       CALL section_add_subsection(section, subsection)
     117      194142 :       CALL section_release(subsection)
     118             : 
     119      194142 :       CALL create_hf_load_balance_section(subsection)
     120      194142 :       CALL section_add_subsection(section, subsection)
     121      194142 :       CALL section_release(subsection)
     122             : 
     123      194142 :       CALL create_hf_memory_section(subsection)
     124      194142 :       CALL section_add_subsection(section, subsection)
     125      194142 :       CALL section_release(subsection)
     126             : 
     127      194142 :       CALL create_hf_ri_section(subsection)
     128      194142 :       CALL section_add_subsection(section, subsection)
     129      194142 :       CALL section_release(subsection)
     130             : 
     131      194142 :    END SUBROUTINE create_hfx_section
     132             : 
     133             : ! **************************************************************************************************
     134             : !> \brief !****f* input_cp2k_dft/create_hf_load_balance_section [1.0] *
     135             : !>
     136             : !>      creates the input section for the hf potential part
     137             : !> \param section the section to create
     138             : !> \author Manuel Guidon
     139             : ! **************************************************************************************************
     140      194142 :    SUBROUTINE create_hf_load_balance_section(section)
     141             :       TYPE(section_type), POINTER                        :: section
     142             : 
     143             :       TYPE(keyword_type), POINTER                        :: keyword
     144             :       TYPE(section_type), POINTER                        :: print_key
     145             : 
     146      194142 :       CPASSERT(.NOT. ASSOCIATED(section))
     147             :       CALL section_create(section, __LOCATION__, name="LOAD_BALANCE", &
     148             :                           description="Parameters influencing the load balancing of the HF", &
     149             :                           n_keywords=1, n_subsections=0, repeats=.FALSE., &
     150      388284 :                           citations=(/guidon2008/))
     151             : 
     152      194142 :       NULLIFY (keyword)
     153             :       CALL keyword_create( &
     154             :          keyword, __LOCATION__, &
     155             :          name="NBINS", &
     156             :          description="Number of bins per process used to group atom quartets.", &
     157             :          usage="NBINS 32", &
     158      194142 :          default_i_val=64)
     159      194142 :       CALL section_add_keyword(section, keyword)
     160      194142 :       CALL keyword_release(keyword)
     161             : 
     162             :       CALL keyword_create( &
     163             :          keyword, __LOCATION__, &
     164             :          name="BLOCK_SIZE", &
     165             :          description="Determines the blocking used for the atomic quartet loops. "// &
     166             :          "A proper choice can speedup the calculation. The default (-1) is automatic.", &
     167             :          usage="BLOCK_SIZE 4", &
     168      194142 :          default_i_val=-1)
     169      194142 :       CALL section_add_keyword(section, keyword)
     170      194142 :       CALL keyword_release(keyword)
     171             : 
     172      194142 :       NULLIFY (keyword)
     173             :       CALL keyword_create( &
     174             :          keyword, __LOCATION__, &
     175             :          name="RANDOMIZE", &
     176             :          description="This flag controls the randomization of the bin assignment to processes. "// &
     177             :          "For highly ordered input structures with a bad load balance, setting "// &
     178             :          "this flag to TRUE might improve.", &
     179             :          usage="RANDOMIZE TRUE", &
     180      194142 :          default_l_val=.FALSE.)
     181      194142 :       CALL section_add_keyword(section, keyword)
     182      194142 :       CALL keyword_release(keyword)
     183             : 
     184      194142 :       NULLIFY (print_key)
     185             :       CALL cp_print_key_section_create(print_key, __LOCATION__, "PRINT", &
     186             :                                        description="Controls the printing of info about load balance", &
     187      194142 :                                        print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
     188      194142 :       CALL section_add_subsection(section, print_key)
     189             : 
     190      194142 :       CALL keyword_release(keyword)
     191             :       CALL keyword_create(keyword, __LOCATION__, &
     192             :                           name="LOAD_BALANCE_INFO", &
     193             :                           description="Activates the printing of load balance information ", &
     194             :                           default_l_val=.FALSE., &
     195      194142 :                           lone_keyword_l_val=.TRUE.)
     196      194142 :       CALL section_add_keyword(print_key, keyword)
     197      194142 :       CALL keyword_release(keyword)
     198      194142 :       CALL section_release(print_key)
     199             : 
     200      194142 :    END SUBROUTINE create_hf_load_balance_section
     201             : 
     202             : ! **************************************************************************************************
     203             : !> \brief !****f* input_cp2k_dft/create_hf_potential_section [1.0] *
     204             : !>
     205             : !>      creates the input section for the hf potential part
     206             : !> \param section the section to create
     207             : !> \author Manuel Guidon
     208             : ! **************************************************************************************************
     209      194142 :    SUBROUTINE create_hf_potential_section(section)
     210             :       TYPE(section_type), POINTER                        :: section
     211             : 
     212             :       TYPE(keyword_type), POINTER                        :: keyword
     213             : 
     214      194142 :       CPASSERT(.NOT. ASSOCIATED(section))
     215             :       CALL section_create(section, __LOCATION__, name="INTERACTION_POTENTIAL", &
     216             :                           description="Sets up interaction potential if requested ", &
     217             :                           n_keywords=1, n_subsections=0, repeats=.FALSE., &
     218      582426 :                           citations=(/guidon2008, guidon2009/))
     219             : 
     220      194142 :       NULLIFY (keyword)
     221             :       CALL keyword_create( &
     222             :          keyword, __LOCATION__, &
     223             :          name="POTENTIAL_TYPE", &
     224             :          description="Which interaction potential should be used "// &
     225             :          "(Coulomb, longrange or shortrange).", &
     226             :          usage="POTENTIAL_TYPE SHORTRANGE", &
     227             :          enum_c_vals=s2a("COULOMB", "SHORTRANGE", "LONGRANGE", "MIX_CL", "GAUSSIAN", &
     228             :                          "MIX_LG", "IDENTITY", "TRUNCATED", "MIX_CL_TRUNC"), &
     229             :          enum_i_vals=(/do_potential_coulomb, do_potential_short, do_potential_long, &
     230             :                        do_potential_mix_cl, do_potential_gaussian, do_potential_mix_lg, &
     231             :                        do_potential_id, do_potential_truncated, do_potential_mix_cl_trunc/), &
     232             :          enum_desc=s2a("Coulomb potential: 1/r", &
     233             :                        "Shortrange potential: erfc(omega*r)/r", &
     234             :                        "Longrange potential: erf(omega*r)/r", &
     235             :                        "Mix coulomb and longrange potential: 1/r + erf(omega*r)/r", &
     236             :                        "Damped Gaussian potential: exp(-omega^2*r^2)", &
     237             :                        "Mix Gaussian and longrange potential: erf(omega*r)/r + exp(-omega^2*r^2)", &
     238             :                        "Overlap", &
     239             :                        "Truncated coulomb potential: if (r &lt; R_c) 1/r else 0", &
     240             :                        "Truncated Mix coulomb and longrange potential, assumes/requires that the erf has fully decayed at R_c"), &
     241      194142 :          default_i_val=do_potential_coulomb)
     242      194142 :       CALL section_add_keyword(section, keyword)
     243      194142 :       CALL keyword_release(keyword)
     244             : 
     245      194142 :       NULLIFY (keyword)
     246             :       CALL keyword_create( &
     247             :          keyword, __LOCATION__, &
     248             :          name="OMEGA", &
     249             :          description="Parameter for short/longrange interaction", &
     250             :          usage="OMEGA 0.5", &
     251      194142 :          default_r_val=0.0_dp)
     252      194142 :       CALL section_add_keyword(section, keyword)
     253      194142 :       CALL keyword_release(keyword)
     254             : 
     255             :       CALL keyword_create(keyword, __LOCATION__, name="SCALE_COULOMB", &
     256             :                           description="Scales Hartree-Fock contribution arising from a coulomb potential. "// &
     257             :                           "Only valid when doing a mixed potential calculation", &
     258      194142 :                           usage="SCALE_COULOMB 1.0", default_r_val=1.0_dp)
     259      194142 :       CALL section_add_keyword(section, keyword)
     260      194142 :       CALL keyword_release(keyword)
     261             : 
     262             :       CALL keyword_create(keyword, __LOCATION__, name="SCALE_LONGRANGE", &
     263             :                           description="Scales Hartree-Fock contribution arising from a longrange potential. "// &
     264             :                           "Only valid when doing a mixed potential calculation", &
     265      194142 :                           usage="SCALE_LONGRANGE 1.0", default_r_val=1.0_dp)
     266      194142 :       CALL section_add_keyword(section, keyword)
     267      194142 :       CALL keyword_release(keyword)
     268             : 
     269             :       CALL keyword_create(keyword, __LOCATION__, name="SCALE_GAUSSIAN", &
     270             :                           description="Scales Hartree-Fock contribution arising from a gaussian potential. "// &
     271             :                           "Only valid when doing a mixed potential calculation", &
     272      194142 :                           usage="SCALE_GAUSSIAN 1.0", default_r_val=1.0_dp)
     273      194142 :       CALL section_add_keyword(section, keyword)
     274      194142 :       CALL keyword_release(keyword)
     275             : 
     276             :       CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
     277             :                           description="Determines cutoff radius (in Angstroms) for the truncated 1/r potential. "// &
     278             :                           "Only valid when doing truncated calculation", &
     279             :                           usage="CUTOFF_RADIUS 10.0", type_of_var=real_t, & ! default_r_val=10.0_dp,&
     280      194142 :                           unit_str="angstrom")
     281      194142 :       CALL section_add_keyword(section, keyword)
     282      194142 :       CALL keyword_release(keyword)
     283             : 
     284             :       CALL keyword_create( &
     285             :          keyword, __LOCATION__, &
     286             :          name="T_C_G_DATA", &
     287             :          description="Location of the file t_c_g.dat that contains the data for the "// &
     288             :          "evaluation of the truncated gamma function ", &
     289             :          usage="T_C_G_DATA /data/t_c_g.dat", &
     290      194142 :          default_c_val="t_c_g.dat")
     291      194142 :       CALL section_add_keyword(section, keyword)
     292      194142 :       CALL keyword_release(keyword)
     293             : 
     294      194142 :    END SUBROUTINE create_hf_potential_section
     295             : 
     296             : !****f* input_cp2k_dft/create_hf_screening_section [1.0] *
     297             : 
     298             : ! **************************************************************************************************
     299             : !> \brief creates the input section for the hf screening part
     300             : !> \param section the section to create
     301             : !> \author Manuel Guidon
     302             : ! **************************************************************************************************
     303      194142 :    SUBROUTINE create_hf_screening_section(section)
     304             :       TYPE(section_type), POINTER                        :: section
     305             : 
     306             :       TYPE(keyword_type), POINTER                        :: keyword
     307             : 
     308      194142 :       CPASSERT(.NOT. ASSOCIATED(section))
     309             :       CALL section_create(section, __LOCATION__, name="SCREENING", &
     310             :                           description="Sets up screening parameters if requested ", &
     311             :                           n_keywords=1, n_subsections=0, repeats=.FALSE., &
     312      582426 :                           citations=(/guidon2008, guidon2009/))
     313             : 
     314      194142 :       NULLIFY (keyword)
     315             :       CALL keyword_create( &
     316             :          keyword, __LOCATION__, &
     317             :          name="EPS_SCHWARZ", &
     318             :          description="Screens the near field part of the electronic repulsion "// &
     319             :          "integrals using the Schwarz inequality for the given "// &
     320             :          "threshold.", &
     321             :          usage="EPS_SCHWARZ 1.0E-6", &
     322      194142 :          default_r_val=1.0E-10_dp)
     323      194142 :       CALL section_add_keyword(section, keyword)
     324      194142 :       CALL keyword_release(keyword)
     325             : 
     326      194142 :       NULLIFY (keyword)
     327             :       CALL keyword_create( &
     328             :          keyword, __LOCATION__, &
     329             :          name="EPS_SCHWARZ_FORCES", &
     330             :          description="Screens the near field part of the electronic repulsion "// &
     331             :          "integrals using the Schwarz inequality for the given "// &
     332             :          "threshold. This will be approximately the accuracy of the forces, "// &
     333             :          "and should normally be similar to EPS_SCF. Default value is 100*EPS_SCHWARZ.", &
     334             :          usage="EPS_SCHWARZ_FORCES 1.0E-5", &
     335      194142 :          default_r_val=1.0E-6_dp)
     336      194142 :       CALL section_add_keyword(section, keyword)
     337      194142 :       CALL keyword_release(keyword)
     338             : 
     339      194142 :       NULLIFY (keyword)
     340             :       CALL keyword_create( &
     341             :          keyword, __LOCATION__, &
     342             :          name="SCREEN_P_FORCES", &
     343             :          description="Screens the electronic repulsion integrals for the forces "// &
     344             :          "using the density matrix. Will be disabled for the "// &
     345             :          "response part of forces in MP2/RPA/TDDFT. "// &
     346             :          "This results in a significant speedup for large systems, "// &
     347             :          "but might require a somewhat tigher EPS_SCHWARZ_FORCES.", &
     348             :          usage="SCREEN_P_FORCES TRUE", &
     349      194142 :          default_l_val=.TRUE.)
     350      194142 :       CALL section_add_keyword(section, keyword)
     351      194142 :       CALL keyword_release(keyword)
     352             : 
     353      194142 :       NULLIFY (keyword)
     354             :       CALL keyword_create(keyword, __LOCATION__, name="SCREEN_ON_INITIAL_P", &
     355             :                           description="Screen on an initial density matrix. For the first MD step"// &
     356             :                           " this matrix must be provided by a Restart File.", &
     357      194142 :                           usage="SCREEN_ON_INITIAL_P  TRUE", default_l_val=.FALSE.)
     358      194142 :       CALL section_add_keyword(section, keyword)
     359      194142 :       CALL keyword_release(keyword)
     360             : 
     361      194142 :       NULLIFY (keyword)
     362             :       CALL keyword_create(keyword, __LOCATION__, name="P_SCREEN_CORRECTION_FACTOR", &
     363             :                           description="Recalculates integrals on the fly if the actual density matrix is"// &
     364             :                           " larger by a given factor than the initial one. If the factor is set"// &
     365             :                           " to 0.0_dp, this feature is disabled.", &
     366      194142 :                           usage="P_SCREEN_CORRECTION_FACTOR  0.0_dp", default_r_val=0.0_dp)
     367      194142 :       CALL section_add_keyword(section, keyword)
     368      194142 :       CALL keyword_release(keyword)
     369             : 
     370      194142 :    END SUBROUTINE create_hf_screening_section
     371             : 
     372             : ! **************************************************************************************************
     373             : !> \brief creates the input section for the hf-pbc part
     374             : !> \param section the section to create
     375             : !> \author Manuel Guidon
     376             : ! **************************************************************************************************
     377      194142 :    SUBROUTINE create_hf_pbc_section(section)
     378             :       TYPE(section_type), POINTER                        :: section
     379             : 
     380             :       TYPE(keyword_type), POINTER                        :: keyword
     381             : 
     382      194142 :       CPASSERT(.NOT. ASSOCIATED(section))
     383             :       CALL section_create(section, __LOCATION__, name="PERIODIC", &
     384             :                           description="Sets up periodic boundary condition parameters if requested ", &
     385             :                           n_keywords=1, n_subsections=0, repeats=.FALSE., &
     386      582426 :                           citations=(/guidon2008, guidon2009/))
     387      194142 :       NULLIFY (keyword)
     388             :       CALL keyword_create( &
     389             :          keyword, __LOCATION__, &
     390             :          name="NUMBER_OF_SHELLS", &
     391             :          description="Number of shells taken into account for periodicity. "// &
     392             :          "By default, cp2k tries to automatically evaluate this number. "// &
     393             :          "This algorithm might be to conservative, resulting in some overhead. "// &
     394             :          "You can try to adjust this number in order to make a calculation cheaper. ", &
     395             :          usage="NUMBER_OF_SHELLS 2", &
     396      194142 :          default_i_val=-1)
     397      194142 :       CALL section_add_keyword(section, keyword)
     398      194142 :       CALL keyword_release(keyword)
     399             : 
     400      194142 :    END SUBROUTINE create_hf_pbc_section
     401             : 
     402             : ! **************************************************************************************************
     403             : !> \brief creates the input section for the hf-memory part
     404             : !> \param section the section to create
     405             : !> \author Manuel Guidon
     406             : ! **************************************************************************************************
     407      194142 :    SUBROUTINE create_hf_memory_section(section)
     408             :       TYPE(section_type), POINTER                        :: section
     409             : 
     410             :       TYPE(keyword_type), POINTER                        :: keyword
     411             : 
     412      194142 :       CPASSERT(.NOT. ASSOCIATED(section))
     413             :       CALL section_create(section, __LOCATION__, name="MEMORY", &
     414             :                           description="Sets up memory parameters for the storage of the ERI's if requested ", &
     415             :                           n_keywords=1, n_subsections=0, repeats=.FALSE., &
     416      388284 :                           citations=(/guidon2008/))
     417      194142 :       NULLIFY (keyword)
     418             :       CALL keyword_create( &
     419             :          keyword, __LOCATION__, &
     420             :          name="EPS_STORAGE_SCALING", &
     421             :          variants=(/"EPS_STORAGE"/), &
     422             :          description="Scaling factor to scale eps_schwarz. Storage threshold for compression "// &
     423             :          "will be EPS_SCHWARZ*EPS_STORAGE_SCALING.", &
     424             :          usage="EPS_STORAGE 1.0E-2", &
     425      388284 :          default_r_val=1.0E0_dp)
     426      194142 :       CALL section_add_keyword(section, keyword)
     427      194142 :       CALL keyword_release(keyword)
     428             : 
     429             :       CALL keyword_create( &
     430             :          keyword, __LOCATION__, &
     431             :          name="MAX_MEMORY", &
     432             :          description="Defines the maximum amount of memory [MiB] to be consumed by the full HFX module. "// &
     433             :          "All temporary buffers and helper arrays are subtracted from this number. "// &
     434             :          "What remains will be used for storage of integrals. NOTE: This number "// &
     435             :          "is assumed to represent the memory available to one MPI process. "// &
     436             :          "When running a threaded version, cp2k automatically takes care of "// &
     437             :          "distributing the memory among all the threads within a process.", &
     438             :          usage="MAX_MEMORY 256", &
     439      194142 :          default_i_val=512)
     440      194142 :       CALL section_add_keyword(section, keyword)
     441      194142 :       CALL keyword_release(keyword)
     442             : 
     443             :       CALL keyword_create( &
     444             :          keyword, __LOCATION__, &
     445             :          name="STORAGE_LOCATION", &
     446             :          description="Loaction where ERI's are stored if MAX_DISK_SPACE /=0 "// &
     447             :          "Expects a path to a directory. ", &
     448             :          usage="STORAGE_LOCATION /data/scratch", &
     449      194142 :          default_c_val=".")
     450      194142 :       CALL section_add_keyword(section, keyword)
     451      194142 :       CALL keyword_release(keyword)
     452             : 
     453             :       CALL keyword_create( &
     454             :          keyword, __LOCATION__, &
     455             :          name="MAX_DISK_SPACE", &
     456             :          description="Defines the maximum amount of disk space [MiB] used to store precomputed "// &
     457             :          "compressed four-center integrals. If 0, nothing is stored to disk", &
     458             :          usage="MAX_DISK_SPACE 256", &
     459      194142 :          default_i_val=0)
     460      194142 :       CALL section_add_keyword(section, keyword)
     461      194142 :       CALL keyword_release(keyword)
     462             : 
     463             :       CALL keyword_create(keyword, __LOCATION__, name="TREAT_FORCES_IN_CORE", &
     464             :                           description="Determines whether the derivative ERI's should be stored to RAM or not. "// &
     465             :                           "Only meaningful when performing Ehrenfest MD. "// &
     466             :                           "Memory usage is defined via MAX_MEMORY, i.e. the memory is shared wit the energy ERI's.", &
     467      194142 :                           usage="TREAT_FORCES_IN_CORE TRUE", default_l_val=.FALSE.)
     468      194142 :       CALL section_add_keyword(section, keyword)
     469      194142 :       CALL keyword_release(keyword)
     470             : 
     471      194142 :    END SUBROUTINE create_hf_memory_section
     472             : 
     473             : ! **************************************************************************************************
     474             : !> \brief ...
     475             : !> \param section ...
     476             : ! **************************************************************************************************
     477      194142 :    SUBROUTINE create_hf_ri_section(section)
     478             :       TYPE(section_type), POINTER                        :: section
     479             : 
     480             :       TYPE(keyword_type), POINTER                        :: keyword
     481             :       TYPE(section_type), POINTER                        :: print_key, subsection
     482             : 
     483      194142 :       NULLIFY (keyword, print_key, subsection)
     484             : 
     485      194142 :       CPASSERT(.NOT. ASSOCIATED(section))
     486             :       CALL section_create(section, __LOCATION__, name="RI", &
     487             :                           description="Parameters for RI methods in HFX, including RI-HFXk with "// &
     488             :                           "k-point sampling. All keywords relevant to RI-HFXk have an "// &
     489      194142 :                           "alias starting with KP_")
     490             : 
     491             :       CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
     492             :                           description="controls the activation of RI", &
     493             :                           usage="&RI T", &
     494             :                           default_l_val=.FALSE., &
     495      194142 :                           lone_keyword_l_val=.TRUE.)
     496      194142 :       CALL section_add_keyword(section, keyword)
     497      194142 :       CALL keyword_release(keyword)
     498             : 
     499             :       CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
     500             :                           description="Filter threshold for DBT tensor contraction.", &
     501             :                           variants=(/"KP_EPS_FILTER"/), &
     502      388284 :                           default_r_val=1.0E-09_dp)
     503      194142 :       CALL section_add_keyword(section, keyword)
     504      194142 :       CALL keyword_release(keyword)
     505             : 
     506             :       CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER_2C", &
     507             :                           description="Filter threshold for 2c integrals. Default should be kept.", &
     508      194142 :                           default_r_val=1.0E-12_dp)
     509      194142 :       CALL section_add_keyword(section, keyword)
     510      194142 :       CALL keyword_release(keyword)
     511             : 
     512             :       CALL keyword_create(keyword, __LOCATION__, &
     513             :                           name="EPS_STORAGE_SCALING", &
     514             :                           description="Scaling factor to scale EPS_FILTER for storage of 3-center integrals. Storage threshold "// &
     515             :                           "will be EPS_FILTER*EPS_STORAGE_SCALING.", &
     516      194142 :                           default_r_val=0.01_dp)
     517      194142 :       CALL section_add_keyword(section, keyword)
     518      194142 :       CALL keyword_release(keyword)
     519             : 
     520             :       CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER_MO", &
     521             :                           description="Filter threshold for contraction of 3-center integrals with MOs. "// &
     522             :                           "Default should be kept.", &
     523      194142 :                           default_r_val=1.0E-12_dp)
     524      194142 :       CALL section_add_keyword(section, keyword)
     525      194142 :       CALL keyword_release(keyword)
     526             : 
     527             :       CALL keyword_create(keyword, __LOCATION__, name="OMEGA", &
     528             :                           description="The range parameter for the short range operator (in 1/a0). "// &
     529             :                           "Default is OMEGA from INTERACTION_POTENTIAL. ", &
     530             :                           variants=(/"KP_OMEGA"/), &
     531             :                           default_r_val=0.0_dp, &
     532      388284 :                           repeats=.FALSE.)
     533      194142 :       CALL section_add_keyword(section, keyword)
     534      194142 :       CALL keyword_release(keyword)
     535             : 
     536             :       CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
     537             :                           description="The cutoff radius (in Angstroms) for the truncated Coulomb operator. "// &
     538             :                           "Default is CUTOFF_RADIUS from INTERACTION_POTENTIAL. ", &
     539             :                           variants=(/"KP_CUTOFF_RADIUS"/), &
     540             :                           default_r_val=0.0_dp, &
     541             :                           repeats=.FALSE., &
     542      388284 :                           unit_str="angstrom")
     543      194142 :       CALL section_add_keyword(section, keyword)
     544      194142 :       CALL keyword_release(keyword)
     545             : 
     546             :       CALL keyword_create(keyword, __LOCATION__, name="SCALE_COULOMB", &
     547             :                           description="Scales Hartree-Fock contribution arising from a coulomb potential. "// &
     548             :                           "Only valid when doing a mixed potential calculation. "// &
     549             :                           "Default is SCALE_COULOMB from INTERACTION_POTENTIAL", &
     550      194142 :                           usage="SCALE_COULOMB 1.0", default_r_val=1.0_dp)
     551      194142 :       CALL section_add_keyword(section, keyword)
     552      194142 :       CALL keyword_release(keyword)
     553             : 
     554             :       CALL keyword_create(keyword, __LOCATION__, name="SCALE_LONGRANGE", &
     555             :                           description="Scales Hartree-Fock contribution arising from a longrange potential. "// &
     556             :                           "Only valid when doing a mixed potential calculation. "// &
     557             :                           "Default if SCALE_LONGRANGE from INTERACTION_POTENTIAL", &
     558      194142 :                           usage="SCALE_LONGRANGE 1.0", default_r_val=1.0_dp)
     559      194142 :       CALL section_add_keyword(section, keyword)
     560      194142 :       CALL keyword_release(keyword)
     561             : 
     562             :       CALL keyword_create(keyword, __LOCATION__, name="KP_NGROUPS", &
     563             :                           description="The number of MPI subgroup that work in parallel during the SCF. "// &
     564             :                           "The default value is 1. Using N subgroups should speed up the "// &
     565             :                           "calculation by a factor ~N, at the cost of N times more memory usage.", &
     566             :                           variants=(/"NGROUPS"/), &
     567             :                           usage="KP_NGROUPS {int}", &
     568             :                           repeats=.FALSE., &
     569      388284 :                           default_i_val=1)
     570      194142 :       CALL section_add_keyword(section, keyword)
     571      194142 :       CALL keyword_release(keyword)
     572             : 
     573             :       CALL keyword_create(keyword, __LOCATION__, name="KP_USE_DELTA_P", &
     574             :                           description="This kweyword controls whether the KS matrix at each SCF cycle "// &
     575             :                           "is built by adding the contribution of the denisty difference (wrt to previous step) "// &
     576             :                           "to the KS matrix of the previous step. As the SCF converges, the density fluctuations "// &
     577             :                           "get smaller and sparsity increases, leading to faster SCF steps. Not always "// &
     578             :                           "numerically stable => turn off if SCF struggles to converge.", &
     579             :                           variants=s2a("USE_DELTA_P", "KP_USE_P_DIFF", "USE_P_DIFF"), &
     580             :                           usage="KP_USE_DELTA_P {logical}", &
     581             :                           repeats=.FALSE., &
     582      194142 :                           default_l_val=.TRUE.)
     583      194142 :       CALL section_add_keyword(section, keyword)
     584      194142 :       CALL keyword_release(keyword)
     585             : 
     586             :       CALL keyword_create(keyword, __LOCATION__, name="KP_STACK_SIZE", &
     587             :                           description="When doing contraction over periodic cells of the type: "// &
     588             :                           "T_mu^a,nu^b,P^c = (mu^a nu^b | Q^d) * (Q^d | P^c), with "// &
     589             :                           "a,b,c,d labeling cells, there are in principle Ncells "// &
     590             :                           "contractions taking place. Because a smaller number of "// &
     591             :                           "contractions involving larger tensors is more efficient, "// &
     592             :                           "the tensors can be stacked along the d direction. STCK_SIZE "// &
     593             :                           "controls the size of this stack. Larger stacks are more efficient, "// &
     594             :                           "but required more memory.", &
     595             :                           variants=(/"STACK_SIZE"/), &
     596             :                           usage="KP_STACK_SIZE {int}", &
     597             :                           repeats=.FALSE., &
     598      388284 :                           default_i_val=16)
     599      194142 :       CALL section_add_keyword(section, keyword)
     600      194142 :       CALL keyword_release(keyword)
     601             : 
     602             :       CALL keyword_create(keyword, __LOCATION__, name="KP_RI_BUMP_FACTOR", &
     603             :                           variants=s2a("RI_BUMP", "BUMP", "BUMP_FACTOR"), &
     604             :                           description="In KP-RI-HFX, the extended RI basis set has a bump radius. "// &
     605             :                           "All basis elements within that radius contribute with full weight. "// &
     606             :                           "All basis elements beyond that radius have decaying weight, from "// &
     607             :                           "1 at the bump radius, to zero at the RI extension radius. The "// &
     608             :                           "bump radius is calculated as a fraction of the RI extension radius: "// &
     609             :                           "bump radius = KP_RI_NUMP_FACTOR * RI extension radius", &
     610             :                           default_r_val=0.85_dp, &
     611      194142 :                           repeats=.FALSE.)
     612      194142 :       CALL section_add_keyword(section, keyword)
     613      194142 :       CALL keyword_release(keyword)
     614             : 
     615             :       CALL keyword_create(keyword, __LOCATION__, name="RI_METRIC", &
     616             :                           description="The type of RI operator. "// &
     617             :                           "Default is POTENTIAL_TYPE from INTERACTION_POTENTIAL. "// &
     618             :                           "The standard "// &
     619             :                           "Coulomb operator cannot be used in periodic systems.", &
     620             :                           usage="RI_METRIC {string}", &
     621             :                           repeats=.FALSE., &
     622             :                           variants=(/"KP_RI_METRIC"/), &
     623             :                           default_i_val=0, &
     624             :                           enum_c_vals=s2a("HFX", "COULOMB", "IDENTITY", "TRUNCATED", "SHORTRANGE"), &
     625             :                           enum_desc=s2a("Same as HFX operator", &
     626             :                                         "Standard Coulomb operator: 1/r", &
     627             :                                         "Overlap", &
     628             :                                         "Truncated Coulomb operator: 1/r if (r<R_c), 0 otherwise ", &
     629             :                                         "Short range: erfc(omega*r)/r"), &
     630             :                           enum_i_vals=(/0, do_potential_coulomb, do_potential_id, do_potential_truncated, &
     631      388284 :                                         do_potential_short/))
     632      194142 :       CALL section_add_keyword(section, keyword)
     633      194142 :       CALL keyword_release(keyword)
     634             : 
     635             :       CALL keyword_create(keyword, __LOCATION__, name="2C_MATRIX_FUNCTIONS", &
     636             :                           description="Methods for matrix inverse and matrix square root.", &
     637             :                           default_i_val=hfx_ri_do_2c_cholesky, &
     638             :                           enum_c_vals=s2a("DIAG", "CHOLESKY", "ITER"), &
     639             :                           enum_desc=s2a("Diagonalization with eigenvalue quenching: stable", &
     640             :                                         "Cholesky: not stable in case of ill-conditioned RI basis", &
     641             :                                         "Iterative algorithms: linear scaling "// &
     642             :                                         "Hotelling's method for inverse and Newton-Schulz iteration for matrix square root"), &
     643      194142 :                           enum_i_vals=(/hfx_ri_do_2c_diag, hfx_ri_do_2c_cholesky, hfx_ri_do_2c_iter/))
     644      194142 :       CALL section_add_keyword(section, keyword)
     645      194142 :       CALL keyword_release(keyword)
     646             : 
     647             :       CALL keyword_create(keyword, __LOCATION__, name="EPS_EIGVAL", &
     648             :                           description="Throw away linear combinations of RI basis functions with a small eigenvalue, "// &
     649             :                           "this is applied only if 2C_MATRIX_FUNCTIONS DIAG", &
     650      194142 :                           default_r_val=1.0e-7_dp)
     651      194142 :       CALL section_add_keyword(section, keyword)
     652      194142 :       CALL keyword_release(keyword)
     653             : 
     654             :       CALL keyword_create(keyword, __LOCATION__, name="CHECK_2C_MATRIX", &
     655             :                           description="Report accuracy for the inverse/sqrt of the 2-center integral matrix.", &
     656      194142 :                           default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
     657      194142 :       CALL section_add_keyword(section, keyword)
     658      194142 :       CALL keyword_release(keyword)
     659             : 
     660             :       CALL keyword_create( &
     661             :          keyword, __LOCATION__, &
     662             :          name="CALC_COND_NUM", &
     663             :          variants=(/"CALC_CONDITION_NUMBER"/), &
     664             :          description="Calculate the condition number of integral matrices.", &
     665             :          usage="CALC_COND_NUM", &
     666             :          default_l_val=.FALSE., &
     667      388284 :          lone_keyword_l_val=.TRUE.)
     668      194142 :       CALL section_add_keyword(section, keyword)
     669      194142 :       CALL keyword_release(keyword)
     670             : 
     671             :       CALL keyword_create(keyword, __LOCATION__, name="SQRT_ORDER", &
     672             :                           description="Order of the iteration method for the calculation of "// &
     673             :                           "the sqrt of 2-center integral matrix.", &
     674      194142 :                           default_i_val=3)
     675      194142 :       CALL section_add_keyword(section, keyword)
     676      194142 :       CALL keyword_release(keyword)
     677             : 
     678             :       CALL keyword_create(keyword, __LOCATION__, name="EPS_LANCZOS", &
     679             :                           description="Threshold used for lanczos estimates.", &
     680      194142 :                           default_r_val=1.0E-3_dp)
     681      194142 :       CALL section_add_keyword(section, keyword)
     682      194142 :       CALL keyword_release(keyword)
     683             : 
     684             :       CALL keyword_create(keyword, __LOCATION__, name="EPS_PGF_ORB", &
     685             :                           description="Sets precision of the integral tensors.", &
     686             :                           variants=(/"KP_EPS_PGF_ORB"/), &
     687      388284 :                           default_r_val=1.0E-5_dp)
     688      194142 :       CALL section_add_keyword(section, keyword)
     689      194142 :       CALL keyword_release(keyword)
     690             : 
     691             :       CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER_LANCZOS", &
     692             :                           description="Maximum number of lanczos iterations.", &
     693      194142 :                           usage="MAX_ITER_LANCZOS ", default_i_val=500)
     694      194142 :       CALL section_add_keyword(section, keyword)
     695      194142 :       CALL keyword_release(keyword)
     696             : 
     697             :       CALL keyword_create(keyword, __LOCATION__, name="RI_FLAVOR", &
     698             :                           description="Flavor of RI: how to contract 3-center integrals", &
     699             :                           enum_c_vals=s2a("MO", "RHO"), &
     700             :                           enum_desc=s2a("with MO coefficients", "with density matrix"), &
     701             :                           enum_i_vals=(/ri_mo, ri_pmat/), &
     702      194142 :                           default_i_val=ri_pmat)
     703      194142 :       CALL section_add_keyword(section, keyword)
     704      194142 :       CALL keyword_release(keyword)
     705             : 
     706             :       CALL keyword_create(keyword, __LOCATION__, name="MIN_BLOCK_SIZE", &
     707             :                           description="Minimum tensor block size.", &
     708      194142 :                           default_i_val=4)
     709      194142 :       CALL section_add_keyword(section, keyword)
     710      194142 :       CALL keyword_release(keyword)
     711             : 
     712             :       CALL keyword_create(keyword, __LOCATION__, name="MAX_BLOCK_SIZE_MO", &
     713             :                           description="Maximum tensor block size for MOs.", &
     714      194142 :                           default_i_val=64)
     715      194142 :       CALL section_add_keyword(section, keyword)
     716      194142 :       CALL keyword_release(keyword)
     717             : 
     718             :       CALL keyword_create(keyword, __LOCATION__, name="MEMORY_CUT", &
     719             :                           description="Memory reduction factor. This keyword controls the batching of tensor "// &
     720             :                           "contractions into smaller, more manageable chunks. The details vary "// &
     721             :                           "depending on the RI_FLAVOR.", &
     722      194142 :                           default_i_val=3)
     723      194142 :       CALL section_add_keyword(section, keyword)
     724      194142 :       CALL keyword_release(keyword)
     725             : 
     726             :       CALL keyword_create(keyword, __LOCATION__, name="FLAVOR_SWITCH_MEMORY_CUT", &
     727             :                           description="Memory reduction factor to be applied upon RI_FLAVOR switching "// &
     728             :                           "from MO to RHO. The RHO flavor typically requires more memory, "// &
     729             :                           "and depending on the ressources available, a higher MEMORY_CUT.", &
     730      194142 :                           default_i_val=3)
     731      194142 :       CALL section_add_keyword(section, keyword)
     732      194142 :       CALL keyword_release(keyword)
     733             : 
     734             :       CALL section_create(subsection, __LOCATION__, name="PRINT", &
     735             :                           description="Section of possible print options in the RI-HFX code.", &
     736      194142 :                           n_keywords=0, n_subsections=1, repeats=.FALSE.)
     737             : 
     738             :       CALL keyword_create(keyword, __LOCATION__, name="KP_RI_PROGRESS_BAR", &
     739             :                           variants=s2a("PROGRESS_BAR", "PROGRESS", "KP_PROGRESS", "KP_PROGRESS_BAR"), &
     740             :                           description="Whether a progress bar for individual SCF steps should be printed. "// &
     741             :                           "In RI-HFXk, an expensive triple loop runs over periodic images and "// &
     742             :                           "atomic pairs. This printing option tracks the progress of this loop "// &
     743             :                           "in real time. Note that some work also takes place before the loop "// &
     744             :                           "starts, and the time spent doing it depends on the value of "// &
     745             :                           "KP_STACK_SIZE (larger = faster, but more memory used).", &
     746      194142 :                           default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
     747      194142 :       CALL section_add_keyword(subsection, keyword)
     748      194142 :       CALL keyword_release(keyword)
     749             : 
     750             :       !TODO: add a incentive to restart from GGA calculation? Test that it improves things
     751             :       CALL keyword_create(keyword, __LOCATION__, name="KP_RI_MEMORY_ESTIMATE", &
     752             :                           variants=s2a("MEMORY_ESTIMATE"), &
     753             :                           description="Calculate and print a rough upper bound estimate of the memory "// &
     754             :                           "required to run a RI-HFXk ENERGY calculation. Note that a fair "// &
     755             :                           "amount of computing must take place before this estimate can be "// &
     756             :                           "produced. If the calculation runs out of memory beforehand, "// &
     757             :                           "use more resources, or change the value of memory related keywords "// &
     758             :                           "(e.g. KP_NGROUPS, interaction potential parameters, KP_STACK_SIZE). "// &
     759             :                           "The estimate is more accurate when restarting from a (GGA) wavefunction. "// &
     760             :                           "Calculations involving forces will require more memory than this estimate.", &
     761      194142 :                           default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
     762      194142 :       CALL section_add_keyword(subsection, keyword)
     763      194142 :       CALL keyword_release(keyword)
     764             : 
     765             :       CALL cp_print_key_section_create(print_key, __LOCATION__, "RI_INFO", &
     766             :                                        description="Controls the printing of DBCSR tensor log in RI HFX.", &
     767      194142 :                                        print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
     768      194142 :       CALL section_add_subsection(subsection, print_key)
     769      194142 :       CALL section_release(print_key)
     770             : 
     771             :       CALL cp_print_key_section_create(print_key, __LOCATION__, "RI_DENSITY_COEFFS", &
     772             :                                        description="Controls the printing of the projection of the elecontric "// &
     773             :                                        "density on the RI_HFX basis. n(r) = sum_s c_s*phi_RI_s(r), "// &
     774             :                                        "where c_s = sum_pqr P_pq (pq|r) (r|s)^-1 and | is the RI_METRIC", &
     775             :                                        print_level=high_print_level, filename="RI_DENSITY_COEFFS", &
     776      194142 :                                        common_iter_levels=3)
     777             : 
     778             :       CALL keyword_create(keyword, __LOCATION__, name="MULTIPLY_BY_RI_2C_INTEGRALS", &
     779             :                           variants=s2a("MULT_BY_RI", "MULT_BY_S", "MULT_BY_RI_INTS"), &
     780             :                           description="Whether the RI density coefficients to be printed should "// &
     781             :                           "be pre-multiplied by the RI_METRIC 2c-integrals: (r|s)*C_s. "// &
     782             :                           "Not compatible with the SKIP_RI_METRIC keyword.", &
     783      194142 :                           default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
     784      194142 :       CALL section_add_keyword(print_key, keyword)
     785      194142 :       CALL keyword_release(keyword)
     786             : 
     787             :       CALL keyword_create(keyword, __LOCATION__, name="SKIP_RI_METRIC", &
     788             :                           variants=s2a("SKIP_INVERSE", "SKIP_2C_INTS", "SKIP_2C_INTEGRALS"), &
     789             :                           description="Skip the calculation, inversion, and contraction of the 2-center RI "// &
     790             :                           "metric integrals. The printed coefficients are only the contraction of the "// &
     791             :                           "density matrix with the 3-center integrals, i.e. c_r = sum_pq P_pq (pq|r) "// &
     792             :                           "Allows for memory savings when printing the RI density coefficients.", &
     793      194142 :                           default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
     794      194142 :       CALL section_add_keyword(print_key, keyword)
     795      194142 :       CALL keyword_release(keyword)
     796             : 
     797             :       CALL keyword_create(keyword, __LOCATION__, name="FILE_FORMAT", &
     798             :                           description="Format of file containing density fitting coefficients: "// &
     799             :                           "BASIC(default)-original format; EXTENDED-format with basis set info.", &
     800      194142 :                           default_c_val="BASIC")
     801      194142 :       CALL section_add_keyword(print_key, keyword)
     802      194142 :       CALL keyword_release(keyword)
     803             : 
     804      194142 :       CALL section_add_subsection(subsection, print_key)
     805      194142 :       CALL section_release(print_key)
     806             : 
     807             :       CALL cp_print_key_section_create(print_key, __LOCATION__, "RI_METRIC_2C_INTS", &
     808             :                                        description="Controls the printing of RI 2-center integrals for the "// &
     809             :                                        "HFX potential.", &
     810             :                                        print_level=high_print_level, filename="RI_2C_INTS", &
     811      194142 :                                        common_iter_levels=3)
     812      194142 :       CALL section_add_subsection(subsection, print_key)
     813      194142 :       CALL section_release(print_key)
     814             : 
     815      194142 :       CALL section_add_subsection(section, subsection)
     816      194142 :       CALL section_release(subsection)
     817             : 
     818      194142 :    END SUBROUTINE
     819             : 
     820             : END MODULE input_cp2k_hfx

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