LCOV - code coverage report
Current view: top level - src - input_cp2k_qs.F (source / functions) Coverage Total Hit
Test: CP2K Regtests (git:42dac4a) Lines: 99.6 % 271 270
Test Date: 2025-07-25 12:55:17 Functions: 100.0 % 5 5

            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 build the QS section of the input
      10              : !> \par History
      11              : !>      10.2005 moved out of input_cp2k [fawzi]
      12              : !>      07.2024 moved out of input_cp2k_dft [JGH]
      13              : !> \author fawzi
      14              : ! **************************************************************************************************
      15              : MODULE input_cp2k_qs
      16              :    USE bibliography,                    ONLY: &
      17              :         Andermatt2016, Brelaz1979, Dewar1977, Dewar1985, Golze2017a, Golze2017b, Iannuzzi2006, &
      18              :         Kolafa2004, Krack2000, Kuhne2007, Lippert1997, Lippert1999, Repasky2002, Rocha2006, &
      19              :         Schenter2008, Stewart1989, Stewart2007, Thiel1992, VanVoorhis2015, VandeVondele2005a, &
      20              :         VandeVondele2006
      21              :    USE cp_output_handling,              ONLY: add_last_numeric,&
      22              :                                               cp_print_key_section_create,&
      23              :                                               low_print_level
      24              :    USE input_constants,                 ONLY: &
      25              :         do_ddapc_constraint, do_ddapc_restraint, do_full_density, do_gapw_gcs, do_gapw_gct, &
      26              :         do_gapw_log, do_lri_inv, do_lri_inv_auto, do_lri_pseudoinv_diag, do_lri_pseudoinv_svd, &
      27              :         do_method_am1, do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, &
      28              :         do_method_lrigpw, do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, &
      29              :         do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, &
      30              :         do_method_rm1, do_method_xtb, do_ppl_analytic, do_ppl_grid, do_pwgrid_ns_fullspace, &
      31              :         do_pwgrid_ns_halfspace, do_pwgrid_spherical, do_s2_constraint, do_s2_restraint, &
      32              :         do_spin_density, gapw_1c_large, gapw_1c_medium, gapw_1c_orb, gapw_1c_small, &
      33              :         gapw_1c_very_large, gaussian, numerical, slater, wfi_aspc_nr, wfi_frozen_method_nr, &
      34              :         wfi_linear_p_method_nr, wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, &
      35              :         wfi_ps_method_nr, wfi_use_guess_method_nr, wfi_use_prev_p_method_nr, &
      36              :         wfi_use_prev_rho_r_method_nr, wfi_use_prev_wf_method_nr
      37              :    USE input_cp2k_distribution,         ONLY: create_distribution_section
      38              :    USE input_cp2k_opt,                  ONLY: create_optimize_dmfet,&
      39              :                                               create_optimize_embed,&
      40              :                                               create_optimize_lri_basis_section
      41              :    USE input_cp2k_scf,                  ONLY: create_cdft_control_section
      42              :    USE input_cp2k_se,                   ONLY: create_se_control_section
      43              :    USE input_cp2k_tb,                   ONLY: create_dftb_control_section,&
      44              :                                               create_xtb_control_section
      45              :    USE input_keyword_types,             ONLY: keyword_create,&
      46              :                                               keyword_release,&
      47              :                                               keyword_type
      48              :    USE input_section_types,             ONLY: section_add_keyword,&
      49              :                                               section_add_subsection,&
      50              :                                               section_create,&
      51              :                                               section_release,&
      52              :                                               section_type
      53              :    USE input_val_types,                 ONLY: integer_t,&
      54              :                                               lchar_t,&
      55              :                                               real_t
      56              :    USE kinds,                           ONLY: dp
      57              :    USE pw_grids,                        ONLY: do_pw_grid_blocked_false,&
      58              :                                               do_pw_grid_blocked_free,&
      59              :                                               do_pw_grid_blocked_true
      60              :    USE string_utilities,                ONLY: s2a
      61              : #include "./base/base_uses.f90"
      62              : 
      63              :    IMPLICIT NONE
      64              :    PRIVATE
      65              : 
      66              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_qs'
      67              : 
      68              :    PUBLIC :: create_qs_section, create_lrigpw_section, create_ddapc_restraint_section
      69              : 
      70              : CONTAINS
      71              : 
      72              : ! **************************************************************************************************
      73              : !> \brief creates the input section for the qs part
      74              : !> \param section the section to create
      75              : !> \author teo
      76              : ! **************************************************************************************************
      77         9254 :    SUBROUTINE create_qs_section(section)
      78              :       TYPE(section_type), POINTER                        :: section
      79              : 
      80              :       TYPE(keyword_type), POINTER                        :: keyword
      81              :       TYPE(section_type), POINTER                        :: subsection
      82              : 
      83         9254 :       CPASSERT(.NOT. ASSOCIATED(section))
      84              :       CALL section_create(section, __LOCATION__, name="qs", &
      85              :                           description="parameters needed to set up the Quickstep framework", &
      86         9254 :                           n_keywords=1, n_subsections=0, repeats=.FALSE.)
      87              : 
      88         9254 :       NULLIFY (keyword, subsection)
      89              : 
      90              :       ! Reals
      91              :       CALL keyword_create(keyword, __LOCATION__, name="EPS_DEFAULT", &
      92              :                           description="Try setting all EPS_xxx to values leading to an energy correct up to EPS_DEFAULT", &
      93         9254 :                           usage="EPS_DEFAULT real", default_r_val=1.0E-10_dp)
      94         9254 :       CALL section_add_keyword(section, keyword)
      95         9254 :       CALL keyword_release(keyword)
      96              : 
      97              :       CALL keyword_create(keyword, __LOCATION__, name="EPS_CORE_CHARGE", &
      98              :                           description="Precision for mapping the core charges.Overrides EPS_DEFAULT/100.0 value", &
      99         9254 :                           usage="EPS_CORE_CHARGE real", type_of_var=real_t)
     100         9254 :       CALL section_add_keyword(section, keyword)
     101         9254 :       CALL keyword_release(keyword)
     102              : 
     103              :       CALL keyword_create( &
     104              :          keyword, __LOCATION__, name="EPS_GVG_RSPACE", &
     105              :          variants=(/"EPS_GVG"/), &
     106              :          description="Sets precision of the realspace KS matrix element integration. Overrides SQRT(EPS_DEFAULT) value", &
     107        18508 :          usage="EPS_GVG_RSPACE real", type_of_var=real_t)
     108         9254 :       CALL section_add_keyword(section, keyword)
     109         9254 :       CALL keyword_release(keyword)
     110              : 
     111              :       CALL keyword_create(keyword, __LOCATION__, name="EPS_PGF_ORB", &
     112              :                           description="Sets precision of the overlap matrix elements. Overrides SQRT(EPS_DEFAULT) value", &
     113         9254 :                           usage="EPS_PGF_ORB real", type_of_var=real_t)
     114         9254 :       CALL section_add_keyword(section, keyword)
     115         9254 :       CALL keyword_release(keyword)
     116              : 
     117              :       CALL keyword_create( &
     118              :          keyword, __LOCATION__, name="EPS_KG_ORB", &
     119              :          description="Sets precision used in coloring the subsets for the Kim-Gordon method. Overrides SQRT(EPS_DEFAULT) value", &
     120              :          usage="EPS_KG_ORB 1.0E-8", &
     121         9254 :          type_of_var=real_t)
     122         9254 :       CALL section_add_keyword(section, keyword)
     123         9254 :       CALL keyword_release(keyword)
     124              : 
     125              :       CALL keyword_create(keyword, __LOCATION__, name="EPS_PPL", &
     126              :                           description="Adjusts the precision for the local part of the pseudo potential. ", &
     127         9254 :                           usage="EPS_PPL real", type_of_var=real_t, default_r_val=1.0E-2_dp)
     128         9254 :       CALL section_add_keyword(section, keyword)
     129         9254 :       CALL keyword_release(keyword)
     130              : 
     131              :       CALL keyword_create( &
     132              :          keyword, __LOCATION__, name="EPS_PPNL", &
     133              :          description="Sets precision of the non-local part of the pseudo potential. Overrides sqrt(EPS_DEFAULT) value", &
     134         9254 :          usage="EPS_PPNL real", type_of_var=real_t)
     135         9254 :       CALL section_add_keyword(section, keyword)
     136         9254 :       CALL keyword_release(keyword)
     137              : 
     138              :       CALL keyword_create(keyword, __LOCATION__, name="EPS_CPC", &
     139              :                           description="Sets precision of the GAPW projection. Overrides EPS_DEFAULT value", &
     140         9254 :                           usage="EPS_CPC real", type_of_var=real_t)
     141         9254 :       CALL section_add_keyword(section, keyword)
     142         9254 :       CALL keyword_release(keyword)
     143              : 
     144              :       CALL keyword_create(keyword, __LOCATION__, name="EPS_RHO", &
     145              :                           description="Sets precision of the density mapping on the grids.Overrides EPS_DEFAULT value", &
     146         9254 :                           usage="EPS_RHO real", type_of_var=real_t)
     147         9254 :       CALL section_add_keyword(section, keyword)
     148         9254 :       CALL keyword_release(keyword)
     149              : 
     150              :       CALL keyword_create(keyword, __LOCATION__, name="EPS_RHO_RSPACE", &
     151              :                           description="Sets precision of the density mapping in rspace.Overrides EPS_DEFAULT value."// &
     152              :                           " Overrides EPS_RHO value", &
     153         9254 :                           usage="EPS_RHO_RSPACE real", type_of_var=real_t)
     154         9254 :       CALL section_add_keyword(section, keyword)
     155         9254 :       CALL keyword_release(keyword)
     156              : 
     157              :       CALL keyword_create(keyword, __LOCATION__, name="EPS_RHO_GSPACE", &
     158              :                           description="Sets precision of the density mapping in gspace.Overrides EPS_DEFAULT value."// &
     159              :                           " Overrides EPS_RHO value", &
     160         9254 :                           usage="EPS_RHO_GSPACE real", type_of_var=real_t)
     161         9254 :       CALL section_add_keyword(section, keyword)
     162         9254 :       CALL keyword_release(keyword)
     163              : 
     164              :       CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER_MATRIX", &
     165              :                           description="Sets the threshold for filtering matrix elements.", &
     166         9254 :                           usage="EPS_FILTER_MATRIX 1.0E-6", type_of_var=real_t, default_r_val=0.0E0_dp)
     167         9254 :       CALL section_add_keyword(section, keyword)
     168         9254 :       CALL keyword_release(keyword)
     169              : 
     170              :       CALL keyword_create(keyword, __LOCATION__, name="EPSFIT", &
     171              :                           variants=(/"EPS_FIT"/), &
     172              :                           description="GAPW: precision to give the extension of a hard gaussian ", &
     173        18508 :                           usage="EPSFIT real", default_r_val=1.0E-4_dp)
     174         9254 :       CALL section_add_keyword(section, keyword)
     175         9254 :       CALL keyword_release(keyword)
     176              : 
     177              :       CALL keyword_create(keyword, __LOCATION__, name="EPSISO", &
     178              :                           variants=(/"EPS_ISO"/), &
     179              :                           description="GAPW: precision to determine an isolated projector", &
     180        18508 :                           usage="EPSISO real", default_r_val=1.0E-12_dp)
     181         9254 :       CALL section_add_keyword(section, keyword)
     182         9254 :       CALL keyword_release(keyword)
     183              : 
     184              :       CALL keyword_create(keyword, __LOCATION__, name="EPSSVD", &
     185              :                           variants=(/"EPS_SVD"/), &
     186              :                           description="GAPW: tolerance used in the singular value decomposition of the projector matrix", &
     187        18508 :                           usage="EPS_SVD real", default_r_val=1.0E-8_dp)
     188         9254 :       CALL section_add_keyword(section, keyword)
     189         9254 :       CALL keyword_release(keyword)
     190              : 
     191              :       CALL keyword_create(keyword, __LOCATION__, name="EPSRHO0", &
     192              :                           variants=s2a("EPSVRHO0", "EPS_VRHO0"), &
     193              :                           description="GAPW : precision to determine the range of V(rho0-rho0soft)", &
     194         9254 :                           usage="EPSRHO0 real", default_r_val=1.0E-6_dp)
     195         9254 :       CALL section_add_keyword(section, keyword)
     196         9254 :       CALL keyword_release(keyword)
     197              : 
     198              :       CALL keyword_create(keyword, __LOCATION__, name="ALPHA0_HARD", &
     199              :                           variants=s2a("ALPHA0_H", "ALPHA0"), &
     200              :                           description="GAPW: Exponent for hard compensation charge", &
     201         9254 :                           usage="ALPHA0_HARD real", default_r_val=0.0_dp)
     202         9254 :       CALL section_add_keyword(section, keyword)
     203         9254 :       CALL keyword_release(keyword)
     204              : 
     205              :       CALL keyword_create( &
     206              :          keyword, __LOCATION__, name="FORCE_PAW", &
     207              :          description="Use the GAPW scheme also for atoms with soft basis sets, i.e. "// &
     208              :          "the local densities are computed even if hard and soft should be equal. "// &
     209              :          "If this keyword is not set to true, those atoms with soft basis sets are treated by a GPW scheme, i.e. "// &
     210              :          "the corresponding density contribution goes on the global grid and is expanded in PW. "// &
     211              :          "This option nullifies the effect of the GPW_TYPE in the atomic KIND", &
     212              :          usage="FORCE_PAW", &
     213         9254 :          default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
     214         9254 :       CALL section_add_keyword(section, keyword)
     215         9254 :       CALL keyword_release(keyword)
     216              : 
     217              :       CALL keyword_create(keyword, __LOCATION__, name="MAX_RAD_LOCAL", &
     218              :                           description="GAPW : maximum radius of gaussian functions"// &
     219              :                           " included in the generation of projectors", &
     220         9254 :                           usage="MAX_RAD_LOCAL real", default_r_val=25.0_dp)
     221         9254 :       CALL section_add_keyword(section, keyword)
     222         9254 :       CALL keyword_release(keyword)
     223              : 
     224              :       CALL keyword_create(keyword, __LOCATION__, name="GAPW_1C_BASIS", &
     225              :                           description="Specifies how to construct the GAPW one center basis set. "// &
     226              :                           "Default is to use the primitives from the orbital basis.", &
     227              :                           usage="GAPW_1C_BASIS MEDIUM", &
     228              :                           enum_c_vals=s2a("ORB", "EXT_SMALL", "EXT_MEDIUM", "EXT_LARGE", "EXT_VERY_LARGE"), &
     229              :                           enum_desc=s2a("Use orbital basis set.", &
     230              :                                         "Extension using Small number of primitive Gaussians.", &
     231              :                                         "Extension using Medium number of primitive Gaussians.", &
     232              :                                         "Extension using Large number of primitive Gaussians.", &
     233              :                                         "Extension using Very Large number of primitive Gaussians."), &
     234              :                           enum_i_vals=(/gapw_1c_orb, gapw_1c_small, gapw_1c_medium, &
     235              :                                         gapw_1c_large, gapw_1c_very_large/), &
     236         9254 :                           default_i_val=gapw_1c_orb)
     237         9254 :       CALL section_add_keyword(section, keyword)
     238         9254 :       CALL keyword_release(keyword)
     239              : 
     240              :       CALL keyword_create(keyword, __LOCATION__, name="MIN_PAIR_LIST_RADIUS", &
     241              :                           description="Set the minimum value [Bohr] for the overlap pair list radius."// &
     242              :                           " Default is 0.0 Bohr, negative values are changed to the cell size."// &
     243              :                           " This allows to control the sparsity of the KS matrix for HFX calculations.", &
     244         9254 :                           usage="MIN_PAIR_LIST_RADIUS real", default_r_val=0.0_dp)
     245         9254 :       CALL section_add_keyword(section, keyword)
     246         9254 :       CALL keyword_release(keyword)
     247              : 
     248              :       ! Logicals
     249              :       CALL keyword_create(keyword, __LOCATION__, name="LS_SCF", &
     250              :                           description="Perform a linear scaling SCF", &
     251              :                           usage="LS_SCF", lone_keyword_l_val=.TRUE., &
     252         9254 :                           default_l_val=.FALSE.)
     253         9254 :       CALL section_add_keyword(section, keyword)
     254         9254 :       CALL keyword_release(keyword)
     255              : 
     256              :       CALL keyword_create(keyword, __LOCATION__, name="ALMO_SCF", &
     257              :                           description="Perform ALMO SCF", &
     258              :                           usage="ALMO_SCF", lone_keyword_l_val=.TRUE., &
     259         9254 :                           default_l_val=.FALSE.)
     260         9254 :       CALL section_add_keyword(section, keyword)
     261         9254 :       CALL keyword_release(keyword)
     262              : 
     263              :       CALL keyword_create(keyword, __LOCATION__, name="TRANSPORT", &
     264              :                           description="Perform transport calculations (coupling CP2K and OMEN)", &
     265              :                           usage="TRANSPORT", lone_keyword_l_val=.TRUE., &
     266         9254 :                           default_l_val=.FALSE.)
     267         9254 :       CALL section_add_keyword(section, keyword)
     268         9254 :       CALL keyword_release(keyword)
     269              : 
     270              :       CALL keyword_create(keyword, __LOCATION__, name="KG_METHOD", &
     271              :                           description="Use a Kim-Gordon-like scheme.", &
     272              :                           usage="KG_METHOD", lone_keyword_l_val=.TRUE., &
     273        37016 :                           default_l_val=.FALSE., citations=(/Iannuzzi2006, Brelaz1979, Andermatt2016/))
     274         9254 :       CALL section_add_keyword(section, keyword)
     275         9254 :       CALL keyword_release(keyword)
     276              : 
     277              :       CALL keyword_create(keyword, __LOCATION__, name="REF_EMBED_SUBSYS", &
     278              :                           description="A total, reference, system in DFT embedding. ", &
     279              :                           usage="REF_EMBED_SUBSYS FALSE", &
     280         9254 :                           default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
     281         9254 :       CALL section_add_keyword(section, keyword)
     282         9254 :       CALL keyword_release(keyword)
     283              : 
     284              :       CALL keyword_create(keyword, __LOCATION__, name="CLUSTER_EMBED_SUBSYS", &
     285              :                           description="A cluster treated with DFT in DFT embedding. ", &
     286              :                           usage="CLUSTER_EMBED_SUBSYS FALSE", &
     287         9254 :                           default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
     288         9254 :       CALL section_add_keyword(section, keyword)
     289         9254 :       CALL keyword_release(keyword)
     290              : 
     291              :       CALL keyword_create(keyword, __LOCATION__, name="HIGH_LEVEL_EMBED_SUBSYS", &
     292              :                           description="A cluster treated with a high-level method in DFT embedding. ", &
     293              :                           usage="HIGH_LEVEL_EMBED_SUBSYS FALSE", &
     294         9254 :                           default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
     295         9254 :       CALL section_add_keyword(section, keyword)
     296         9254 :       CALL keyword_release(keyword)
     297              : 
     298              :       CALL keyword_create(keyword, __LOCATION__, name="DFET_EMBEDDED", &
     299              :                           description="Calculation with DFT-embedding potential. ", &
     300              :                           usage="DFET_EMBEDDED FALSE", &
     301         9254 :                           default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
     302         9254 :       CALL section_add_keyword(section, keyword)
     303         9254 :       CALL keyword_release(keyword)
     304              : 
     305              :       CALL keyword_create(keyword, __LOCATION__, name="DMFET_EMBEDDED", &
     306              :                           description="Calculation with DM embedding potential. ", &
     307              :                           usage="DMFET_EMBEDDED FALSE", &
     308         9254 :                           default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
     309         9254 :       CALL section_add_keyword(section, keyword)
     310         9254 :       CALL keyword_release(keyword)
     311              : 
     312              :       ! Integers
     313              :       CALL keyword_create(keyword, __LOCATION__, name="STO_NG", &
     314              :                           description="Order of Gaussian type expansion of Slater orbital basis sets.", &
     315         9254 :                           usage="STO_NG", default_i_val=6)
     316         9254 :       CALL section_add_keyword(section, keyword)
     317         9254 :       CALL keyword_release(keyword)
     318              : 
     319              :       CALL keyword_create(keyword, __LOCATION__, name="LMAXN1", &
     320              :                           variants=(/"LMAXRHO1"/), &
     321              :                           description="GAPW : max L number for expansion of the atomic densities in spherical gaussians", &
     322              :                           usage="LMAXN1 integer", &
     323        18508 :                           default_i_val=-1)
     324         9254 :       CALL section_add_keyword(section, keyword)
     325         9254 :       CALL keyword_release(keyword)
     326              : 
     327              :       CALL keyword_create(keyword, __LOCATION__, name="LMAXN0", &
     328              :                           variants=(/"LMAXRHO0"/), &
     329              :                           description="GAPW : max L number for the expansion compensation densities in spherical gaussians", &
     330              :                           usage="LMAXN0 integer", &
     331        18508 :                           default_i_val=2)
     332         9254 :       CALL section_add_keyword(section, keyword)
     333         9254 :       CALL keyword_release(keyword)
     334              : 
     335              :       CALL keyword_create(keyword, __LOCATION__, name="LADDN0", &
     336              :                           description="GAPW : integer added to the max L of the basis set, used to determine the "// &
     337              :                           "maximum value of L for the compensation charge density.", &
     338              :                           usage="LADDN0 integer", &
     339         9254 :                           default_i_val=99)
     340         9254 :       CALL section_add_keyword(section, keyword)
     341         9254 :       CALL keyword_release(keyword)
     342              : 
     343              :       ! Characters
     344              :       CALL keyword_create(keyword, __LOCATION__, name="QUADRATURE", &
     345              :                           description="GAPW: algorithm to construct the atomic radial grids", &
     346              :                           usage="QUADRATURE GC_SIMPLE", &
     347              :                           enum_c_vals=s2a("GC_SIMPLE", "GC_TRANSFORMED", "GC_LOG"), &
     348              :                           enum_i_vals=(/do_gapw_gcs, do_gapw_gct, do_gapw_log/), &
     349              :                           enum_desc=s2a("Gauss-Chebyshev quadrature", &
     350              :                                         "Transformed Gauss-Chebyshev quadrature", &
     351              :                                         "Logarithmic transformed Gauss-Chebyshev quadrature"), &
     352         9254 :                           default_i_val=do_gapw_log)
     353         9254 :       CALL section_add_keyword(section, keyword)
     354         9254 :       CALL keyword_release(keyword)
     355              : 
     356              :       CALL keyword_create(keyword, __LOCATION__, name="PW_GRID", &
     357              :                           description="What kind of PW_GRID should be employed", &
     358              :                           usage="PW_GRID NS-FULLSPACE", &
     359              :                           enum_c_vals=s2a("SPHERICAL", "NS-FULLSPACE", "NS-HALFSPACE"), &
     360              :                           enum_desc=s2a("- not tested", " tested", " - not tested"), &
     361              :                           enum_i_vals=(/do_pwgrid_spherical, do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace/), &
     362         9254 :                           default_i_val=do_pwgrid_ns_fullspace)
     363         9254 :       CALL section_add_keyword(section, keyword)
     364         9254 :       CALL keyword_release(keyword)
     365              : 
     366              :       CALL keyword_create(keyword, __LOCATION__, name="PW_GRID_LAYOUT", &
     367              :                           description="Force a particular real-space layout for the plane waves grids. "// &
     368              :                           "Numbers &le; 0 mean that this dimension is free, incorrect layouts will be ignored. "// &
     369              :                           "The default (/-1,-1/) causes CP2K to select a good value, "// &
     370              :                           "i.e. plane distributed for large grids, more general distribution for small grids.", &
     371              :                           usage="PW_GRID_LAYOUT 4 16", &
     372              :                           repeats=.FALSE., n_var=2, &
     373         9254 :                           default_i_vals=(/-1, -1/))
     374         9254 :       CALL section_add_keyword(section, keyword)
     375         9254 :       CALL keyword_release(keyword)
     376              : 
     377              :       CALL keyword_create(keyword, __LOCATION__, name="PW_GRID_BLOCKED", &
     378              :                           description="Can be used to set the distribution in g-space for the pw grids and their FFT.", &
     379              :                           usage="PW_GRID_BLOCKED FREE", &
     380              :                           enum_c_vals=s2a("FREE", "TRUE", "FALSE"), &
     381              :                           enum_desc=s2a("CP2K will select an appropriate value", "blocked", "not blocked"), &
     382              :                           enum_i_vals=(/do_pw_grid_blocked_free, do_pw_grid_blocked_true, do_pw_grid_blocked_false/), &
     383         9254 :                           default_i_val=do_pw_grid_blocked_free)
     384         9254 :       CALL section_add_keyword(section, keyword)
     385         9254 :       CALL keyword_release(keyword)
     386              : 
     387              :       CALL keyword_create( &
     388              :          keyword, __LOCATION__, name="EXTRAPOLATION", &
     389              :          variants=s2a("INTERPOLATION", "WF_INTERPOLATION"), &
     390              :          description="Extrapolation strategy for the wavefunction during e.g. MD. "// &
     391              :          "Not all options are available for all simulation methods. "// &
     392              :          "PS and ASPC are recommended, see also EXTRAPOLATION_ORDER.", &
     393              :          citations=(/Kolafa2004, VandeVondele2005a, Kuhne2007/), &
     394              :          usage="EXTRAPOLATION PS", &
     395              :          enum_c_vals=s2a("USE_GUESS", "USE_PREV_P", "USE_PREV_RHO_R", "LINEAR_WF", &
     396              :                          "LINEAR_P", "LINEAR_PS", "USE_PREV_WF", "PS", "FROZEN", "ASPC"), &
     397              :          enum_desc=s2a( &
     398              :          "Use the method specified with SCF_GUESS, i.e. no extrapolation", &
     399              :          "Use the previous density matrix", &
     400              :          "Use the previous density in real space", &
     401              :          "Linear extrapolation of the wavefunction (not available for K-points)", &
     402              :          "Linear extrapolation of the density matrix", &
     403              :          "Linear extrapolation of the density matrix times the overlap matrix (not available for K-points)", &
     404              :          "Use the previous wavefunction (not available for K-points)", &
     405              :          "Higher order extrapolation of the density matrix times the overlap matrix (not available for K-points)", &
     406              :          "Frozen ...", &
     407              :          "Always stable predictor corrector, similar to PS, but going for MD stability instead of initial guess accuracy. "// &
     408              :          "(not available for K-points)"), &
     409              :          enum_i_vals=(/ &
     410              :          wfi_use_guess_method_nr, &
     411              :          wfi_use_prev_p_method_nr, &
     412              :          wfi_use_prev_rho_r_method_nr, &
     413              :          wfi_linear_wf_method_nr, &
     414              :          wfi_linear_p_method_nr, &
     415              :          wfi_linear_ps_method_nr, &
     416              :          wfi_use_prev_wf_method_nr, &
     417              :          wfi_ps_method_nr, &
     418              :          wfi_frozen_method_nr, &
     419              :          wfi_aspc_nr/), &
     420        37016 :          default_i_val=wfi_aspc_nr)
     421         9254 :       CALL section_add_keyword(section, keyword)
     422         9254 :       CALL keyword_release(keyword)
     423              : 
     424              :       CALL keyword_create(keyword, __LOCATION__, name="EXTRAPOLATION_ORDER", &
     425              :                           description="Order for the PS or ASPC extrapolation (typically 2-4). "// &
     426              :                           "Higher order might bring more accuracy, but comes, "// &
     427              :                           "for large systems, also at some cost. "// &
     428              :                           "In some cases, a high order extrapolation is not stable,"// &
     429              :                           " and the order needs to be reduced.", &
     430         9254 :                           usage="EXTRAPOLATION_ORDER {integer}", default_i_val=3)
     431         9254 :       CALL section_add_keyword(section, keyword)
     432         9254 :       CALL keyword_release(keyword)
     433              : 
     434              :       CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
     435              :                           description="Specifies the electronic structure method that should be employed", &
     436              :                           usage="METHOD GAPW", &
     437              :                           enum_c_vals=s2a("GAPW", "GAPW_XC", "GPW", "LRIGPW", "RIGPW", &
     438              :                                     "MNDO", "MNDOD", "AM1", "PM3", "PM6", "PM6-FM", "PDG", "RM1", "PNNL", "DFTB", "xTB", "OFGPW"), &
     439              :                           enum_desc=s2a("Gaussian and augmented plane waves method", &
     440              :                                         "Gaussian and augmented plane waves method only for XC", &
     441              :                                         "Gaussian and plane waves method", &
     442              :                                         "Local resolution of identity method", &
     443              :                                         "Resolution of identity method for HXC terms", &
     444              :                                         "MNDO semiempirical", "MNDO-d semiempirical", "AM1 semiempirical", &
     445              :                                         "PM3 semiempirical", "PM6 semiempirical", "PM6-FM semiempirical", "PDG semiempirical", &
     446              :                                         "RM1 semiempirical", &
     447              :                                         "PNNL semiempirical", &
     448              :                                         "DFTB Density Functional based Tight-Binding", &
     449              :                                         "GFN-xTB Extended Tight-Binding", &
     450              :                                         "OFGPW Orbital-free GPW method"), &
     451              :                           enum_i_vals=(/do_method_gapw, do_method_gapw_xc, do_method_gpw, do_method_lrigpw, do_method_rigpw, &
     452              :                                         do_method_mndo, do_method_mndod, do_method_am1, do_method_pm3, &
     453              :                                         do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, &
     454              :                                         do_method_pnnl, do_method_dftb, do_method_xtb, do_method_ofgpw/), &
     455              :                           citations=(/Lippert1997, Lippert1999, Krack2000, VandeVondele2005a, &
     456              :                                       VandeVondele2006, Dewar1977, Dewar1985, Rocha2006, Stewart1989, Thiel1992, &
     457              :                                       Repasky2002, Stewart2007, VanVoorhis2015, Schenter2008/), &
     458       138810 :                           default_i_val=do_method_gpw)
     459         9254 :       CALL section_add_keyword(section, keyword)
     460         9254 :       CALL keyword_release(keyword)
     461              : 
     462              :       CALL keyword_create(keyword, __LOCATION__, name="CORE_PPL", &
     463              :                           description="Specifies the method used to calculate the local pseudopotential contribution.", &
     464              :                           usage="CORE_PPL ANALYTIC", &
     465              :                           enum_c_vals=s2a("ANALYTIC", "GRID"), &
     466              :                           enum_desc=s2a("Analytic integration of integrals", &
     467              :                                         "Numerical integration on real space grid. Lumped together with core charge"), &
     468              :                           enum_i_vals=(/do_ppl_analytic, do_ppl_grid/), &
     469         9254 :                           default_i_val=do_ppl_analytic)
     470         9254 :       CALL section_add_keyword(section, keyword)
     471         9254 :       CALL keyword_release(keyword)
     472              : 
     473              :       CALL keyword_create(keyword, __LOCATION__, name="EMBED_RESTART_FILE_NAME", &
     474              :                           description="Root of the file name where to read the embedding "// &
     475              :                           "potential guess.", &
     476              :                           usage="EMBED_RESTART_FILE_NAME <FILENAME>", &
     477         9254 :                           type_of_var=lchar_t)
     478         9254 :       CALL section_add_keyword(section, keyword)
     479         9254 :       CALL keyword_release(keyword)
     480              : 
     481              :       CALL keyword_create(keyword, __LOCATION__, name="EMBED_CUBE_FILE_NAME", &
     482              :                           description="Root of the file name where to read the embedding "// &
     483              :                           "potential (guess) as a cube.", &
     484              :                           usage="EMBED_CUBE_FILE_NAME <FILENAME>", &
     485         9254 :                           type_of_var=lchar_t)
     486         9254 :       CALL section_add_keyword(section, keyword)
     487         9254 :       CALL keyword_release(keyword)
     488              : 
     489              :       CALL keyword_create(keyword, __LOCATION__, name="EMBED_SPIN_CUBE_FILE_NAME", &
     490              :                           description="Root of the file name where to read the spin part "// &
     491              :                           "of the embedding potential (guess) as a cube.", &
     492              :                           usage="EMBED_SPIN_CUBE_FILE_NAME <FILENAME>", &
     493         9254 :                           type_of_var=lchar_t)
     494         9254 :       CALL section_add_keyword(section, keyword)
     495         9254 :       CALL keyword_release(keyword)
     496              : 
     497         9254 :       CALL create_distribution_section(subsection)
     498         9254 :       CALL section_add_subsection(section, subsection)
     499         9254 :       CALL section_release(subsection)
     500              : 
     501         9254 :       CALL create_dftb_control_section(subsection)
     502         9254 :       CALL section_add_subsection(section, subsection)
     503         9254 :       CALL section_release(subsection)
     504              : 
     505         9254 :       CALL create_xtb_control_section(subsection)
     506         9254 :       CALL section_add_subsection(section, subsection)
     507         9254 :       CALL section_release(subsection)
     508              : 
     509         9254 :       CALL create_se_control_section(subsection)
     510         9254 :       CALL section_add_subsection(section, subsection)
     511         9254 :       CALL section_release(subsection)
     512              : 
     513         9254 :       CALL create_mulliken_section(subsection)
     514         9254 :       CALL section_add_subsection(section, subsection)
     515         9254 :       CALL section_release(subsection)
     516              : 
     517         9254 :       CALL create_ddapc_restraint_section(subsection, "DDAPC_RESTRAINT")
     518         9254 :       CALL section_add_subsection(section, subsection)
     519         9254 :       CALL section_release(subsection)
     520              : 
     521         9254 :       CALL create_cdft_control_section(subsection)
     522         9254 :       CALL section_add_subsection(section, subsection)
     523         9254 :       CALL section_release(subsection)
     524              : 
     525         9254 :       CALL create_s2_restraint_section(subsection)
     526         9254 :       CALL section_add_subsection(section, subsection)
     527         9254 :       CALL section_release(subsection)
     528              : 
     529         9254 :       CALL create_lrigpw_section(subsection)
     530         9254 :       CALL section_add_subsection(section, subsection)
     531         9254 :       CALL section_release(subsection)
     532              : 
     533         9254 :       CALL create_optimize_lri_basis_section(subsection)
     534         9254 :       CALL section_add_subsection(section, subsection)
     535         9254 :       CALL section_release(subsection)
     536              : 
     537              :       ! Embedding subsections: DFET and DMFET
     538         9254 :       CALL create_optimize_embed(subsection)
     539         9254 :       CALL section_add_subsection(section, subsection)
     540         9254 :       CALL section_release(subsection)
     541              : 
     542         9254 :       CALL create_optimize_dmfet(subsection)
     543         9254 :       CALL section_add_subsection(section, subsection)
     544         9254 :       CALL section_release(subsection)
     545              : 
     546         9254 :    END SUBROUTINE create_qs_section
     547              : 
     548              : ! **************************************************************************************************
     549              : !> \brief ...
     550              : !> \param section ...
     551              : ! **************************************************************************************************
     552         9254 :    SUBROUTINE create_mulliken_section(section)
     553              :       TYPE(section_type), POINTER                        :: section
     554              : 
     555              :       TYPE(keyword_type), POINTER                        :: keyword
     556              : 
     557         9254 :       NULLIFY (keyword)
     558         9254 :       CPASSERT(.NOT. ASSOCIATED(section))
     559              :       CALL section_create(section, __LOCATION__, name="MULLIKEN_RESTRAINT", &
     560              :                           description="Use mulliken charges in a restraint (check code for details)", &
     561         9254 :                           n_keywords=7, n_subsections=0, repeats=.FALSE.)
     562              : 
     563              :       CALL keyword_create(keyword, __LOCATION__, name="STRENGTH", &
     564              :                           description="force constant of the restraint", &
     565         9254 :                           usage="STRENGTH {real} ", default_r_val=0.1_dp)
     566         9254 :       CALL section_add_keyword(section, keyword)
     567         9254 :       CALL keyword_release(keyword)
     568              : 
     569              :       CALL keyword_create(keyword, __LOCATION__, name="TARGET", &
     570              :                           description="target value of the restraint", &
     571         9254 :                           usage="TARGET {real} ", default_r_val=1._dp)
     572         9254 :       CALL section_add_keyword(section, keyword)
     573         9254 :       CALL keyword_release(keyword)
     574              : 
     575              :       CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
     576              :                           description="Specifies the list of atoms that is summed in the restraint", &
     577              :                           usage="ATOMS {integer} {integer} .. {integer}", &
     578         9254 :                           n_var=-1, type_of_var=integer_t)
     579         9254 :       CALL section_add_keyword(section, keyword)
     580         9254 :       CALL keyword_release(keyword)
     581              : 
     582         9254 :    END SUBROUTINE create_mulliken_section
     583              : 
     584              : ! **************************************************************************************************
     585              : !> \brief ...
     586              : !> \param section ...
     587              : !> \param section_name ...
     588              : ! **************************************************************************************************
     589        27730 :    SUBROUTINE create_ddapc_restraint_section(section, section_name)
     590              :       TYPE(section_type), POINTER                        :: section
     591              :       CHARACTER(len=*), INTENT(in)                       :: section_name
     592              : 
     593              :       TYPE(keyword_type), POINTER                        :: keyword
     594              :       TYPE(section_type), POINTER                        :: print_key
     595              : 
     596        27730 :       NULLIFY (keyword, print_key)
     597            0 :       CPASSERT(.NOT. ASSOCIATED(section))
     598              :       CALL section_create(section, __LOCATION__, name=TRIM(ADJUSTL(section_name)), &
     599              :                           description="Use DDAPC charges in a restraint (check code for details)", &
     600        27730 :                           n_keywords=7, n_subsections=0, repeats=.TRUE.)
     601              : 
     602              :       CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_DENSITY", &
     603              :                           description="Specifies the type of density used for the fitting", &
     604              :                           usage="TYPE_OF_DENSITY (FULL|SPIN)", &
     605              :                           enum_c_vals=s2a("FULL", "SPIN"), &
     606              :                           enum_i_vals=(/do_full_density, do_spin_density/), &
     607              :                           enum_desc=s2a("Full density", "Spin density"), &
     608        27730 :                           default_i_val=do_full_density)
     609        27730 :       CALL section_add_keyword(section, keyword)
     610        27730 :       CALL keyword_release(keyword)
     611              : 
     612              :       CALL keyword_create(keyword, __LOCATION__, name="STRENGTH", &
     613              :                           description="force constant of the restraint", &
     614        27730 :                           usage="STRENGTH {real} ", default_r_val=0.1_dp)
     615        27730 :       CALL section_add_keyword(section, keyword)
     616        27730 :       CALL keyword_release(keyword)
     617              : 
     618              :       CALL keyword_create(keyword, __LOCATION__, name="TARGET", &
     619              :                           description="target value of the restraint", &
     620        27730 :                           usage="TARGET {real} ", default_r_val=1._dp)
     621        27730 :       CALL section_add_keyword(section, keyword)
     622        27730 :       CALL keyword_release(keyword)
     623              : 
     624              :       CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
     625              :                           description="Specifies the list of atoms that is summed in the restraint", &
     626              :                           usage="ATOMS {integer} {integer} .. {integer}", &
     627        27730 :                           n_var=-1, type_of_var=integer_t)
     628        27730 :       CALL section_add_keyword(section, keyword)
     629        27730 :       CALL keyword_release(keyword)
     630              : 
     631              :       CALL keyword_create(keyword, __LOCATION__, name="COEFF", &
     632              :                           description="Defines the the coefficient of the atom in the atom list (default is one) ", &
     633              :                           usage="COEFF 1.0 -1.0", &
     634        27730 :                           type_of_var=real_t, n_var=-1)
     635        27730 :       CALL section_add_keyword(section, keyword)
     636        27730 :       CALL keyword_release(keyword)
     637              : 
     638              :       CALL keyword_create(keyword, __LOCATION__, name="FUNCTIONAL_FORM", &
     639              :                           description="Specifies the functional form of the term added", &
     640              :                           usage="FUNCTIONAL_FORM RESTRAINT", &
     641              :                           enum_c_vals=s2a("RESTRAINT", "CONSTRAINT"), &
     642              :                           enum_i_vals=(/do_ddapc_restraint, do_ddapc_constraint/), &
     643              :                           enum_desc=s2a("Harmonic potential: s*(q-t)**2", "Constraint form: s*(q-t)"), &
     644        27730 :                           default_i_val=do_ddapc_restraint)
     645        27730 :       CALL section_add_keyword(section, keyword)
     646        27730 :       CALL keyword_release(keyword)
     647              : 
     648              :       CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
     649              :                                        description="Controls the printing basic info about the method", &
     650        27730 :                                        print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
     651        27730 :       CALL section_add_subsection(section, print_key)
     652        27730 :       CALL section_release(print_key)
     653              : 
     654        27730 :    END SUBROUTINE create_ddapc_restraint_section
     655              : 
     656              : ! **************************************************************************************************
     657              : !> \brief ...
     658              : !> \param section ...
     659              : ! **************************************************************************************************
     660         9254 :    SUBROUTINE create_s2_restraint_section(section)
     661              :       TYPE(section_type), POINTER                        :: section
     662              : 
     663              :       TYPE(keyword_type), POINTER                        :: keyword
     664              : 
     665         9254 :       NULLIFY (keyword)
     666         9254 :       CPASSERT(.NOT. ASSOCIATED(section))
     667              : 
     668              :       CALL section_create(section, __LOCATION__, name="S2_RESTRAINT", &
     669              :                           description="Use S2 in a re/constraint (OT only)", &
     670         9254 :                           n_keywords=7, n_subsections=0, repeats=.FALSE.)
     671              : 
     672              :       CALL keyword_create(keyword, __LOCATION__, name="STRENGTH", &
     673              :                           description="force constant of the restraint", &
     674         9254 :                           usage="STRENGTH {real} ", default_r_val=0.1_dp)
     675         9254 :       CALL section_add_keyword(section, keyword)
     676         9254 :       CALL keyword_release(keyword)
     677              : 
     678              :       CALL keyword_create(keyword, __LOCATION__, name="TARGET", &
     679              :                           description="target value of the restraint", &
     680         9254 :                           usage="TARGET {real} ", default_r_val=1._dp)
     681         9254 :       CALL section_add_keyword(section, keyword)
     682         9254 :       CALL keyword_release(keyword)
     683              : 
     684              :       CALL keyword_create(keyword, __LOCATION__, name="FUNCTIONAL_FORM", &
     685              :                           description="Specifies the functional form of the term added", &
     686              :                           usage="FUNCTIONAL_FORM RESTRAINT", &
     687              :                           enum_c_vals=s2a("RESTRAINT", "CONSTRAINT"), &
     688              :                           enum_i_vals=(/do_s2_restraint, do_s2_constraint/), &
     689              :                           enum_desc=s2a("Harmonic potential: s*(q-t)**2", "Constraint form: s*(q-t)"), &
     690         9254 :                           default_i_val=do_s2_restraint)
     691         9254 :       CALL section_add_keyword(section, keyword)
     692         9254 :       CALL keyword_release(keyword)
     693              : 
     694         9254 :    END SUBROUTINE create_s2_restraint_section
     695              : 
     696              : ! **************************************************************************************************
     697              : !> \brief input section for optional parameters for LRIGPW
     698              : !>        LRI: local resolution of identity
     699              : !> \param section the section to create
     700              : !> \author Dorothea Golze [02.2015]
     701              : ! **************************************************************************************************
     702        36984 :    SUBROUTINE create_lrigpw_section(section)
     703              :       TYPE(section_type), POINTER                        :: section
     704              : 
     705              :       TYPE(keyword_type), POINTER                        :: keyword
     706              : 
     707        36984 :       CPASSERT(.NOT. ASSOCIATED(section))
     708              :       CALL section_create(section, __LOCATION__, name="LRIGPW", &
     709              :                           description="This section specifies optional parameters for LRIGPW.", &
     710        73968 :                           n_keywords=3, n_subsections=0, repeats=.FALSE., citations=(/Golze2017b/))
     711              : 
     712        36984 :       NULLIFY (keyword)
     713              : 
     714              :       CALL keyword_create(keyword, __LOCATION__, name="LRI_OVERLAP_MATRIX", &
     715              :                           description="Specifies whether to calculate the inverse or the "// &
     716              :                           "pseudoinverse of the overlap matrix of the auxiliary "// &
     717              :                           "basis set. Calculating the pseudoinverse is necessary "// &
     718              :                           "for very large auxiliary basis sets, but more expensive. "// &
     719              :                           "Using the pseudoinverse, consistent forces are not "// &
     720              :                           "guaranteed yet.", &
     721              :                           usage="LRI_OVERLAP_MATRIX INVERSE", &
     722              :                           enum_c_vals=s2a("INVERSE", "PSEUDO_INVERSE_SVD", "PSEUDO_INVERSE_DIAG", &
     723              :                                           "AUTOSELECT"), &
     724              :                           enum_desc=s2a("Calculate inverse of the overlap matrix.", &
     725              :                                         "Calculate the pseuodinverse of the overlap matrix "// &
     726              :                                         "using singular value decomposition.", &
     727              :                                         "Calculate the pseudoinverse of the overlap matrix "// &
     728              :                                         "by prior diagonalization.", &
     729              :                                         "Choose automatically for each pair whether to "// &
     730              :                                         "calculate the inverse or pseudoinverse based on the "// &
     731              :                                         "condition number of the overlap matrix for each pair. "// &
     732              :                                         "Calculating the pseudoinverse is much more expensive."), &
     733              :                           enum_i_vals=(/do_lri_inv, do_lri_pseudoinv_svd, &
     734              :                                         do_lri_pseudoinv_diag, do_lri_inv_auto/), &
     735        36984 :                           default_i_val=do_lri_inv)
     736        36984 :       CALL section_add_keyword(section, keyword)
     737        36984 :       CALL keyword_release(keyword)
     738              : 
     739              :       CALL keyword_create(keyword, __LOCATION__, name="MAX_CONDITION_NUM", &
     740              :                           description="If AUTOSELECT is chosen for LRI_OVERLAP_MATRIX, this "// &
     741              :                           "keyword specifies that the pseudoinverse is calculated "// &
     742              :                           "only if the LOG of the condition number of the lri "// &
     743              :                           "overlap matrix is larger than the given value.", &
     744        36984 :                           usage="MAX_CONDITION_NUM 20.0", default_r_val=20.0_dp)
     745        36984 :       CALL section_add_keyword(section, keyword)
     746        36984 :       CALL keyword_release(keyword)
     747              : 
     748              :       CALL keyword_create(keyword, __LOCATION__, name="EPS_O3_INT", &
     749              :                           description="Threshold for ABA and ABB integrals in LRI. "// &
     750              :                           "This is used for screening in the KS and "// &
     751              :                           "force calculations (tensor contractions).", &
     752        36984 :                           usage="EPS_O3_INT 1.e-10", default_r_val=1.0e-14_dp)
     753        36984 :       CALL section_add_keyword(section, keyword)
     754        36984 :       CALL keyword_release(keyword)
     755              : 
     756              :       CALL keyword_create(keyword, __LOCATION__, name="DEBUG_LRI_INTEGRALS", &
     757              :                           description="Debug the integrals needed for LRIGPW.", &
     758              :                           usage="DEBUG_LRI_INTEGRALS TRUE", &
     759        36984 :                           default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
     760        36984 :       CALL section_add_keyword(section, keyword)
     761        36984 :       CALL keyword_release(keyword)
     762              : 
     763              :       CALL keyword_create(keyword, __LOCATION__, name="EXACT_1C_TERMS", &
     764              :                           description="Don't use LRI for one center densities.", &
     765              :                           usage="EXACT_1C_TERMS TRUE", &
     766        36984 :                           default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
     767        36984 :       CALL section_add_keyword(section, keyword)
     768        36984 :       CALL keyword_release(keyword)
     769              : 
     770              :       CALL keyword_create(keyword, __LOCATION__, name="PPL_RI", &
     771              :                           description="Use LRI/RI for local pseudopotential.", &
     772              :                           usage="PPL_RI TRUE", &
     773        36984 :                           default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
     774        36984 :       CALL section_add_keyword(section, keyword)
     775        36984 :       CALL keyword_release(keyword)
     776              : 
     777              :       CALL keyword_create(keyword, __LOCATION__, name="RI_STATISTIC", &
     778              :                           description="Print statistical information on the RI calculation.", &
     779              :                           usage="RI_STATISTIC TRUE", &
     780        36984 :                           default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
     781        36984 :       CALL section_add_keyword(section, keyword)
     782        36984 :       CALL keyword_release(keyword)
     783              : 
     784              :       CALL keyword_create(keyword, __LOCATION__, name="DISTANT_PAIR_APPROXIMATION", &
     785              :                           description="Calculate distant pairs using an independent atom approximation.", &
     786              :                           usage="DISTANT_PAIR_APPROXIMATION TRUE", &
     787        36984 :                           default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
     788        36984 :       CALL section_add_keyword(section, keyword)
     789        36984 :       CALL keyword_release(keyword)
     790              : 
     791              :       CALL keyword_create(keyword, __LOCATION__, name="DISTANT_PAIR_METHOD", &
     792              :                           description="Method used to separate pair density for distant pairs. "// &
     793              :                           "Options: EW (equal weights); AW (atomic weights); SW (set weights); "// &
     794              :                           "LW (shell function weights)", &
     795              :                           usage="DISTANT_PAIR_METHOD {method}", &
     796        36984 :                           default_c_val="LW")
     797        36984 :       CALL section_add_keyword(section, keyword)
     798        36984 :       CALL keyword_release(keyword)
     799              : 
     800              :       CALL keyword_create(keyword, __LOCATION__, name="DISTANT_PAIR_RADII", &
     801              :                           description="Inner and outer radii used in distant "// &
     802              :                           "pair separation. Smooth interpolation between inner and outer "// &
     803              :                           "radius is used.", &
     804              :                           usage="DISTANT_PAIR_RADII r_inner {real} r_outer {real} ", &
     805              :                           n_var=2, default_r_vals=(/8._dp, 12._dp/), unit_str='bohr', &
     806        36984 :                           type_of_var=real_t)
     807        36984 :       CALL section_add_keyword(section, keyword)
     808        36984 :       CALL keyword_release(keyword)
     809              : 
     810              :       CALL keyword_create(keyword, __LOCATION__, name="SHG_LRI_INTEGRALS", &
     811              :                           description="Uses the SHG (solid harmonic Gaussian) integral "// &
     812              :                           "scheme instead of Obara-Saika", &
     813              :                           usage="SHG_LRI_INTEGRALS TRUE", &
     814              :                           default_l_val=.TRUE., lone_keyword_l_val=.TRUE., &
     815        73968 :                           citations=(/Golze2017a/))
     816        36984 :       CALL section_add_keyword(section, keyword)
     817        36984 :       CALL keyword_release(keyword)
     818              : 
     819              :       CALL keyword_create(keyword, __LOCATION__, name="RI_SINV", &
     820              :                           description="Approximation to be used for the inverse of the "// &
     821              :                           "RI overlap matrix. INVF, INVS: exact inverse, apply directly "// &
     822              :                           "for solver (F:full matrix, S:sparsematrix). AINV approximate inverse, use with PCG. "// &
     823              :                           "NONE: no approximation used with CG solver.", &
     824        36984 :                           usage="RI_SINV NONE", default_c_val="INVF")
     825        36984 :       CALL section_add_keyword(section, keyword)
     826        36984 :       CALL keyword_release(keyword)
     827              : 
     828        36984 :    END SUBROUTINE create_lrigpw_section
     829              : 
     830              : END MODULE input_cp2k_qs
        

Generated by: LCOV version 2.0-1