LCOV - code coverage report
Current view: top level - src - qs_dispersion_utils.F (source / functions) Coverage Total Hit
Test: CP2K Regtests (git:42dac4a) Lines: 29.1 % 787 229
Test Date: 2025-07-25 12:55:17 Functions: 100.0 % 6 6

            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 Set disperson types for DFT calculations
      10              : !> \author JGH (04.2014)
      11              : ! **************************************************************************************************
      12              : MODULE qs_dispersion_utils
      13              : 
      14              :    USE atomic_kind_types,               ONLY: atomic_kind_type,&
      15              :                                               get_atomic_kind
      16              :    USE cp_log_handling,                 ONLY: cp_get_default_logger,&
      17              :                                               cp_logger_type
      18              :    USE cp_output_handling,              ONLY: cp_print_key_finished_output,&
      19              :                                               cp_print_key_unit_nr
      20              :    USE input_constants,                 ONLY: &
      21              :         vdw_nl_DRSLL, vdw_nl_LMKLL, vdw_nl_RVV10, vdw_pairpot_dftd2, vdw_pairpot_dftd3, &
      22              :         vdw_pairpot_dftd3bj, vdw_pairpot_dftd4, xc_vdw_fun_nonloc, xc_vdw_fun_pairpot
      23              :    USE input_section_types,             ONLY: section_vals_get_subs_vals,&
      24              :                                               section_vals_type,&
      25              :                                               section_vals_val_get
      26              :    USE kinds,                           ONLY: default_string_length,&
      27              :                                               dp
      28              :    USE physcon,                         ONLY: bohr,&
      29              :                                               kjmol
      30              :    USE qs_dispersion_types,             ONLY: qs_atom_dispersion_type,&
      31              :                                               qs_dispersion_type
      32              :    USE qs_environment_types,            ONLY: get_qs_env,&
      33              :                                               qs_environment_type
      34              :    USE qs_kind_types,                   ONLY: get_qs_kind,&
      35              :                                               qs_kind_type
      36              :    USE string_utilities,                ONLY: uppercase
      37              : #include "./base/base_uses.f90"
      38              : 
      39              :    IMPLICIT NONE
      40              : 
      41              :    PRIVATE
      42              : 
      43              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_dispersion_utils'
      44              : 
      45              :    PUBLIC :: qs_dispersion_env_set, qs_write_dispersion
      46              :    PUBLIC :: cellhash
      47              : 
      48              : ! **************************************************************************************************
      49              : CONTAINS
      50              : ! **************************************************************************************************
      51              : !> \brief ...
      52              : !> \param dispersion_env ...
      53              : !> \param xc_section ...
      54              : ! **************************************************************************************************
      55         5436 :    SUBROUTINE qs_dispersion_env_set(dispersion_env, xc_section)
      56              :       TYPE(qs_dispersion_type), POINTER                  :: dispersion_env
      57              :       TYPE(section_vals_type), POINTER                   :: xc_section
      58              : 
      59              :       LOGICAL                                            :: exfun, explicit
      60         5436 :       REAL(dp), POINTER                                  :: params(:), scal(:)
      61              :       TYPE(section_vals_type), POINTER                   :: nl_section, pp_section, vdw_section, &
      62              :                                                             xc_fun_section
      63              : 
      64            0 :       CPASSERT(ASSOCIATED(dispersion_env))
      65              : 
      66              :       ! set general defaults
      67         5436 :       dispersion_env%doabc = .FALSE.
      68         5436 :       dispersion_env%c9cnst = .FALSE.
      69         5436 :       dispersion_env%lrc = .FALSE.
      70         5436 :       dispersion_env%srb = .FALSE.
      71         5436 :       dispersion_env%verbose = .FALSE.
      72         5436 :       dispersion_env%nd3_exclude_pair = 0
      73         5436 :       NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
      74         5436 :                dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
      75         5436 :                dispersion_env%d3_exclude_pair)
      76         5436 :       NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
      77         5436 :                dispersion_env%d2y_dx2)
      78         5436 :       NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
      79         5436 :       NULLIFY (dispersion_env%dftd_section)
      80         5436 :       NULLIFY (vdw_section, xc_fun_section)
      81         5436 :       vdw_section => section_vals_get_subs_vals(xc_section, "vdw_potential")
      82         5436 :       xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
      83         5436 :       CALL section_vals_val_get(vdw_section, "POTENTIAL_TYPE", i_val=dispersion_env%type)
      84         5436 :       IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
      85          112 :          NULLIFY (pp_section)
      86          112 :          pp_section => section_vals_get_subs_vals(vdw_section, "PAIR_POTENTIAL")
      87          112 :          CALL section_vals_val_get(pp_section, "VERBOSE_OUTPUT", l_val=dispersion_env%verbose)
      88          112 :          CALL section_vals_val_get(pp_section, "TYPE", i_val=dispersion_env%pp_type)
      89          112 :          IF (dispersion_env%pp_type == vdw_pairpot_dftd2) THEN
      90              :             ! functional parameters for Grimme D2 type
      91           20 :             CALL section_vals_val_get(pp_section, "EXP_PRE", r_val=dispersion_env%exp_pre)
      92           20 :             CALL section_vals_val_get(pp_section, "SCALING", explicit=explicit)
      93           20 :             IF (.NOT. explicit) THEN
      94            8 :                CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
      95            8 :                IF (.NOT. exfun) THEN
      96              :                   CALL cp_abort(__LOCATION__, "D2 vdW REFERENCE_FUNCTIONAL expected a second parameter "// &
      97              :                                 "(example REFERENCE_FUNCTIONAL PBE). "// &
      98              :                                 "Go to https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/ "// &
      99            0 :                                 "for a full list of supported functionals")
     100              :                END IF
     101            8 :                CALL qs_scaling_dftd2(dispersion_env%scaling, vdw_section)
     102              :             ELSE
     103           12 :                CALL section_vals_val_get(pp_section, "SCALING", r_val=dispersion_env%scaling)
     104              :             END IF
     105              :          ELSE
     106           92 :             dispersion_env%exp_pre = 0._dp
     107           92 :             dispersion_env%scaling = 0._dp
     108              :          END IF
     109          112 :          IF (dispersion_env%pp_type == vdw_pairpot_dftd3 .OR. &
     110              :              dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
     111              :             ! functional parameters for Grimme DFT-D3 type
     112           66 :             CALL section_vals_val_get(pp_section, "EPS_CN", r_val=dispersion_env%eps_cn)
     113           66 :             CALL section_vals_val_get(pp_section, "CALCULATE_C9_TERM", l_val=dispersion_env%doabc)
     114           66 :             CALL section_vals_val_get(pp_section, "REFERENCE_C9_TERM", l_val=dispersion_env%c9cnst)
     115           66 :             CALL section_vals_val_get(pp_section, "LONG_RANGE_CORRECTION", l_val=dispersion_env%lrc)
     116           66 :             CALL section_vals_val_get(pp_section, "SHORT_RANGE_CORRECTION", l_val=dispersion_env%srb)
     117           66 :             CALL section_vals_val_get(pp_section, "SHORT_RANGE_CORRECTION_PARAMETERS", r_vals=params)
     118          660 :             dispersion_env%srb_params(1:4) = params(1:4)
     119              :             ! KG corrections
     120           66 :             CALL section_vals_val_get(pp_section, "MOLECULE_CORRECTION", l_val=dispersion_env%domol)
     121           66 :             CALL section_vals_val_get(pp_section, "MOLECULE_CORRECTION_C8", r_val=dispersion_env%kgc8)
     122           66 :             IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
     123           44 :                CALL section_vals_val_get(pp_section, "D3_SCALING", explicit=explicit)
     124           22 :             ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
     125           22 :                CALL section_vals_val_get(pp_section, "D3BJ_SCALING", explicit=explicit)
     126              :             END IF
     127           66 :             IF (.NOT. explicit) THEN
     128           56 :                CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
     129           56 :                IF (.NOT. exfun) THEN
     130              :                   CALL cp_abort(__LOCATION__, "D3 vdW REFERENCE_FUNCTIONAL expected a second parameter "// &
     131              :                                 "(example REFERENCE_FUNCTIONAL PBE). "// &
     132              :                                 "Go to https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/ for a full "// &
     133            0 :                                 "list of supported functionals")
     134              :                ELSE
     135              :                   CALL section_vals_val_get(vdw_section, &
     136              :                                             "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", &
     137           56 :                                             c_val=dispersion_env%ref_functional)
     138              :                END IF
     139           56 :                IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
     140              :                   CALL qs_scaling_dftd3(dispersion_env%s6, dispersion_env%sr6, &
     141           40 :                                         dispersion_env%s8, vdw_section)
     142           16 :                ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
     143              :                   CALL qs_scaling_dftd3bj(dispersion_env%s6, dispersion_env%a1, dispersion_env%s8, &
     144           16 :                                           dispersion_env%a2, vdw_section)
     145              :                END IF
     146              :             ELSE
     147           10 :                IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
     148              :                   ! zero damping
     149            4 :                   CALL section_vals_val_get(pp_section, "D3_SCALING", r_vals=scal)
     150            4 :                   dispersion_env%s6 = scal(1)
     151            4 :                   dispersion_env%sr6 = scal(2)
     152            4 :                   dispersion_env%s8 = scal(3)
     153            4 :                   dispersion_env%a1 = 0.0_dp
     154            4 :                   dispersion_env%a2 = 0.0_dp
     155            6 :                ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
     156              :                   ! BJ damping
     157            6 :                   CALL section_vals_val_get(pp_section, "D3BJ_SCALING", r_vals=scal)
     158            6 :                   dispersion_env%s6 = scal(1)
     159            6 :                   dispersion_env%a1 = scal(2)
     160            6 :                   dispersion_env%s8 = scal(3)
     161            6 :                   dispersion_env%a2 = scal(4)
     162            6 :                   dispersion_env%sr6 = 0.0_dp
     163              :                END IF
     164              :             END IF
     165              :          ELSE
     166           46 :             dispersion_env%s6 = 0._dp
     167           46 :             dispersion_env%sr6 = 0._dp
     168           46 :             dispersion_env%s8 = 0._dp
     169           46 :             dispersion_env%a1 = 0._dp
     170           46 :             dispersion_env%a2 = 0._dp
     171           46 :             dispersion_env%eps_cn = 0._dp
     172              :          END IF
     173          112 :          IF (dispersion_env%pp_type == vdw_pairpot_dftd4) THEN
     174           26 :             CALL section_vals_val_get(pp_section, "D4_SCALING", explicit=explicit)
     175           26 :             IF (.NOT. explicit) THEN
     176           26 :                CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
     177           26 :                IF (.NOT. exfun) THEN
     178            0 :                   CPABORT("D4 vdW REFERENCE_FUNCTIONAL or D4_SCALING expected")
     179              :                ELSE
     180              :                   CALL section_vals_val_get(vdw_section, &
     181              :                                             "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", &
     182           26 :                                             c_val=dispersion_env%ref_functional)
     183              :                END IF
     184              :             ELSE
     185            0 :                CALL section_vals_val_get(pp_section, "D4_SCALING", r_vals=scal)
     186            0 :                dispersion_env%s6 = scal(1)
     187            0 :                dispersion_env%a1 = scal(2)
     188            0 :                dispersion_env%s8 = scal(3)
     189            0 :                dispersion_env%a2 = scal(4)
     190            0 :                dispersion_env%sr6 = 0.0_dp
     191            0 :                dispersion_env%ref_functional = "none"
     192              :             END IF
     193           26 :             CALL section_vals_val_get(pp_section, "EPS_CN", r_val=dispersion_env%eps_cn)
     194              :             CALL section_vals_val_get(pp_section, "D4_REFERENCE_CODE", &
     195           26 :                                       l_val=dispersion_env%d4_reference_code)
     196           26 :             CALL section_vals_val_get(pp_section, "D4_DEBUG", l_val=dispersion_env%d4_debug)
     197           26 :             CALL section_vals_val_get(pp_section, "D4_CUTOFF", r_val=dispersion_env%rc_d4)
     198           26 :             CALL section_vals_val_get(pp_section, "D4_CN_CUTOFF", r_val=dispersion_env%rc_cn)
     199           26 :             CALL section_vals_val_get(pp_section, "FACTOR_S9_TERM", r_val=dispersion_env%s9)
     200              :             !C9 term default=T for D4
     201           26 :             CALL section_vals_val_get(pp_section, "CALCULATE_C9_TERM", explicit=exfun)
     202           26 :             IF (exfun) THEN
     203            8 :                CALL section_vals_val_get(pp_section, "CALCULATE_C9_TERM", l_val=dispersion_env%doabc)
     204              :             ELSE
     205           18 :                dispersion_env%doabc = .TRUE.
     206              :             END IF
     207              :          END IF
     208          112 :          CALL section_vals_val_get(pp_section, "R_CUTOFF", r_val=dispersion_env%rc_disp)
     209              :          CALL section_vals_val_get(pp_section, "PARAMETER_FILE_NAME", &
     210          112 :                                    c_val=dispersion_env%parameter_file_name)
     211              :          ! set DFTD section for output handling
     212          112 :          dispersion_env%dftd_section => pp_section
     213         5324 :       ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
     214           46 :          NULLIFY (nl_section)
     215           46 :          nl_section => section_vals_get_subs_vals(vdw_section, "NON_LOCAL")
     216           46 :          CALL section_vals_val_get(nl_section, "VERBOSE_OUTPUT", l_val=dispersion_env%verbose)
     217              :          CALL section_vals_val_get(nl_section, "KERNEL_FILE_NAME", &
     218           46 :                                    c_val=dispersion_env%kernel_file_name)
     219           46 :          CALL section_vals_val_get(nl_section, "TYPE", i_val=dispersion_env%nl_type)
     220           46 :          CALL section_vals_val_get(nl_section, "CUTOFF", r_val=dispersion_env%pw_cutoff)
     221           46 :          CALL section_vals_val_get(nl_section, "PARAMETERS", r_vals=params)
     222           46 :          CALL section_vals_val_get(nl_section, "SCALE", r_val=dispersion_env%scale_rvv10)
     223           46 :          dispersion_env%b_value = params(1)
     224           46 :          dispersion_env%c_value = params(2)
     225              :       END IF
     226         5436 :    END SUBROUTINE qs_dispersion_env_set
     227              : 
     228              : ! **************************************************************************************************
     229              : !> \brief ...
     230              : !> \param qs_env ...
     231              : !> \param dispersion_env ...
     232              : !> \param ounit ...
     233              : ! **************************************************************************************************
     234         6360 :    SUBROUTINE qs_write_dispersion(qs_env, dispersion_env, ounit)
     235              :       TYPE(qs_environment_type), POINTER                 :: qs_env
     236              :       TYPE(qs_dispersion_type), POINTER                  :: dispersion_env
     237              :       INTEGER, INTENT(in), OPTIONAL                      :: ounit
     238              : 
     239              :       CHARACTER(LEN=2)                                   :: symbol
     240              :       INTEGER                                            :: i, ikind, nkind, output_unit
     241         6360 :       TYPE(atomic_kind_type), DIMENSION(:), POINTER      :: atomic_kind_set
     242              :       TYPE(cp_logger_type), POINTER                      :: logger
     243              :       TYPE(qs_atom_dispersion_type), POINTER             :: disp
     244         6360 :       TYPE(qs_kind_type), DIMENSION(:), POINTER          :: qs_kind_set
     245              :       TYPE(section_vals_type), POINTER                   :: dft_section
     246              : 
     247         6360 :       IF (PRESENT(ounit)) THEN
     248            0 :          output_unit = ounit
     249              :       ELSE
     250         6360 :          NULLIFY (logger)
     251         6360 :          logger => cp_get_default_logger()
     252              : 
     253         6360 :          dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
     254              :          output_unit = cp_print_key_unit_nr(logger, dft_section, &
     255         6360 :                                             "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
     256              :       END IF
     257              : 
     258         6360 :       IF (output_unit > 0) THEN
     259              :          ! vdW type specific output
     260         1430 :          IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
     261           67 :             WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T67,'Pair Potential')")
     262              :             ! Pair potentials
     263           67 :             IF (dispersion_env%pp_type == vdw_pairpot_dftd2) THEN
     264            8 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'DFT-D2')")
     265            8 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Potential Form: S. Grimme, JCC 27: 1787 (2006)')")
     266            8 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
     267            8 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Scaling Factor:',T73,F8.4)") dispersion_env%scaling
     268            8 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Exp Prefactor for Damping:',T73,F8.1)") dispersion_env%exp_pre
     269            8 :                CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set)
     270            8 :                nkind = SIZE(atomic_kind_set)
     271           19 :                DO ikind = 1, nkind
     272           11 :                   CALL get_atomic_kind(atomic_kind_set(ikind), element_symbol=symbol)
     273           11 :                   CALL get_qs_kind(qs_kind_set(ikind), dispersion=disp)
     274           19 :                   IF (disp%defined) THEN
     275              :                      WRITE (output_unit, fmt="(' vdW PARAMETER| ',T18,'Atom=',A2, "// &
     276              :                             "T28,'C6[J*nm^6*mol^-1]=',F8.4,T63,'r(vdW)[A]=',F8.4)") &
     277           11 :                         symbol, disp%c6/(1000._dp*bohr**6/kjmol), disp%vdw_radii/bohr
     278              :                   ELSE
     279            0 :                      WRITE (output_unit, fmt="(' vdW PARAMETER| ',T20,'Atom=',A2,T70,'not defined')")
     280              :                   END IF
     281              :                END DO
     282           59 :             ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
     283            9 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D3 (Version 3.1)')")
     284            9 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Potential Form: S. Grimme et al, JCP 132: 154104 (2010)')")
     285            9 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Zero Damping')")
     286            9 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
     287            9 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s6 Scaling Factor:',T73,F8.4)") dispersion_env%s6
     288            9 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'sr6 Scaling Factor:',T73,F8.4)") dispersion_env%sr6
     289            9 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s8 Scaling Factor:',T73,F8.4)") dispersion_env%s8
     290            9 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff for CN calculation:',T69,E12.4)") dispersion_env%eps_cn
     291            9 :                IF (dispersion_env%nd3_exclude_pair > 0) THEN
     292            0 :                   DO i = 1, dispersion_env%nd3_exclude_pair
     293              :                      WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Excluded Pairs: ',T76,I2,' ',I2)") &
     294            0 :                         dispersion_env%d3_exclude_pair(i, :)
     295              :                   END DO
     296              :                END IF
     297           50 :             ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
     298           41 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D3 (Version 3.1)')")
     299           41 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Potential Form: S. Grimme et al, JCP 132: 154104 (2010)')")
     300           41 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)')")
     301           41 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
     302           41 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s6 Scaling Factor:',T73,F8.4)") dispersion_env%s6
     303           41 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'a1 Damping Factor:',T73,F8.4)") dispersion_env%a1
     304           41 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s8 Scaling Factor:',T73,F8.4)") dispersion_env%s8
     305           41 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'a2 Damping Factor:',T73,F8.4)") dispersion_env%a2
     306           41 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff for CN calculation:',T69,E12.4)") dispersion_env%eps_cn
     307           41 :                IF (dispersion_env%nd3_exclude_pair > 0) THEN
     308            0 :                   DO i = 1, dispersion_env%nd3_exclude_pair
     309              :                      WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Excluded Kind Pairs: ',T76,I2,' ',I2)") &
     310            0 :                         dispersion_env%d3_exclude_pair(i, :)
     311              :                   END DO
     312              :                END IF
     313            9 :             ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd4) THEN
     314            9 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D4(Version 3.6.0)')")
     315            9 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'see https://github.com/dftd4/dftd4')")
     316            9 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'E. Caldeweyher et al, PCCP 22: 8499 (2020)')")
     317            9 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'E. Caldeweyher et al, JCP 150: 154122 (2019)')")
     318            9 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'E. Caldeweyher et al, JCP 147: 034112 (2017)')")
     319              :             END IF
     320         1363 :          ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
     321           13 :             WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T61,'Non-local Functional')")
     322              :             WRITE (output_unit, &
     323           13 :                    fmt="(' vdW POTENTIAL| ','Implementation: G. Roman-Perez, J. Soler, PRL 103: 096102 (2009)')")
     324              :             WRITE (output_unit, &
     325           13 :                    fmt="(' vdW POTENTIAL| ',T38,' T. Thonhauser et al, PRB 76: 125112 (2007)')")
     326              :             WRITE (output_unit, &
     327           13 :                    fmt="(' vdW POTENTIAL| ',T22,' R. Sabatini et al, J.Phys:Condens Matter 24: 424209 (2012)')")
     328              :             WRITE (output_unit, &
     329           13 :                    fmt="(' vdW POTENTIAL| ',T16,' Based on QE implementation by Brian Kolb, Timo Thonhauser (2009)')")
     330           13 :             SELECT CASE (dispersion_env%nl_type)
     331              :             CASE DEFAULT
     332              :                ! unknown functional
     333            0 :                CPABORT("")
     334              :             CASE (vdw_nl_DRSLL)
     335              :                WRITE (output_unit, &
     336            8 :                       fmt="(' vdW POTENTIAL| ','DRSLL Functional:           M. Dion et al, PRL 92: 246401 (2004)')")
     337              :             CASE (vdw_nl_LMKLL)
     338              :                WRITE (output_unit, &
     339            3 :                       fmt="(' vdW POTENTIAL| ','LMKLL Functional:            K. Lee et al, PRB 82: 081101 (2010)')")
     340              :             CASE (vdw_nl_RVV10)
     341              :                WRITE (output_unit, &
     342           13 :                       fmt="(' vdW POTENTIAL| ','RVV10 Functional:    R. Sabatini et al, PRB 87: 041108(R) (2013)')")
     343              :             END SELECT
     344           13 :             IF (dispersion_env%verbose) THEN
     345              :                WRITE (output_unit, &
     346           12 :                       fmt="(' vdW POTENTIAL| ','         Carrying out vdW-DF run using the following parameters:')")
     347              :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ','Nqs =',I8,'        Nr_points =',I8,'       r_max =',F10.3)") &
     348           12 :                   dispersion_env%nqs, dispersion_env%nr_points, dispersion_env%r_max
     349           12 :                WRITE (output_unit, fmt="(' vdW POTENTIAL| ','q_mesh =')")
     350          252 :                WRITE (output_unit, fmt="(8X,4F18.8)") (dispersion_env%q_mesh(i), i=1, dispersion_env%nqs)
     351              :                WRITE (output_unit, &
     352              :                       fmt="(' vdW POTENTIAL| ','Density cutoff for convolution [a.u.]:',T71,F10.1)") &
     353           12 :                   dispersion_env%pw_cutoff
     354              :             END IF
     355              :          END IF
     356              :       END IF
     357         6360 :       IF (.NOT. PRESENT(ounit)) THEN
     358              :          CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
     359         6360 :                                            "PRINT%DFT_CONTROL_PARAMETERS")
     360              :       END IF
     361              : 
     362         6360 :    END SUBROUTINE qs_write_dispersion
     363              : 
     364              : ! **************************************************************************************************
     365              : !> \brief ...
     366              : !> \param scaling ...
     367              : !> \param vdw_section ...
     368              : ! **************************************************************************************************
     369            8 :    SUBROUTINE qs_scaling_dftd2(scaling, vdw_section)
     370              :       REAL(KIND=dp), INTENT(inout)                       :: scaling
     371              :       TYPE(section_vals_type), POINTER                   :: vdw_section
     372              : 
     373              :       CHARACTER(LEN=default_string_length)               :: functional
     374              : 
     375            8 :       CALL section_vals_val_get(vdw_section, "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", c_val=functional)
     376              : 
     377            8 :       SELECT CASE (TRIM(functional))
     378              :       CASE DEFAULT
     379              :          ! unknown functional
     380            0 :          CPABORT("No DFT-D2 s6 value available for this functional:"//TRIM(functional))
     381              :       CASE ("BLYP")
     382            2 :          scaling = 1.20_dp
     383              :       CASE ("B3LYP")
     384            0 :          scaling = 1.05_dp
     385              :       CASE ("TPSS")
     386            0 :          scaling = 1.00_dp
     387              :       CASE ("PBE")
     388            6 :          scaling = 0.75_dp
     389              :       CASE ("PBE0")
     390            0 :          scaling = 0.6_dp
     391              :       CASE ("B2PLYP")
     392            0 :          scaling = 0.55_dp
     393              :       CASE ("BP86")
     394            0 :          scaling = 1.05_dp
     395              :       CASE ("B97")
     396            8 :          scaling = 1.25_dp
     397              :       END SELECT
     398              : 
     399            8 :    END SUBROUTINE qs_scaling_dftd2
     400              : 
     401              : ! **************************************************************************************************
     402              : !> \brief ...
     403              : !> \param s6 ...
     404              : !> \param sr6 ...
     405              : !> \param s8 ...
     406              : !> \param vdw_section ...
     407              : ! **************************************************************************************************
     408           40 :    SUBROUTINE qs_scaling_dftd3(s6, sr6, s8, vdw_section)
     409              : 
     410              :       REAL(KIND=dp), INTENT(inout)                       :: s6, sr6, s8
     411              :       TYPE(section_vals_type), POINTER                   :: vdw_section
     412              : 
     413              :       CHARACTER(LEN=default_string_length)               :: functional
     414              : 
     415           40 :       CALL section_vals_val_get(vdw_section, "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", c_val=functional)
     416           40 :       CALL uppercase(functional)
     417              :       ! values for different functionals from:
     418              :       ! https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3
     419              :       ! L. Goerigk et al. PCCP 2017, 32147-32744, SI
     420           40 :       SELECT CASE (TRIM(functional))
     421              :       CASE DEFAULT
     422              :          ! unknown functional
     423            0 :          CPABORT("No DFT-D3 values available for this functional:"//TRIM(functional))
     424              :       CASE ("B1B95")
     425            0 :          s6 = 1.000_dp
     426            0 :          sr6 = 1.613_dp
     427            0 :          s8 = 1.868_dp
     428              :       CASE ("B2GPPLYP")
     429              :          ! L. Goerigk and S. Grimme
     430              :          ! J. Chem. Theory Comput. 2011, 7, 291-309; doi:10.1021/ct100466k
     431            0 :          s6 = 0.56_dp
     432            0 :          sr6 = 1.586_dp
     433            0 :          s8 = 0.760_dp
     434              :       CASE ("B2PLYP")
     435              :          ! L. Goerigk and S. Grimme
     436              :          ! J. Chem. Theory Comput. 2011, 7, 291-309; doi:10.1021/ct100466k
     437            2 :          s6 = 0.64_dp
     438            2 :          sr6 = 1.427_dp
     439            2 :          s8 = 1.022_dp
     440              :       CASE ("DSD-BLYP")
     441              :          ! L. Goerigk and S. Grimme
     442              :          ! J. Chem. Theory Comput. 2011, 7, 291-309; doi:10.1021/ct100466k
     443            0 :          s6 = 0.50_dp
     444            0 :          sr6 = 1.569_dp
     445            0 :          s8 = 0.705_dp
     446              :       CASE ("B3LYP")
     447              :          ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
     448              :          ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
     449            0 :          s6 = 1.000_dp
     450            0 :          sr6 = 1.261_dp
     451            0 :          s8 = 1.703_dp
     452              :       CASE ("B97-D")
     453              :          ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
     454              :          ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
     455            0 :          s6 = 1.000_dp
     456            0 :          sr6 = 0.892_dp
     457            0 :          s8 = 0.909_dp
     458              :       CASE ("BHLYP")
     459            0 :          s6 = 1.000_dp
     460            0 :          sr6 = 1.370_dp
     461            0 :          s8 = 1.442_dp
     462              :       CASE ("BLYP")
     463              :          ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
     464              :          ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
     465            0 :          s6 = 1.000_dp
     466            0 :          sr6 = 1.094_dp
     467            0 :          s8 = 1.682_dp
     468              :       CASE ("BP86")
     469              :          ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
     470              :          ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
     471            0 :          s6 = 1.000_dp
     472            0 :          sr6 = 1.139_dp
     473            0 :          s8 = 1.683_dp
     474              :       CASE ("BPBE")
     475            0 :          s6 = 1.000_dp
     476            0 :          sr6 = 1.087_dp
     477            0 :          s8 = 2.033_dp
     478              :       CASE ("MPWLYP")
     479            0 :          s6 = 1.000_dp
     480            0 :          sr6 = 1.239_dp
     481            0 :          s8 = 1.098_dp
     482              :       CASE ("PBE")
     483              :          ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
     484              :          ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
     485           38 :          s6 = 1.000_dp
     486           38 :          sr6 = 1.217_dp
     487           38 :          s8 = 0.722_dp
     488              :       CASE ("PBEHPBE")
     489            0 :          s6 = 1.000_dp
     490            0 :          sr6 = 1.5703_dp
     491            0 :          s8 = 1.4010_dp
     492              :       CASE ("PBE0")
     493              :          ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
     494              :          ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
     495            0 :          s6 = 1.000_dp
     496            0 :          sr6 = 1.287_dp
     497            0 :          s8 = 0.928_dp
     498              :       CASE ("PW6B95")
     499              :          ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
     500              :          ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
     501            0 :          s6 = 1.000_dp
     502            0 :          sr6 = 1.532_dp
     503            0 :          s8 = 0.862_dp
     504              :       CASE ("PWB6K")
     505            0 :          s6 = 1.000_dp
     506            0 :          sr6 = 1.660_dp
     507            0 :          s8 = 0.550_dp
     508              :       CASE ("REVPBE")
     509              :          ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
     510              :          ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
     511            0 :          s6 = 1.000_dp
     512            0 :          sr6 = 0.923_dp
     513            0 :          s8 = 1.010_dp
     514              :       CASE ("RPBE")
     515            0 :          s6 = 1.000_dp
     516            0 :          sr6 = 0.872_dp
     517            0 :          s8 = 0.514_dp
     518              :       CASE ("TPSS")
     519              :          ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
     520              :          ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
     521            0 :          s6 = 1.000_dp
     522            0 :          sr6 = 1.166_dp
     523            0 :          s8 = 1.105_dp
     524              :       CASE ("TPSS0")
     525              :          ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
     526              :          ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
     527            0 :          s6 = 1.000_dp
     528            0 :          sr6 = 1.252_dp
     529            0 :          s8 = 1.242_dp
     530              :       CASE ("TPSSH")
     531            0 :          s6 = 1.000_dp
     532            0 :          sr6 = 1.223_dp
     533            0 :          s8 = 1.219_dp
     534              :       CASE ("B1LYP")
     535            0 :          s6 = 1.000_dp
     536            0 :          sr6 = 1.3725_dp
     537            0 :          s8 = 1.9467_dp
     538              :       CASE ("B1P86")
     539            0 :          s6 = 1.000_dp
     540            0 :          sr6 = 1.1815_dp
     541            0 :          s8 = 1.1209_dp
     542              :       CASE ("B3P86")
     543            0 :          s6 = 1.000_dp
     544            0 :          sr6 = 1.1897_dp
     545            0 :          s8 = 1.1961_dp
     546              :       CASE ("B3PW91")
     547            0 :          s6 = 1.000_dp
     548            0 :          sr6 = 1.176_dp
     549            0 :          s8 = 1.775_dp
     550              :       CASE ("BMK")
     551            0 :          s6 = 1.000_dp
     552            0 :          sr6 = 1.931_dp
     553            0 :          s8 = 2.168_dp
     554              :       CASE ("CAMB3LYP")
     555            0 :          s6 = 1.000_dp
     556            0 :          sr6 = 1.378_dp
     557            0 :          s8 = 1.217_dp
     558              :       CASE ("LCWPBE")
     559            0 :          s6 = 1.000_dp
     560            0 :          sr6 = 1.355_dp
     561            0 :          s8 = 1.279_dp
     562              :       CASE ("M052X")
     563            0 :          s6 = 1.000_dp
     564            0 :          sr6 = 1.417_dp
     565            0 :          s8 = 0.000_dp
     566              :       CASE ("M05")
     567            0 :          s6 = 1.000_dp
     568            0 :          sr6 = 1.373_dp
     569            0 :          s8 = 0.595_dp
     570              :       CASE ("M062X")
     571            0 :          s6 = 1.000_dp
     572            0 :          sr6 = 1.619_dp
     573            0 :          s8 = 0.000_dp
     574              :       CASE ("M06HF")
     575            0 :          s6 = 1.000_dp
     576            0 :          sr6 = 1.446_dp
     577            0 :          s8 = 0.000_dp
     578              :       CASE ("M06L")
     579            0 :          s6 = 1.000_dp
     580            0 :          sr6 = 1.581_dp
     581            0 :          s8 = 0.000_dp
     582              :       CASE ("M06N")
     583            0 :          s6 = 1.000_dp
     584            0 :          sr6 = 1.325_dp
     585            0 :          s8 = 0.000_dp
     586              :       CASE ("HCTH120")
     587            0 :          s6 = 1.000_dp
     588            0 :          sr6 = 1.221_dp
     589            0 :          s8 = 1.206_dp
     590              :       CASE ("HCTH407")
     591            0 :          s6 = 1.000_dp
     592            0 :          sr6 = 4.0426_dp
     593            0 :          s8 = 2.7694_dp
     594              :       CASE ("MPW2PLYP")
     595            0 :          s6 = 1.000_dp
     596            0 :          sr6 = 1.5527_dp
     597            0 :          s8 = 0.7529_dp
     598              :       CASE ("PKZB")
     599            0 :          s6 = 1.000_dp
     600            0 :          sr6 = 0.6327_dp
     601            0 :          s8 = 0.000_dp
     602              :       CASE ("PTPSS")
     603            0 :          s6 = 0.750_dp
     604            0 :          sr6 = 1.541_dp
     605            0 :          s8 = 0.879_dp
     606              :       CASE ("PWPB95")
     607            0 :          s6 = 0.820_dp
     608            0 :          sr6 = 1.557_dp
     609            0 :          s8 = 0.705_dp
     610              :       CASE ("OLYP")
     611            0 :          s6 = 1.000_dp
     612            0 :          sr6 = 0.806_dp
     613            0 :          s8 = 1.764_dp
     614              :       CASE ("OPBE")
     615            0 :          s6 = 1.000_dp
     616            0 :          sr6 = 0.837_dp
     617            0 :          s8 = 2.055_dp
     618              :       CASE ("OTPSS")
     619            0 :          s6 = 1.000_dp
     620            0 :          sr6 = 1.128_dp
     621            0 :          s8 = 1.494_dp
     622              :       CASE ("PBE1KCIS")
     623            0 :          s6 = 1.000_dp
     624            0 :          sr6 = 3.6355_dp
     625            0 :          s8 = 1.7934_dp
     626              :       CASE ("PBE38")
     627            0 :          s6 = 1.000_dp
     628            0 :          sr6 = 1.333_dp
     629            0 :          s8 = 0.998_dp
     630              :       CASE ("PBEH1PBE")
     631            0 :          s6 = 1.000_dp
     632            0 :          sr6 = 1.3719_dp
     633            0 :          s8 = 1.0430_dp
     634              :       CASE ("PBESOL")
     635            0 :          s6 = 1.000_dp
     636            0 :          sr6 = 1.345_dp
     637            0 :          s8 = 0.612_dp
     638              :       CASE ("REVSSB")
     639            0 :          s6 = 1.000_dp
     640            0 :          sr6 = 1.221_dp
     641            0 :          s8 = 0.560_dp
     642              :       CASE ("REVTPSS")
     643            0 :          s6 = 1.000_dp
     644            0 :          sr6 = 1.3491_dp
     645            0 :          s8 = 1.3666_dp
     646              :       CASE ("SSB")
     647            0 :          s6 = 1.000_dp
     648            0 :          sr6 = 1.215_dp
     649            0 :          s8 = 0.663_dp
     650              :       CASE ("B97-1")
     651            0 :          s6 = 1.000_dp
     652            0 :          sr6 = 3.7924_dp
     653            0 :          s8 = 1.6418_dp
     654              :       CASE ("B97-2")
     655            0 :          s6 = 1.000_dp
     656            0 :          sr6 = 1.7066_dp
     657            0 :          s8 = 2.4661_dp
     658              :       CASE ("B98")
     659            0 :          s6 = 1.000_dp
     660            0 :          sr6 = 2.6895_dp
     661            0 :          s8 = 1.9078_dp
     662              :       CASE ("BOP")
     663            0 :          s6 = 1.000_dp
     664            0 :          sr6 = 0.929_dp
     665            0 :          s8 = 1.975_dp
     666              :       CASE ("HISS")
     667            0 :          s6 = 1.000_dp
     668            0 :          sr6 = 1.3338_dp
     669            0 :          s8 = 0.7615_dp
     670              :       CASE ("HSE03")
     671            0 :          s6 = 1.000_dp
     672            0 :          sr6 = 1.3944_dp
     673            0 :          s8 = 1.0156_dp
     674              :       CASE ("HSE06")
     675            0 :          s6 = 1.000_dp
     676            0 :          sr6 = 1.129_dp
     677            0 :          s8 = 0.109_dp
     678              :       CASE ("M08HX")
     679            0 :          s6 = 1.000_dp
     680            0 :          sr6 = 1.6247_dp
     681            0 :          s8 = 0.000_dp
     682              :       CASE ("MN15L")
     683            0 :          s6 = 1.000_dp
     684            0 :          sr6 = 3.3388_dp
     685            0 :          s8 = 0.000_dp
     686              :       CASE ("MPWPW91")
     687            0 :          s6 = 1.0000_dp
     688            0 :          sr6 = 1.3725_dp
     689            0 :          s8 = 1.9467_dp
     690              :       CASE ("MPW1B95")
     691            0 :          s6 = 1.000_dp
     692            0 :          sr6 = 1.605_dp
     693            0 :          s8 = 1.118_dp
     694              :       CASE ("MPW1KCIS")
     695            0 :          s6 = 1.000_dp
     696            0 :          sr6 = 1.7231_dp
     697            0 :          s8 = 2.2917_dp
     698              :       CASE ("MPW1LYP")
     699            0 :          s6 = 1.000_dp
     700            0 :          sr6 = 2.0512_dp
     701            0 :          s8 = 1.9529_dp
     702              :       CASE ("MPW1PW91")
     703            0 :          s6 = 1.000_dp
     704            0 :          sr6 = 1.2892_dp
     705            0 :          s8 = 1.4758_dp
     706              :       CASE ("MPWB1K")
     707            0 :          s6 = 1.000_dp
     708            0 :          sr6 = 1.671_dp
     709            0 :          s8 = 1.061_dp
     710              :       CASE ("MPWKCIS1K")
     711            0 :          s6 = 1.000_dp
     712            0 :          sr6 = 1.4853_dp
     713            0 :          s8 = 1.7553_dp
     714              :       CASE ("O3LYP")
     715            0 :          s6 = 1.000_dp
     716            0 :          sr6 = 1.4060_dp
     717            0 :          s8 = 1.8058_dp
     718              :       CASE ("PW1PW")
     719            0 :          s6 = 1.000_dp
     720            0 :          sr6 = 1.4968_dp
     721            0 :          s8 = 1.1786_dp
     722              :       CASE ("PW91P86")
     723            0 :          s6 = 1.0000_dp
     724            0 :          sr6 = 2.1040_dp
     725            0 :          s8 = 0.8747_dp
     726              :       CASE ("REVPBE0")
     727            0 :          s6 = 1.000_dp
     728            0 :          sr6 = 0.949_dp
     729            0 :          s8 = 0.792_dp
     730              :       CASE ("REVPBE38")
     731            0 :          s6 = 1.000_dp
     732            0 :          sr6 = 1.021_dp
     733            0 :          s8 = 0.862_dp
     734              :       CASE ("REVTPSSh")
     735            0 :          s6 = 1.000_dp
     736            0 :          sr6 = 1.3224_dp
     737            0 :          s8 = 1.2504_dp
     738              :       CASE ("REVTPSS0")
     739            0 :          s6 = 1.000_dp
     740            0 :          sr6 = 1.2881_dp
     741            0 :          s8 = 1.0649_dp
     742              :       CASE ("TPSS1KCIS")
     743            0 :          s6 = 1.000_dp
     744            0 :          sr6 = 1.7729_dp
     745            0 :          s8 = 2.0902_dp
     746              :       CASE ("THCTHHYB")
     747            0 :          s6 = 1.000_dp
     748            0 :          sr6 = 1.5001_dp
     749            0 :          s8 = 1.6302_dp
     750              :       CASE ("RPW86PBE")
     751            0 :          s6 = 1.000_dp
     752            0 :          sr6 = 1.224_dp
     753            0 :          s8 = 0.901_dp
     754              :       CASE ("SCAN")
     755            0 :          s6 = 1.000_dp
     756            0 :          sr6 = 1.324_dp
     757            0 :          s8 = 0.000_dp
     758              :       CASE ("THCTH")
     759            0 :          s6 = 1.000_dp
     760            0 :          sr6 = 0.932_dp
     761            0 :          s8 = 0.5662_dp
     762              :       CASE ("XLYP")
     763            0 :          s6 = 1.0000_dp
     764            0 :          sr6 = 0.9384_dp
     765            0 :          s8 = 0.7447_dp
     766              :       CASE ("X3LYP")
     767            0 :          s6 = 1.000_dp
     768            0 :          sr6 = 1.0000_dp
     769           40 :          s8 = 0.2990_dp
     770              :       END SELECT
     771              : 
     772           40 :    END SUBROUTINE qs_scaling_dftd3
     773              : 
     774              : ! **************************************************************************************************
     775              : !> \brief ...
     776              : !> \param s6 ...
     777              : !> \param a1 ...
     778              : !> \param s8 ...
     779              : !> \param a2 ...
     780              : !> \param vdw_section ...
     781              : ! **************************************************************************************************
     782           16 :    SUBROUTINE qs_scaling_dftd3bj(s6, a1, s8, a2, vdw_section)
     783              :       REAL(KIND=dp), INTENT(inout)                       :: s6, a1, s8, a2
     784              :       TYPE(section_vals_type), POINTER                   :: vdw_section
     785              : 
     786              :       CHARACTER(LEN=default_string_length)               :: functional
     787              : 
     788           16 :       CALL section_vals_val_get(vdw_section, "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", c_val=functional)
     789              : 
     790              :       ! values for different functionals from:
     791              :       ! http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionalsbj.html
     792              :       ! L. Goerigk et al. PCCP 2017, 32147-32744, SI
     793           16 :       SELECT CASE (TRIM(functional))
     794              :       CASE DEFAULT
     795              :          ! unknown functional
     796            0 :          CPABORT("No DFT-D3(BJ) values available for this functional:"//TRIM(functional))
     797              :       CASE ("B1B95")
     798            0 :          s6 = 1.0000_dp
     799            0 :          a1 = 0.2092_dp
     800            0 :          s8 = 1.4507_dp
     801            0 :          a2 = 5.5545_dp
     802              :       CASE ("B2GPPLYP")
     803            0 :          s6 = 0.5600_dp
     804            0 :          a1 = 0.0000_dp
     805            0 :          s8 = 0.2597_dp
     806            0 :          a2 = 6.3332_dp
     807              :       CASE ("B3PW91")
     808            0 :          s6 = 1.0000_dp
     809            0 :          a1 = 0.4312_dp
     810            0 :          s8 = 2.8524_dp
     811            0 :          a2 = 4.4693_dp
     812              :       CASE ("BHLYP")
     813            0 :          s6 = 1.0000_dp
     814            0 :          a1 = 0.2793_dp
     815            0 :          s8 = 1.0354_dp
     816            0 :          a2 = 4.9615_dp
     817              :       CASE ("BMK")
     818            0 :          s6 = 1.0000_dp
     819            0 :          a1 = 0.1940_dp
     820            0 :          s8 = 2.0860_dp
     821            0 :          a2 = 5.9197_dp
     822              :       CASE ("BOP")
     823            0 :          s6 = 1.0000_dp
     824            0 :          a1 = 0.4870_dp
     825            0 :          s8 = 3.2950_dp
     826            0 :          a2 = 3.5043_dp
     827              :       CASE ("BPBE")
     828            0 :          s6 = 1.0000_dp
     829            0 :          a1 = 0.4567_dp
     830            0 :          s8 = 4.0728_dp
     831            0 :          a2 = 4.3908_dp
     832              :       CASE ("B97-3c")
     833            4 :          s6 = 1.0000_dp
     834            4 :          a1 = 0.3700_dp
     835            4 :          s8 = 1.5000_dp
     836            4 :          a2 = 4.1000_dp
     837              :       CASE ("CAMB3LYP")
     838            0 :          s6 = 1.0000_dp
     839            0 :          a1 = 0.3708_dp
     840            0 :          s8 = 2.0674_dp
     841            0 :          a2 = 5.4743_dp
     842              :       CASE ("DSDBLYP")
     843            0 :          s6 = 0.5000_dp
     844            0 :          a1 = 0.0000_dp
     845            0 :          s8 = 0.2130_dp
     846            0 :          a2 = 6.0519_dp
     847              :       CASE ("DSDPBEP86")
     848            0 :          s6 = 0.4180_dp
     849            0 :          a1 = 0.0000_dp
     850            0 :          s8 = 0.0000_dp
     851            0 :          a2 = 5.6500_dp
     852              :       CASE ("DSDPBEB95")
     853            0 :          s6 = 0.6100_dp
     854            0 :          a1 = 0.0000_dp
     855            0 :          s8 = 0.0000_dp
     856            0 :          a2 = 6.2000_dp
     857              :       CASE ("LCWPBE")
     858            0 :          s6 = 1.0000_dp
     859            0 :          a1 = 0.3919_dp
     860            0 :          s8 = 1.8541_dp
     861            0 :          a2 = 5.0897_dp
     862              :       CASE ("LCWhPBE")
     863            0 :          s6 = 1.0000_dp
     864            0 :          a1 = 0.2746_dp
     865            0 :          s8 = 1.1908_dp
     866            0 :          a2 = 5.3157_dp
     867              :       CASE ("MPW1B95")
     868            0 :          s6 = 1.0000_dp
     869            0 :          a1 = 0.1955_dp
     870            0 :          s8 = 1.0508_dp
     871            0 :          a2 = 6.4177_dp
     872              :       CASE ("MPW2PLYP")
     873            0 :          s6 = 0.6600_dp
     874            0 :          a1 = 0.4105_dp
     875            0 :          s8 = 0.6223_dp
     876            0 :          a2 = 5.0136_dp
     877              :       CASE ("MPWB1K")
     878            0 :          s6 = 1.0000_dp
     879            0 :          a1 = 0.1474_dp
     880            0 :          s8 = 0.9499_dp
     881            0 :          a2 = 6.6223_dp
     882              :       CASE ("MPWLYP")
     883            0 :          s6 = 1.0000_dp
     884            0 :          a1 = 0.4831_dp
     885            0 :          s8 = 2.0077_dp
     886            0 :          a2 = 4.5323_dp
     887              :       CASE ("OLYP")
     888            0 :          s6 = 1.0000_dp
     889            0 :          a1 = 0.5299_dp
     890            0 :          s8 = 2.6205_dp
     891            0 :          a2 = 2.8065_dp
     892              :       CASE ("OPBE")
     893            0 :          s6 = 1.0000_dp
     894            0 :          a1 = 0.5512_dp
     895            0 :          s8 = 3.3816_dp
     896            0 :          a2 = 2.9444_dp
     897              :       CASE ("OTPSS")
     898            0 :          s6 = 1.0000_dp
     899            0 :          a1 = 0.4634_dp
     900            0 :          s8 = 2.7495_dp
     901            0 :          a2 = 4.3153_dp
     902              :       CASE ("PBE38")
     903            0 :          s6 = 1.0000_dp
     904            0 :          a1 = 0.3995_dp
     905            0 :          s8 = 1.4623_dp
     906            0 :          a2 = 5.1405_dp
     907              :       CASE ("PBEsol")
     908            0 :          s6 = 1.0000_dp
     909            0 :          a1 = 0.4466_dp
     910            0 :          s8 = 2.9491_dp
     911            0 :          a2 = 6.1742_dp
     912              :       CASE ("PTPSS")
     913            0 :          s6 = 0.7500_dp
     914            0 :          a1 = 0.0000_dp
     915            0 :          s8 = 0.2804_dp
     916            0 :          a2 = 6.5745_dp
     917              :       CASE ("PWB6K")
     918            0 :          s6 = 1.0000_dp
     919            0 :          a1 = 0.1805_dp
     920            0 :          s8 = 0.9383_dp
     921            0 :          a2 = 7.7627_dp
     922              :       CASE ("revSSB")
     923            0 :          s6 = 1.0000_dp
     924            0 :          a1 = 0.4720_dp
     925            0 :          s8 = 0.4389_dp
     926            0 :          a2 = 4.0986_dp
     927              :       CASE ("SSB")
     928            0 :          s6 = 1.0000_dp
     929            0 :          a1 = -0.0952_dp
     930            0 :          s8 = -0.1744_dp
     931            0 :          a2 = 5.2170_dp
     932              :       CASE ("TPSSh")
     933            0 :          s6 = 1.0000_dp
     934            0 :          a1 = 0.4529_dp
     935            0 :          s8 = 2.2382_dp
     936            0 :          a2 = 4.6550_dp
     937              :       CASE ("HCTH120")
     938            0 :          s6 = 1.0000_dp
     939            0 :          a1 = 0.3563_dp
     940            0 :          s8 = 1.0821_dp
     941            0 :          a2 = 4.3359_dp
     942              :       CASE ("B2PLYP")
     943            0 :          s6 = 0.6400_dp
     944            0 :          a1 = 0.3065_dp
     945            0 :          s8 = 0.9147_dp
     946            0 :          a2 = 5.0570_dp
     947              :       CASE ("B1LYP")
     948            0 :          s6 = 1.0000_dp
     949            0 :          a1 = 0.1986_dp
     950            0 :          s8 = 2.1167_dp
     951            0 :          a2 = 5.3875_dp
     952              :       CASE ("B1P86")
     953            0 :          s6 = 1.0000_dp
     954            0 :          a1 = 0.4724_dp
     955            0 :          s8 = 3.5681_dp
     956            0 :          a2 = 4.9858_dp
     957              :       CASE ("B3LYP")
     958            0 :          s6 = 1.0000_dp
     959            0 :          a1 = 0.3981_dp
     960            0 :          s8 = 1.9889_dp
     961            0 :          a2 = 4.4211_dp
     962              :       CASE ("B3P86")
     963            0 :          s6 = 1.0000_dp
     964            0 :          a1 = 0.4601_dp
     965            0 :          s8 = 3.3211_dp
     966            0 :          a2 = 4.9294_dp
     967              :       CASE ("B97-1")
     968            0 :          s6 = 1.0000_dp
     969            0 :          a1 = 0.0000_dp
     970            0 :          s8 = 0.4814_dp
     971            0 :          a2 = 6.2279_dp
     972              :       CASE ("B97-2")
     973            0 :          s6 = 1.0000_dp
     974            0 :          a1 = 0.0000_dp
     975            0 :          s8 = 0.9448_dp
     976            0 :          a2 = 5.4603_dp
     977              :       CASE ("B97-D")
     978            0 :          s6 = 1.0000_dp
     979            0 :          a1 = 0.5545_dp
     980            0 :          s8 = 2.2609_dp
     981            0 :          a2 = 3.2297_dp
     982              :       CASE ("B98")
     983            0 :          s6 = 1.0000_dp
     984            0 :          a1 = 0.0000_dp
     985            0 :          s8 = 0.7086_dp
     986            0 :          a2 = 6.0672_dp
     987              :       CASE ("BLYP")
     988            2 :          s6 = 1.0000_dp
     989            2 :          a1 = 0.4298_dp
     990            2 :          s8 = 2.6996_dp
     991            2 :          a2 = 4.2359_dp
     992              :       CASE ("BP86")
     993            0 :          s6 = 1.0000_dp
     994            0 :          a1 = 0.3946_dp
     995            0 :          s8 = 3.2822_dp
     996            0 :          a2 = 4.8516_dp
     997              :       CASE ("DSD-BLYP")
     998            0 :          s6 = 0.5000_dp
     999            0 :          a1 = 0.0000_dp
    1000            0 :          s8 = 0.2130_dp
    1001            0 :          a2 = 6.0519_dp
    1002              :       CASE ("HCTH407")
    1003            0 :          s6 = 1.0000_dp
    1004            0 :          a1 = 0.0000_dp
    1005            0 :          s8 = 0.6490_dp
    1006            0 :          a2 = 4.8162_dp
    1007              :       CASE ("HISS")
    1008            0 :          s6 = 1.0000_dp
    1009            0 :          a1 = 0.0000_dp
    1010            0 :          s8 = 1.6112_dp
    1011            0 :          a2 = 7.3539_dp
    1012              :       CASE ("HSE03")
    1013            0 :          s6 = 1.0000_dp
    1014            0 :          a1 = 0.0000_dp
    1015            0 :          s8 = 1.1243_dp
    1016            0 :          a2 = 6.8889_dp
    1017              :       CASE ("HSE06")
    1018            0 :          s6 = 1.0000_dp
    1019            0 :          a1 = 0.3830_dp
    1020            0 :          s8 = 2.3100_dp
    1021            0 :          a2 = 5.6850_dp
    1022              :       CASE ("M11")
    1023            0 :          s6 = 1.0000_dp
    1024            0 :          a1 = 0.0000_dp
    1025            0 :          s8 = 2.8112_dp
    1026            0 :          a2 = 10.1389_dp
    1027              :       CASE ("MN12SX")
    1028            0 :          s6 = 1.0000_dp
    1029            0 :          a1 = 0.0983_dp
    1030            0 :          s8 = 1.1674_dp
    1031            0 :          a2 = 8.0259_dp
    1032              :       CASE ("MN15")
    1033            0 :          s6 = 1.0000_dp
    1034            0 :          a1 = 2.0971_dp
    1035            0 :          s8 = 0.7862_dp
    1036            0 :          a2 = 7.5923_dp
    1037              :       CASE ("mPWPW91")
    1038            0 :          s6 = 1.0000_dp
    1039            0 :          a1 = 0.3168_dp
    1040            0 :          s8 = 1.7974_dp
    1041            0 :          a2 = 4.7732_dp
    1042              :       CASE ("MPW1PW91")
    1043            0 :          s6 = 1.0000_dp
    1044            0 :          a1 = 0.3342_dp
    1045            0 :          s8 = 1.8744_dp
    1046            0 :          a2 = 4.9819_dp
    1047              :       CASE ("MPW1KCIS")
    1048            0 :          s6 = 1.0000_dp
    1049            0 :          a1 = 0.0576_dp
    1050            0 :          s8 = 1.0893_dp
    1051            0 :          a2 = 5.5314_dp
    1052              :       CASE ("MPWKCIS1K")
    1053            0 :          s6 = 1.0000_dp
    1054            0 :          a1 = 0.0855_dp
    1055            0 :          s8 = 1.2875_dp
    1056            0 :          a2 = 5.8961_dp
    1057              :       CASE ("N12SX")
    1058            0 :          s6 = 1.0000_dp
    1059            0 :          a1 = 0.3283_dp
    1060            0 :          s8 = 2.4900_dp
    1061            0 :          a2 = 5.7898_dp
    1062              :       CASE ("O3LYP")
    1063            0 :          s6 = 1.0000_dp
    1064            0 :          a1 = 0.0963_dp
    1065            0 :          s8 = 1.8171_dp
    1066            0 :          a2 = 5.9940_dp
    1067              :       CASE ("PBE0")
    1068            0 :          s6 = 1.0000_dp
    1069            0 :          a1 = 0.4145_dp
    1070            0 :          s8 = 1.2177_dp
    1071            0 :          a2 = 4.8593_dp
    1072              :       CASE ("PBE")
    1073           10 :          s6 = 1.0000_dp
    1074           10 :          a1 = 0.4289_dp
    1075           10 :          s8 = 0.7875_dp
    1076           10 :          a2 = 4.4407_dp
    1077              :       CASE ("PBEhPBE")
    1078            0 :          s6 = 1.0000_dp
    1079            0 :          a1 = 0.0000_dp
    1080            0 :          s8 = 1.1152_dp
    1081            0 :          a2 = 6.7184_dp
    1082              :       CASE ("PBEh1PBE")
    1083            0 :          s6 = 1.0000_dp
    1084            0 :          a1 = 0.0000_dp
    1085            0 :          s8 = 1.4877_dp
    1086            0 :          a2 = 7.0385_dp
    1087              :       CASE ("PBE1KCIS")
    1088            0 :          s6 = 1.0000_dp
    1089            0 :          a1 = 0.0000_dp
    1090            0 :          s8 = 0.7688_dp
    1091            0 :          a2 = 6.2794_dp
    1092              :       CASE ("PW6B95")
    1093            0 :          s6 = 1.0000_dp
    1094            0 :          a1 = 0.2076_dp
    1095            0 :          s8 = 0.7257_dp
    1096            0 :          a2 = 6.3750_dp
    1097              :       CASE ("PWPB95")
    1098            0 :          s6 = 0.8200_dp
    1099            0 :          a1 = 0.0000_dp
    1100            0 :          s8 = 0.2904_dp
    1101            0 :          a2 = 7.3141_dp
    1102              :       CASE ("revPBE0")
    1103            0 :          s6 = 1.0000_dp
    1104            0 :          a1 = 0.4679_dp
    1105            0 :          s8 = 1.7588_dp
    1106            0 :          a2 = 3.7619_dp
    1107              :       CASE ("revPBE38")
    1108            0 :          s6 = 1.0000_dp
    1109            0 :          a1 = 0.4309_dp
    1110            0 :          s8 = 1.4760_dp
    1111            0 :          a2 = 3.9446_dp
    1112              :       CASE ("revPBE")
    1113            0 :          s6 = 1.0000_dp
    1114            0 :          a1 = 0.5238_dp
    1115            0 :          s8 = 2.3550_dp
    1116            0 :          a2 = 3.5016_dp
    1117              :       CASE ("revTPSS")
    1118            0 :          s6 = 1.0000_dp
    1119            0 :          a1 = 0.4426_dp
    1120            0 :          s8 = 1.4023_dp
    1121            0 :          a2 = 4.4723_dp
    1122              :       CASE ("revTPSS0")
    1123            0 :          s6 = 1.0000_dp
    1124            0 :          a1 = 0.2218_dp
    1125            0 :          s8 = 1.6151_dp
    1126            0 :          a2 = 5.7985_dp
    1127              :       CASE ("revTPSSh")
    1128            0 :          s6 = 1.0000_dp
    1129            0 :          a1 = 0.2660_dp
    1130            0 :          s8 = 1.4076_dp
    1131            0 :          a2 = 5.3761_dp
    1132              :       CASE ("RPBE")
    1133            0 :          s6 = 1.0000_dp
    1134            0 :          a1 = 0.1820_dp
    1135            0 :          s8 = 0.8318_dp
    1136            0 :          a2 = 4.0094_dp
    1137              :       CASE ("RPW86PBE")
    1138            0 :          s6 = 1.0000_dp
    1139            0 :          a1 = 0.4613_dp
    1140            0 :          s8 = 1.3845_dp
    1141            0 :          a2 = 4.5062_dp
    1142              :       CASE ("SCAN")
    1143            0 :          s6 = 1.0000_dp
    1144            0 :          a1 = 0.538_dp
    1145            0 :          s8 = 0.0000_dp
    1146            0 :          a2 = 5.420_dp
    1147              :       CASE ("SOGGA11X")
    1148            0 :          s6 = 1.0000_dp
    1149            0 :          a1 = 0.1330_dp
    1150            0 :          s8 = 1.1426_dp
    1151            0 :          a2 = 5.7381_dp
    1152              :       CASE ("TPSS0")
    1153            0 :          s6 = 1.0000_dp
    1154            0 :          a1 = 0.3768_dp
    1155            0 :          s8 = 1.2576_dp
    1156            0 :          a2 = 4.5865_dp
    1157              :       CASE ("TPSS1KCIS")
    1158            0 :          s6 = 1.0000_dp
    1159            0 :          a1 = 0.0000_dp
    1160            0 :          s8 = 1.0542_dp
    1161            0 :          a2 = 6.0201_dp
    1162              :       CASE ("TPSS")
    1163            0 :          s6 = 1.0000_dp
    1164            0 :          a1 = 0.4535_dp
    1165            0 :          s8 = 1.9435_dp
    1166            0 :          a2 = 4.4752_dp
    1167              :       CASE ("tHCTH")
    1168            0 :          s6 = 1.0000_dp
    1169            0 :          a1 = 0.0000_dp
    1170            0 :          s8 = 1.2626_dp
    1171            0 :          a2 = 5.6162_dp
    1172              :       CASE ("tHCTHhyb")
    1173            0 :          s6 = 1.0000_dp
    1174            0 :          a1 = 0.0000_dp
    1175            0 :          s8 = 0.9585_dp
    1176            0 :          a2 = 6.2303_dp
    1177              :       CASE ("XLYP")
    1178            0 :          s6 = 1.0000_dp
    1179            0 :          a1 = 0.0809_dp
    1180            0 :          s8 = 1.5669_dp
    1181            0 :          a2 = 5.3166_dp
    1182              :       CASE ("X3LYP")
    1183            0 :          s6 = 1.0000_dp
    1184            0 :          a1 = 0.2022_dp
    1185            0 :          s8 = 1.5744_dp
    1186           16 :          a2 = 5.4184_dp
    1187              :       END SELECT
    1188              : 
    1189           16 :    END SUBROUTINE qs_scaling_dftd3bj
    1190              : 
    1191              : ! **************************************************************************************************
    1192              : !> \brief ...
    1193              : !> \param cell ...
    1194              : !> \param ncell ...
    1195              : !> \return ...
    1196              : ! **************************************************************************************************
    1197      3498288 :    FUNCTION cellhash(cell, ncell) RESULT(hash)
    1198              :       INTEGER, DIMENSION(3), INTENT(IN)                  :: cell, ncell
    1199              :       INTEGER                                            :: hash
    1200              : 
    1201              :       INTEGER                                            :: ix, iy, iz, nx, ny, nz
    1202              : 
    1203     13993152 :       CPASSERT(ALL(ABS(cell) <= ncell))
    1204              : 
    1205      3498288 :       ix = cell(1)
    1206      3498288 :       IF (ix /= 0) THEN
    1207      2969392 :          ix = 2*ABS(ix) - (1 + SIGN(1, ix))/2
    1208              :       END IF
    1209      3498288 :       iy = cell(2)
    1210      3498288 :       IF (iy /= 0) THEN
    1211      2969404 :          iy = 2*ABS(iy) - (1 + SIGN(1, iy))/2
    1212              :       END IF
    1213      3498288 :       iz = cell(3)
    1214      3498288 :       IF (iz /= 0) THEN
    1215      2969404 :          iz = 2*ABS(iz) - (1 + SIGN(1, iz))/2
    1216              :       END IF
    1217              : 
    1218      3498288 :       nx = 2*ncell(1) + 1
    1219      3498288 :       ny = 2*ncell(2) + 1
    1220      3498288 :       nz = 2*ncell(3) + 1
    1221              : 
    1222      3498288 :       hash = ix*ny*nz + iy*nz + iz + 1
    1223              : 
    1224      3498288 :    END FUNCTION cellhash
    1225              : ! **************************************************************************************************
    1226              : 
    1227              : END MODULE qs_dispersion_utils
    1228              : 
        

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