Add D4 parameters for RSHs (dftd4#220)

Add: LC-wPBE, LC-wPBEh, CAM-QTP(01), wB97M-rev, wB97X-rev, wB97X-3c, r2SCAN-3c

app/05-r2scan3c.json

@@ -0,0 +1,4 @@
+{
+  "version":  "3.6.0",
+  "energy":    -9.8497530849906E-03
+}

app/06-r2scan3c-mod.json

@@ -0,0 +1,4 @@
+{
+  "version":  "3.6.0",
+  "energy":    -7.4859260608873E-03
+}

app/cli.f90

@@ -45,6 +45,7 @@ module dftd4_cli
       logical :: tmer = .true.
       logical :: properties = .false.
       logical :: mbdscale = .false.
+      logical :: zeta = .false.
       logical :: grad = .false.
       logical :: hessian = .false.
       character(len=:), allocatable :: grad_output
@@ -238,6 +239,7 @@ subroutine get_run_arguments(config, list, start, error)
          iarg = iarg + 1
          call get_argument_as_real(iarg, config%gc, error)
          if (allocated(error)) exit
+         config%zeta = .true.
       case("--wfactor")
          iarg = iarg + 1
          call get_argument_as_real(iarg, config%wf, error)

app/driver.f90

@@ -28,7 +28,8 @@ module dftd4_driver
    use dftd4_utils
    use dftd4_cli, only : cli_config, param_config, run_config
    use dftd4_help, only : header
-   use dftd4_param, only : functional_group, get_functionals
+   use dftd4_param, only : functional_group, get_functionals, &
+      get_functional_id, p_r2scan_3c
    implicit none
    private
 
@@ -68,14 +69,16 @@ subroutine run_main(config, error)
 
    type(structure_type) :: mol
    character(len=:), allocatable :: filename
+   character(len=:), allocatable :: functional
    class(damping_param), allocatable :: param
    type(d4_model) :: d4
    real(wp) :: charge
    real(wp), allocatable :: energy, gradient(:, :), sigma(:, :), hessian(:, :, :, :)
    real(wp), allocatable :: pair_disp2(:, :), pair_disp3(:, :)
    real(wp), allocatable :: cn(:), q(:), c6(:, :), alpha(:)
    real(wp), allocatable :: s9
-   integer :: stat, unit
+   real(wp) :: ga, gc
+   integer :: stat, unit, is, id
    logical :: exist
 
    if (config%verbosity > 1) then
@@ -116,12 +119,30 @@ subroutine run_main(config, error)
       call wrap_to_central_cell(mol%xyz, mol%lattice, mol%periodic)
    end if
 
+   ga = config%ga
+   gc = config%gc
    if (config%mbdscale) s9 = config%inp%s9
    if (config%rational) then
       if (config%has_param) then
          param = config%inp
       else
-         call get_rational_damping(config%method, param, s9)
+         is = index(config%method, '/')
+         if (is == 0) is = len_trim(config%method) + 1
+         functional = lowercase(config%method(:is-1))
+         id = get_functional_id(functional)
+
+         ! special case: r2SCAN-3c (modifies s9, ga, gc)
+         if (id == p_r2scan_3c) then
+            if (.not.config%mbdscale) then
+               s9 = 2.0_wp
+            end if
+            if (.not.config%zeta) then
+               ga = 2.0_wp
+               gc = 1.0_wp
+            end if
+         end if
+
+         call get_rational_damping(functional, param, s9)
          if (.not.allocated(param)) then
             call fatal_error(error, "No parameters for '"//config%method//"' available")
             return
@@ -143,7 +164,7 @@ subroutine run_main(config, error)
       end if
    end if
 
-   call new_d4_model(error, d4, mol, ga=config%ga, gc=config%gc, wf=config%wf)
+   call new_d4_model(error, d4, mol, ga=ga, gc=gc, wf=config%wf)
    if (allocated(error)) return
 
    if (config%properties) then

app/meson.build

@@ -84,3 +84,45 @@ test(
     '--func', 'b3lyp',
   ],
 )
+
+# r2SCAN-3c modifies s9, ga, gc, hence, requiring additional tests:
+# - selection via functional name
+# - check if s9, ga, gc can still be modified when name is given
+# - full manual specification via command line
+test(
+  'app-r2scan3c',
+  app_tester,
+  args: [
+    dftd4_exe,
+    files('05-r2scan3c.json'),
+    files('04-caffeine.xyz'),
+    '--noedisp',
+    '--func', 'r2scan-3c',
+  ],
+)
+test(
+  'app-r2scan3c-mod',
+  app_tester,
+  args: [
+    dftd4_exe,
+    files('06-r2scan3c-mod.json'),
+    files('04-caffeine.xyz'),
+    '--noedisp',
+    '--func', 'r2scan-3c',
+    '--zeta', '4.0', '5.0',
+    '--mbdscale', '1.0',
+  ],
+)
+test(
+  'app-r2scan3c-cli',
+  app_tester,
+  args: [
+    dftd4_exe,
+    files('05-r2scan3c.json'),
+    files('04-caffeine.xyz'),
+    '--noedisp',
+    '--param', '1.0', '0.0', '0.42', '5.65',
+    '--mbdscale', '2.0',
+    '--zeta', '2.0', '1.0',
+  ],
+)

assets/parameters.toml

@@ -81,9 +81,14 @@ d4.bj-eeq-atm = { s8=3.24571506, a1=0.50050454, a2=4.12346483, doi="10.1063/1.50
 d4.bj-eeq-mbd = { s8=3.23137432, a1=0.49955226, a2=4.10411084, doi="10.1063/1.5090222" }
 
 [parameter.camb3lyp]
+reference.doi = ["10.1016/j.cplett.2004.06.011"]
 d4.bj-eeq-atm = { s8=1.66041301, a1=0.40267156, a2=5.17432195, doi="10.1063/1.5090222" }
 d4.bj-eeq-mbd = { s8=1.74407961, a1=0.40137870, a2=5.18731225, doi="10.1063/1.5090222" }
 
+[parameter.camqtp01]
+reference.doi = ["10.1063/1.4955497"]
+d4.bj-eeq-atm = { s8=1.156, a1=0.461, a2=6.375, doi="10.1021/acs.jctc.3c00717" }
+
 [parameter.dodblyp]
 d4.bj-eeq-atm = { s6=0.4700, s8=1.31146043, a1=0.43407294, a2=4.27914360, doi="10.1063/1.5090222" }
 d4.bj-eeq-mbd = { s6=0.4700, s8=1.17809956, a1=0.40252428, a2=4.25096555, doi="10.1063/1.5090222" }
@@ -157,9 +162,18 @@ d4.bj-eeq-atm = { s8=2.59538499, a1=0.42088944, a2=3.28193223, doi="10.1063/1.50
 d4.bj-eeq-mbd = { s8=2.36461524, a1=0.41518379, a2=3.19365471, doi="10.1063/1.5090222" }
 
 [parameter.lcblyp]
+reference.doi = ["10.1063/1.1688752"]
 d4.bj-eeq-atm = { s8=1.60344180, a1=0.45769839, a2=7.86924893, doi="10.1063/1.5090222" }
 d4.bj-eeq-mbd = { s8=2.40109962, a1=0.47867438, a2=8.01038424, doi="10.1063/1.5090222" }
 
+[parameter.lcwpbe]
+reference.doi = ["10.1063/1.2954017", "10.1021/ct800530u"]
+d4.bj-eeq-atm = { s8=1.170, a1=0.378, a2=4.816, doi="10.1021/acs.jctc.3c00717" }
+
+[parameter.lcwpbeh]
+reference.doi = ["10.1063/1.3073302"]
+d4.bj-eeq-atm = { s8=1.318, a1=0.386, a2=5.010, doi="10.1021/acs.jctc.3c00717" }
+
 [parameter.lh07ssvwn]
 reference.doi = ["10.1016/j.cplett.2007.04.020"]
 d4.bj-eeq-atm = { s8=3.16675531, a1=0.35965552, a2=4.31947614, doi="10.1063/1.5090222" }
@@ -351,16 +365,20 @@ reference.doi = ["10.1021/acs.jpclett.0c02405", "10.1021/acs.jpclett.0c03077"]
 d4.bj-eeq-atm = { s8=0.60187490, a1=0.51559235, a2=5.77342911, doi="10.1063/5.0041008" }
 
 [parameter.r2scanh]
-reference.doi = ["10.1021/acs.jpclett.0c02405", "10.1021/acs.jpclett.0c03077", "10.26434/chemrxiv-2021-cn8lp"]
-d4.bj-eeq-atm = {s8=0.8324, a1=0.4944, a2=5.9019, doi="10.26434/chemrxiv-2021-cn8lp"}
+reference.doi = ["10.1021/acs.jpclett.0c02405", "10.1021/acs.jpclett.0c03077", "10.1063/5.0086040"]
+d4.bj-eeq-atm = { s8=0.8324, a1=0.4944, a2=5.9019, doi="10.1063/5.0086040" }
 
 [parameter.r2scan0]
-reference.doi = ["10.1021/acs.jpclett.0c02405", "10.1021/acs.jpclett.0c03077", "10.26434/chemrxiv-2021-cn8lp"]
-d4.bj-eeq-atm = {s8=0.8992, a1=0.4778, a2=5.8779, doi="10.26434/chemrxiv-2021-cn8lp"}
+reference.doi = ["10.1021/acs.jpclett.0c02405", "10.1021/acs.jpclett.0c03077", "10.1063/5.0086040"]
+d4.bj-eeq-atm = { s8=0.8992, a1=0.4778, a2=5.8779, doi="10.1063/5.0086040" }
 
 [parameter.r2scan50]
-reference.doi = ["10.1021/acs.jpclett.0c02405", "10.1021/acs.jpclett.0c03077", "10.26434/chemrxiv-2021-cn8lp"]
-d4.bj-eeq-atm = {s8=1.0471, a1=0.4574, a2=5.8969, doi="10.26434/chemrxiv-2021-cn8lp"}
+reference.doi = ["10.1021/acs.jpclett.0c02405", "10.1021/acs.jpclett.0c03077", "10.1063/5.0086040"]
+d4.bj-eeq-atm = { s8=1.0471, a1=0.4574, a2=5.8969, doi="10.1063/5.0086040" }
+
+[parameter.r2scan-3c]
+reference.doi = ["10.1063/5.0040021"]
+d4.bj-eeq-atm = { s8=0.00, a1=0.42, a2=5.65, s9=2.0, doi="10.1063/5.0040021" }
 
 [parameter.tpss0]
 d4.bj-eeq-atm = { s8=1.62438102, a1=0.40329022, a2=4.80537871, doi="10.1063/1.5090222" }
@@ -389,6 +407,14 @@ reference.doi = ["10.1063/1.2834918"]
 d4.bj-eeq-atm = { s8=-0.07519516, a1=0.45094893, a2=6.78425255, doi="10.1063/1.5090222" }
 d4.bj-eeq-mbd = { s8=0.38815338, a1=0.47448629, a2=6.91367384, doi="10.1063/1.5090222" }
 
+[parameter.wb97x-rev]
+reference.doi = ["10.1063/1.4952647"]
+d4.bj-eeq-atm = { s8=0.4485, a1=0.3306, a2=4.279, doi="10.1063/5.0133026" }
+
+[parameter.wb97x-3c]
+reference.doi = ["10.1063/5.0133026"]
+d4.bj-eeq-atm = { s8=0.0, a1=0.2464, a2=4.737, doi="10.1063/5.0133026" }
+
 [parameter.b97m]
 reference.doi = ["10.1063/1.4907719"]
 d4.bj-eeq-atm = { s8=0.6633, a1=0.4288, a2=3.9935, doi="10.1002/jcc.26411" }
@@ -397,6 +423,10 @@ d4.bj-eeq-atm = { s8=0.6633, a1=0.4288, a2=3.9935, doi="10.1002/jcc.26411" }
 reference.doi = ["10.1063/1.4952647"]
 d4.bj-eeq-atm = { s8=0.7761, a1=0.7514, a2=2.7099, doi="10.1002/jcc.26411" }
 
+[parameter.wb97m-rev]
+reference.doi = ["10.1063/1.4952647"]
+d4.bj-eeq-atm = { s8=0.842, a1=0.359, a2=4.668 , doi="10.1021/acs.jctc.3c00717" }
+
 [parameter.x3lyp]
 d4.bj-eeq-atm = { s8=1.54701429, a1=0.20318443, a2=5.61852648, doi="10.1063/1.5090222" }
 d4.bj-eeq-mbd = { s8=1.55067492, a1=0.19818545, a2=5.61262748, doi="10.1063/1.5090222" }