Add CF22D zero damping parameters (#140)

Author: awvwgk

assets/parameters.toml

@@ -612,6 +612,9 @@ d3.bj = {s6=0.69, a1=0.0, s8=0.0, a2=5.4, doi="10.1002/jcc.23391"}
 [parameter.dodpbehb95]
 d3.bj = {s6=0.67, a1=0.0, s8=0.0, a2=6.0, doi="10.1002/jcc.23391"}
 
+[parameter.cf22d]
+d3.zero = {rs6=1.53, doi="10.1038/s43588-022-00371-5"}
+
 [citation."10.1063/1.3382344"]  # DFT-D3(0)
 title = "A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu"
 author = ["Stefan Grimme", "Jens Antony", "Stephan Ehrlich", "Helge Krieg"]
@@ -863,3 +866,13 @@ volume = "118"
 pages = "7615-7621"
 year = "2014"
 published = 2014-03-13
+
+[citation."10.1038/s43588-022-00371-5"]  # CF22D
+title = "Supervised learning of a chemistry functional with damped dispersion"
+author = ["Yiwei Liu", "Cheng Zhang", "Zhonghua Liu", "Donald G. Truhlar", "Ying Wang", "Xiao He"]
+journal = "Nat. Comput. Sci."
+issue = "1"
+volume = "3"
+pages = "48–58"
+year = "2023"
+published = 2022-12-23

src/dftd3/citation.f90

@@ -26,7 +26,7 @@ module dftd3_citation
       & doi_drpa, doi_revdsd, doi_pw91_d3, doi_r2scan_d4, doi_scan_d3, &
       & doi_pbeh3c, doi_hse3c, doi_b973c, doi_hf3c, doi_gcp, doi_d3pbc, &
       & doi_r2scan_hyb, doi_r2scan_dhdf, doi_minnesota_d3, doi_b97m_d3, &
-      & doi_wb97x_d3, doi_hse06_d3, doi_joss
+      & doi_wb97x_d3, doi_hse06_d3, doi_joss, doi_cf22d
 
    !> Represents an author to allow creating author lists
    type :: author_type
@@ -83,7 +83,8 @@ module dftd3_citation
       & doi_b97m_d3 = "10.1021/acs.jctc.8b00842", &
       & doi_wb97x_d3 = "10.1021/ct300715s", &
       & doi_hse06_d3 = "10.1021/jp501237c", &
-      & doi_joss = "10.21105/joss.07169"
+      & doi_joss = "10.21105/joss.07169", &
+      & doi_cf22d = "10.1038/s43588-022-00371-5"
 
 contains
 
@@ -619,6 +620,24 @@ pure function get_citation(doi) result(citation)
          pages="7169", &
          year="2024" &
       )
+
+   case(doi_cf22d)
+      citation = new_citation( &
+         doi=doi, &
+         title="Supervised learning of a chemistry functional with damped dispersion", &
+         author=[ &
+         & author_name("Yiwei Liu"), &
+         & author_name("Cheng Zhang"), &
+         & author_name("Zhonghua Liu"), &
+         & author_name("Donald G. Truhlar"), &
+         & author_name("Ying Wang"), &
+         & author_name("Xiao He")], &
+         journal="Nat. Comput. Sci.", &
+         issue="1", &
+         volume="3", &
+         pages="48–58", &
+         year="2023" &
+      )
    end select
 end function get_citation
 

src/dftd3/param.f90

@@ -22,7 +22,7 @@ module dftd3_param
       & doi_drpa, doi_revdsd, doi_pw91_d3, doi_r2scan_d4, doi_scan_d3, &
       & doi_pbeh3c, doi_hse3c, doi_b973c, doi_hf3c, doi_gcp, doi_d3pbc, &
       & doi_r2scan_hyb, doi_r2scan_dhdf, doi_minnesota_d3, doi_b97m_d3, &
-      & doi_wb97x_d3, doi_hse06_d3
+      & doi_wb97x_d3, doi_hse06_d3, doi_cf22d
    implicit none
 
    public :: d3_param
@@ -82,7 +82,8 @@ module dftd3_param
          & p_dsd_tpss_df, p_dsd_tpssb95_df, p_dsd_olyp_df, p_dsd_xlyp_df, &
          & p_dsd_xb95_df, p_dsd_b98_df, p_dsd_bmk_df, p_dsd_thcth_df, &
          & p_dsd_hcth407_df, p_dod_svwn5_df, p_dod_blyp_df, p_dod_pbe_df, &
-         & p_dod_pbep86_df, p_dod_pbeb95_df, p_dod_hsep86_df, p_dod_pbehb95_df
+         & p_dod_pbep86_df, p_dod_pbeb95_df, p_dod_hsep86_df, p_dod_pbehb95_df, &
+         & p_cf22d_df
    end enum
 
 contains
@@ -130,6 +131,7 @@ function get_method_id(method) result(id)
    case("bp", "bp86"); id = p_bp_df
    case("bpbe"); id = p_bpbe_df
    case("camb3lyp"); id = p_camb3lyp_df
+   case("cf22d"); id = p_cf22d_df
    case("dftb3"); id = p_dftb3_df
    case("dm21"); id = p_dm21_df
    case("dm21m"); id = p_dm21m_df
@@ -1057,6 +1059,9 @@ subroutine get_zero_damping(param, method, error, s9, citation)
    case(p_pwp_df)
       param = d3_param(rs6=2.1040_wp, s8=0.8747_wp)
       doi = doi_gmtkn55
+   case(p_cf22d_df)
+      param = d3_param(rs6=1.53_wp, s8=0.0_wp)
+      doi = doi_cf22d
    end select
 
    if (.not.allocated(doi)) doi = doi_dftd3_0

test/unit/test_param.f90

@@ -211,7 +211,7 @@ subroutine test_d3zero_mb09(error)
       & "pw1pw", "pbehpbe", "xlyp", "mpwpw", "hcth407", "revtpss", "tauhcth", &
       & "b3p", "b1p", "b1lyp", "mpw1pw", "mpw1kcis", "pbeh1pbe", "pbe1kcis", &
       & "x3lyp", "o3lyp", "b971", "b972", "b98", "hiss", "hse03", "revtpssh", &
-      & "revtpss0", "tpss1kcis", "tauhcthhyb", "mpw2plyp", "b973c"]
+      & "revtpss0", "tpss1kcis", "tauhcthhyb", "mpw2plyp", "b973c", "cf22d"]
    real(wp), parameter :: ref(*) = [&
       & 1.4617000329030605E-1_wp,-1.4741267229767294E-2_wp,-1.3716369898239468E-2_wp, &
       &-2.0673049860038258E-2_wp,-1.8741296181572904E-2_wp,-6.7002000141365174E-3_wp, &
@@ -241,7 +241,7 @@ subroutine test_d3zero_mb09(error)
       &-1.0148393050164134E-2_wp,-1.1462890566584262E-2_wp,-5.8934014233026572E-3_wp, &
       &-7.1067312076729611E-3_wp,-8.9020818106658166E-3_wp,-8.0382680164769616E-3_wp, &
       &-1.2773548954558107E-2_wp,-1.0444034180767760E-2_wp,-4.8721698293720563E-3_wp, &
-      &-1.4639383757783959E-2_wp]
+      &-1.4639383757783959E-2_wp,-5.8016654989627144E-4_wp]
 
    call get_structure(mol, "MB16-43", "09")
    do ii = 1, size(func)
@@ -336,7 +336,7 @@ subroutine test_d3zeroatm_mb25(error)
       & "pw1pw", "pbehpbe", "xlyp", "mpwpw", "hcth407", "revtpss", "tauhcth", &
       & "b3p", "b1p", "b1lyp", "mpw1pw", "mpw1kcis", "pbeh1pbe", "pbe1kcis", &
       & "x3lyp", "o3lyp", "b971", "b972", "b98", "hiss", "hse03", "revtpssh", &
-      & "revtpss0", "tpss1kcis", "tauhcthhyb", "mpw2plyp", "b973c"]
+      & "revtpss0", "tpss1kcis", "tauhcthhyb", "mpw2plyp", "b973c", "cf22d"]
    real(wp), parameter :: ref(*) = [&
       & 1.0613154373646663E-1_wp,-1.8876259384422459E-2_wp,-1.7576377305669005E-2_wp, &
       &-2.3748702681871504E-2_wp,-2.2303369775790879E-2_wp,-8.6007220574423112E-3_wp, &
@@ -366,7 +366,7 @@ subroutine test_d3zeroatm_mb25(error)
       &-1.2723713762009774E-2_wp,-1.4469421175303927E-2_wp,-7.4336230287781746E-3_wp, &
       &-8.9126407786282984E-3_wp,-1.1258613133535007E-2_wp,-1.0204599751079367E-2_wp, &
       &-1.6065929734220732E-2_wp,-1.3083826111391977E-2_wp,-6.0511412375980119E-3_wp, &
-      &-1.8691177475853686E-2_wp]
+      &-1.8691177475853686E-2_wp,-5.7926845557257388E-4_wp]
 
    call get_structure(mol, "MB16-43", "25")
    do ii = 1, size(func)