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Add CF22D zero damping parameters (#140)
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-8
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4 files changed

+45
-8
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assets/parameters.toml

Lines changed: 13 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -612,6 +612,9 @@ d3.bj = {s6=0.69, a1=0.0, s8=0.0, a2=5.4, doi="10.1002/jcc.23391"}
612612
[parameter.dodpbehb95]
613613
d3.bj = {s6=0.67, a1=0.0, s8=0.0, a2=6.0, doi="10.1002/jcc.23391"}
614614

615+
[parameter.cf22d]
616+
d3.zero = {rs6=1.53, doi="10.1038/s43588-022-00371-5"}
617+
615618
[citation."10.1063/1.3382344"] # DFT-D3(0)
616619
title = "A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu"
617620
author = ["Stefan Grimme", "Jens Antony", "Stephan Ehrlich", "Helge Krieg"]
@@ -863,3 +866,13 @@ volume = "118"
863866
pages = "7615-7621"
864867
year = "2014"
865868
published = 2014-03-13
869+
870+
[citation."10.1038/s43588-022-00371-5"] # CF22D
871+
title = "Supervised learning of a chemistry functional with damped dispersion"
872+
author = ["Yiwei Liu", "Cheng Zhang", "Zhonghua Liu", "Donald G. Truhlar", "Ying Wang", "Xiao He"]
873+
journal = "Nat. Comput. Sci."
874+
issue = "1"
875+
volume = "3"
876+
pages = "48–58"
877+
year = "2023"
878+
published = 2022-12-23

src/dftd3/citation.f90

Lines changed: 21 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -26,7 +26,7 @@ module dftd3_citation
2626
& doi_drpa, doi_revdsd, doi_pw91_d3, doi_r2scan_d4, doi_scan_d3, &
2727
& doi_pbeh3c, doi_hse3c, doi_b973c, doi_hf3c, doi_gcp, doi_d3pbc, &
2828
& doi_r2scan_hyb, doi_r2scan_dhdf, doi_minnesota_d3, doi_b97m_d3, &
29-
& doi_wb97x_d3, doi_hse06_d3, doi_joss
29+
& doi_wb97x_d3, doi_hse06_d3, doi_joss, doi_cf22d
3030

3131
!> Represents an author to allow creating author lists
3232
type :: author_type
@@ -83,7 +83,8 @@ module dftd3_citation
8383
& doi_b97m_d3 = "10.1021/acs.jctc.8b00842", &
8484
& doi_wb97x_d3 = "10.1021/ct300715s", &
8585
& doi_hse06_d3 = "10.1021/jp501237c", &
86-
& doi_joss = "10.21105/joss.07169"
86+
& doi_joss = "10.21105/joss.07169", &
87+
& doi_cf22d = "10.1038/s43588-022-00371-5"
8788

8889
contains
8990

@@ -619,6 +620,24 @@ pure function get_citation(doi) result(citation)
619620
pages="7169", &
620621
year="2024" &
621622
)
623+
624+
case(doi_cf22d)
625+
citation = new_citation( &
626+
doi=doi, &
627+
title="Supervised learning of a chemistry functional with damped dispersion", &
628+
author=[ &
629+
& author_name("Yiwei Liu"), &
630+
& author_name("Cheng Zhang"), &
631+
& author_name("Zhonghua Liu"), &
632+
& author_name("Donald G. Truhlar"), &
633+
& author_name("Ying Wang"), &
634+
& author_name("Xiao He")], &
635+
journal="Nat. Comput. Sci.", &
636+
issue="1", &
637+
volume="3", &
638+
pages="48–58", &
639+
year="2023" &
640+
)
622641
end select
623642
end function get_citation
624643

src/dftd3/param.f90

Lines changed: 7 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -22,7 +22,7 @@ module dftd3_param
2222
& doi_drpa, doi_revdsd, doi_pw91_d3, doi_r2scan_d4, doi_scan_d3, &
2323
& doi_pbeh3c, doi_hse3c, doi_b973c, doi_hf3c, doi_gcp, doi_d3pbc, &
2424
& doi_r2scan_hyb, doi_r2scan_dhdf, doi_minnesota_d3, doi_b97m_d3, &
25-
& doi_wb97x_d3, doi_hse06_d3
25+
& doi_wb97x_d3, doi_hse06_d3, doi_cf22d
2626
implicit none
2727

2828
public :: d3_param
@@ -82,7 +82,8 @@ module dftd3_param
8282
& p_dsd_tpss_df, p_dsd_tpssb95_df, p_dsd_olyp_df, p_dsd_xlyp_df, &
8383
& p_dsd_xb95_df, p_dsd_b98_df, p_dsd_bmk_df, p_dsd_thcth_df, &
8484
& p_dsd_hcth407_df, p_dod_svwn5_df, p_dod_blyp_df, p_dod_pbe_df, &
85-
& p_dod_pbep86_df, p_dod_pbeb95_df, p_dod_hsep86_df, p_dod_pbehb95_df
85+
& p_dod_pbep86_df, p_dod_pbeb95_df, p_dod_hsep86_df, p_dod_pbehb95_df, &
86+
& p_cf22d_df
8687
end enum
8788

8889
contains
@@ -130,6 +131,7 @@ function get_method_id(method) result(id)
130131
case("bp", "bp86"); id = p_bp_df
131132
case("bpbe"); id = p_bpbe_df
132133
case("camb3lyp"); id = p_camb3lyp_df
134+
case("cf22d"); id = p_cf22d_df
133135
case("dftb3"); id = p_dftb3_df
134136
case("dm21"); id = p_dm21_df
135137
case("dm21m"); id = p_dm21m_df
@@ -1057,6 +1059,9 @@ subroutine get_zero_damping(param, method, error, s9, citation)
10571059
case(p_pwp_df)
10581060
param = d3_param(rs6=2.1040_wp, s8=0.8747_wp)
10591061
doi = doi_gmtkn55
1062+
case(p_cf22d_df)
1063+
param = d3_param(rs6=1.53_wp, s8=0.0_wp)
1064+
doi = doi_cf22d
10601065
end select
10611066

10621067
if (.not.allocated(doi)) doi = doi_dftd3_0

test/unit/test_param.f90

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -211,7 +211,7 @@ subroutine test_d3zero_mb09(error)
211211
& "pw1pw", "pbehpbe", "xlyp", "mpwpw", "hcth407", "revtpss", "tauhcth", &
212212
& "b3p", "b1p", "b1lyp", "mpw1pw", "mpw1kcis", "pbeh1pbe", "pbe1kcis", &
213213
& "x3lyp", "o3lyp", "b971", "b972", "b98", "hiss", "hse03", "revtpssh", &
214-
& "revtpss0", "tpss1kcis", "tauhcthhyb", "mpw2plyp", "b973c"]
214+
& "revtpss0", "tpss1kcis", "tauhcthhyb", "mpw2plyp", "b973c", "cf22d"]
215215
real(wp), parameter :: ref(*) = [&
216216
& 1.4617000329030605E-1_wp,-1.4741267229767294E-2_wp,-1.3716369898239468E-2_wp, &
217217
&-2.0673049860038258E-2_wp,-1.8741296181572904E-2_wp,-6.7002000141365174E-3_wp, &
@@ -241,7 +241,7 @@ subroutine test_d3zero_mb09(error)
241241
&-1.0148393050164134E-2_wp,-1.1462890566584262E-2_wp,-5.8934014233026572E-3_wp, &
242242
&-7.1067312076729611E-3_wp,-8.9020818106658166E-3_wp,-8.0382680164769616E-3_wp, &
243243
&-1.2773548954558107E-2_wp,-1.0444034180767760E-2_wp,-4.8721698293720563E-3_wp, &
244-
&-1.4639383757783959E-2_wp]
244+
&-1.4639383757783959E-2_wp,-5.8016654989627144E-4_wp]
245245

246246
call get_structure(mol, "MB16-43", "09")
247247
do ii = 1, size(func)
@@ -336,7 +336,7 @@ subroutine test_d3zeroatm_mb25(error)
336336
& "pw1pw", "pbehpbe", "xlyp", "mpwpw", "hcth407", "revtpss", "tauhcth", &
337337
& "b3p", "b1p", "b1lyp", "mpw1pw", "mpw1kcis", "pbeh1pbe", "pbe1kcis", &
338338
& "x3lyp", "o3lyp", "b971", "b972", "b98", "hiss", "hse03", "revtpssh", &
339-
& "revtpss0", "tpss1kcis", "tauhcthhyb", "mpw2plyp", "b973c"]
339+
& "revtpss0", "tpss1kcis", "tauhcthhyb", "mpw2plyp", "b973c", "cf22d"]
340340
real(wp), parameter :: ref(*) = [&
341341
& 1.0613154373646663E-1_wp,-1.8876259384422459E-2_wp,-1.7576377305669005E-2_wp, &
342342
&-2.3748702681871504E-2_wp,-2.2303369775790879E-2_wp,-8.6007220574423112E-3_wp, &
@@ -366,7 +366,7 @@ subroutine test_d3zeroatm_mb25(error)
366366
&-1.2723713762009774E-2_wp,-1.4469421175303927E-2_wp,-7.4336230287781746E-3_wp, &
367367
&-8.9126407786282984E-3_wp,-1.1258613133535007E-2_wp,-1.0204599751079367E-2_wp, &
368368
&-1.6065929734220732E-2_wp,-1.3083826111391977E-2_wp,-6.0511412375980119E-3_wp, &
369-
&-1.8691177475853686E-2_wp]
369+
&-1.8691177475853686E-2_wp,-5.7926845557257388E-4_wp]
370370

371371
call get_structure(mol, "MB16-43", "25")
372372
do ii = 1, size(func)

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