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Add more D3(BJ) parametrizations #103

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merged 25 commits into from
Sep 28, 2024
Merged

Add more D3(BJ) parametrizations #103

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27446d1
Add DSD-PBEP86-D3BJ from 10.1039/c1cp22592h
foxtran Sep 24, 2024
79ba413
Add dRPA75-D3(BJ) and SCS-dRPA75-D3(BJ) from MRCC source code
foxtran Sep 24, 2024
a5ac4fd
Add DSD-S**-D3(BJ) from 10.1002/jcc.23391
foxtran Sep 24, 2024
4b9ce1b
Add DSD-B**-D3(BJ) from 10.1002/jcc.23391
foxtran Sep 24, 2024
badd2f7
Add new DSD-PBE**-D3(BJ) from 10.1002/jcc.23391; resort previously added
foxtran Sep 24, 2024
4390cca
Add new DSD-PBEh**-D3(BJ) from 10.1002/jcc.23391
foxtran Sep 24, 2024
8b0dcb6
Add new DSD-mPW**-D3(BJ) from 10.1002/jcc.23391
foxtran Sep 24, 2024
96c968e
Add new DSD-HSE**-D3(BJ) from 10.1002/jcc.23391
foxtran Sep 24, 2024
80eef40
Add new DSD-TPSS**-D3(BJ) from 10.1002/jcc.23391
foxtran Sep 24, 2024
b78cd41
Add new DSD-O/X**-D3(BJ) from 10.1002/jcc.23391
foxtran Sep 24, 2024
ee1e560
Add new DSD-[B98/BMK/tHCTH/HCTH407]-D3(BJ) from 10.1002/jcc.23391
foxtran Sep 24, 2024
d0b3708
Add all DOD-DFT-D3(BJ) from 10.1002/jcc.23391
foxtran Sep 24, 2024
f8b1fd0
Put dsd functionals in order
foxtran Sep 24, 2024
4939be1
Merge branch 'main' into feature/d3bj_for_mrcc
foxtran Sep 25, 2024
6a20a76
Add citations to parameter file
awvwgk Sep 28, 2024
950ace5
Add further references
awvwgk Sep 28, 2024
78072e1
Fix formatting
awvwgk Sep 28, 2024
a50edac
Update DSDBLYP name
awvwgk Sep 28, 2024
c7667b8
Change functional names
awvwgk Sep 28, 2024
ff083a5
Fix param.f90
awvwgk Sep 28, 2024
7be92e7
Update test_param.f90
awvwgk Sep 28, 2024
29128f2
Remove MRCC specific parameters without reference
awvwgk Sep 28, 2024
6bed149
Fix parameter file
awvwgk Sep 28, 2024
782ba4f
Fix parameters again
awvwgk Sep 28, 2024
b60a7cb
Cleanup journal name
awvwgk Sep 28, 2024
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149 changes: 140 additions & 9 deletions assets/parameters.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -100,15 +100,6 @@ d3.zero = {rs6=1.569, s8=0.705, s6=0.5}
[parameter.dsdblypfc]
d3.bj = {a1=0.0009, s8=0.2112, a2=5.9807, s6=0.50}

[parameter.dsdpbep86]
d3.bj = {s6=0.48, a1=0.0, s8=0.0, a2=5.6, doi="10.1002/jcc.23391"}

[parameter.dsdpbeb95]
d3.bj = {s6=0.61, a1=0.0, s8=0.0, a2=6.2, doi="10.1002/jcc.23391"}

[parameter.dsdpbe]
d3.bj = {s6=0.78, a1=0.0, s8=0.0, a2=6.1, doi="10.1002/jcc.23391"}

[parameter.dodscan66]
d3.bj = {s6=0.3152, a1=0.0, s8=0.0, a2=5.75, doi="10.1021/acs.jpca.9b03157"}

Expand Down Expand Up @@ -471,3 +462,143 @@ d3.bj = {s6=0.3223, a1=0.0, s8=0.0, a2=4.5050, doi="10.1021/acs.jpca.1c01295"}

[parameter.dsdpbep86drpa75]
d3.bj = {s6=0.3012, a1=0.0, s8=0.0, a2=4.5050, doi="10.1021/acs.jpca.1c01295"}

[parameter.dsdpbep86_km11]
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d3.bj = {s6=0.418, a1=0.0, s8=0.0, a2=5.65, doi="10.1039/c1cp22592h"}

# dRPA75-D3(BJ) from MRCC source code
[parameter.drpa75_mrcc]
d3.bj = {s6=0.375, a1=0.0, s8=0.0, a2=4.505}

# SCS-dRPA75-D3(BJ) from MRCC source code
[parameter.scsdrpa75_mrcc]
d3.bj = {s6=0.375, a1=0.0, s8=0.0, a2=4.505}
Comment on lines +472 to +478
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@awvwgk awvwgk Sep 28, 2024 •
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I updated all parameters in this file with references, going forward any parameter addition will require proper attribution. If this cannot be provided, parameters will not be accepted in DFT-D3.


[parameter.dsdsvwn5]
d3.bj = {s6=0.46, a1=0.0, s8=0.0, a2=5.6, doi="10.1002/jcc.23391"}

[parameter.dsdsp86]
d3.bj = {s6=0.30, a1=0.0, s8=0.0, a2=5.8, doi="10.1002/jcc.23391"}

[parameter.dsdslyp]
d3.bj = {s6=0.30, a1=0.0, s8=0.0, a2=5.6, doi="10.1002/jcc.23391"}

[parameter.dsdspbe]
d3.bj = {s6=0.40, a1=0.0, s8=0.0, a2=6.0, doi="10.1002/jcc.23391"}

[parameter.dsdbvwn5]
d3.bj = {s6=0.61, a1=0.0, s8=0.0, a2=5.2, doi="10.1002/jcc.23391"}

[parameter.dsdblyp_km13]
d3.bj = {s6=0.57, a1=0.0, s8=0.0, a2=5.4, doi="10.1002/jcc.23391"}

[parameter.dsdbpbe]
d3.bj = {s6=1.22, a1=0.0, s8=0.0, a2=6.6, doi="10.1002/jcc.23391"}

[parameter.dsdbp86]
d3.bj = {s6=0.76, a1=0.0, s8=0.0, a2=6.0, doi="10.1002/jcc.23391"}

[parameter.dsdbpw91]
d3.bj = {s6=1.14, a1=0.0, s8=0.0, a2=6.5, doi="10.1002/jcc.23391"}

[parameter.dsdbb95]
d3.bj = {s6=1.02, a1=0.0, s8=0.0, a2=6.8, doi="10.1002/jcc.23391"}

[parameter.dsdpbevwn5]
d3.bj = {s6=0.54, a1=0.0, s8=0.0, a2=5.1, doi="10.1002/jcc.23391"}

[parameter.dsdpbelyp]
d3.bj = {s6=0.43, a1=0.0, s8=0.0, a2=5.2, doi="10.1002/jcc.23391"}

[parameter.dsdpbe]
d3.bj = {s6=0.78, a1=0.0, s8=0.0, a2=6.1, doi="10.1002/jcc.23391"}

[parameter.dsdpbep86]
d3.bj = {s6=0.48, a1=0.0, s8=0.0, a2=5.6, doi="10.1002/jcc.23391"}

[parameter.dsdpbepw91]
d3.bj = {s6=0.73, a1=0.0, s8=0.0, a2=6.0, doi="10.1002/jcc.23391"}

[parameter.dsdpbeb95]
d3.bj = {s6=0.61, a1=0.0, s8=0.0, a2=6.2, doi="10.1002/jcc.23391"}

[parameter.dsdpbehb95]
d3.bj = {s6=0.58, a1=0.0, s8=0.0, a2=6.2, doi="10.1002/jcc.23391"}

[parameter.dsdpbehp86]
d3.bj = {s6=0.46, a1=0.0, s8=0.0, a2=5.6, doi="10.1002/jcc.23391"}

[parameter.dsdmpwlyp]
d3.bj = {s6=0.48, a1=0.0, s8=0.0, a2=5.3, doi="10.1002/jcc.23391"}

[parameter.dsdmpwpw91]
d3.bj = {s6=0.90, a1=0.0, s8=0.0, a2=6.2, doi="10.1002/jcc.23391"}

[parameter.dsdmpwp86]
d3.bj = {s6=0.59, a1=0.0, s8=0.0, a2=5.8, doi="10.1002/jcc.23391"}

[parameter.dsdmpwpbe]
d3.bj = {s6=0.96, a1=0.0, s8=0.0, a2=6.3, doi="10.1002/jcc.23391"}

[parameter.dsdmpwb95]
d3.bj = {s6=0.82, a1=0.0, s8=0.0, a2=6.6, doi="10.1002/jcc.23391"}

[parameter.dsdhsepbe]
d3.bj = {s6=0.79, a1=0.0, s8=0.0, a2=6.1, doi="10.1002/jcc.23391"}

[parameter.dsdhsepw91]
d3.bj = {s6=0.74, a1=0.0, s8=0.0, a2=6.0, doi="10.1002/jcc.23391"}

[parameter.dsdhsep86]
d3.bj = {s6=0.46, a1=0.0, s8=0.0, a2=5.6, doi="10.1002/jcc.23391"}

[parameter.dsdhselyp]
d3.bj = {s6=0.40, a1=0.0, s8=0.0, a2=5.2, doi="10.1002/jcc.23391"}

[parameter.dsdtpss]
d3.bj = {s6=0.72, a1=0.0, s8=0.0, a2=6.5, doi="10.1002/jcc.23391"}

[parameter.dsdtpssb95]
d3.bj = {s6=0.91, a1=0.0, s8=0.0, a2=7.9, doi="10.1002/jcc.23391"}

[parameter.dsdolyp]
d3.bj = {s6=0.93, a1=0.0, s8=0.0, a2=5.8, doi="10.1002/jcc.23391"}

[parameter.dsdxlyp]
d3.bj = {s6=0.51, a1=0.0, s8=0.0, a2=5.3, doi="10.1002/jcc.23391"}

[parameter.dsdxb95]
d3.bj = {s6=0.92, a1=0.0, s8=0.0, a2=6.7, doi="10.1002/jcc.23391"}

[parameter.dsdb98]
d3.bj = {s6=0.07, a1=0.0, s8=0.0, a2=3.7, doi="10.1002/jcc.23391"}

[parameter.dsdbmk]
d3.bj = {s6=0.17, a1=0.0, s8=0.0, a2=3.9, doi="10.1002/jcc.23391"}

[parameter.dsdthcth]
d3.bj = {s6=0.39, a1=0.0, s8=0.0, a2=4.8, doi="10.1002/jcc.23391"}

[parameter.dsdhcth407]
d3.bj = {s6=0.53, a1=0.0, s8=0.0, a2=5.0, doi="10.1002/jcc.23391"}

[parameter.dodsvwn5]
d3.bj = {s6=0.57, a1=0.0, s8=0.0, a2=5.6, doi="10.1002/jcc.23391"}

[parameter.dodblyp]
d3.bj = {s6=0.96, a1=0.0, s8=0.0, a2=5.1, doi="10.1002/jcc.23391"}

[parameter.dodpbe]
d3.bj = {s6=0.91, a1=0.0, s8=0.0, a2=5.9, doi="10.1002/jcc.23391"}

[parameter.dodpbep86]
d3.bj = {s6=0.72, a1=0.0, s8=0.0, a2=5.4, doi="10.1002/jcc.23391"}

[parameter.dodpbeb95]
d3.bj = {s6=0.71, a1=0.0, s8=0.0, a2=6.0, doi="10.1002/jcc.23391"}

[parameter.dodhsep86]
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"}
156 changes: 148 additions & 8 deletions src/dftd3/param.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -65,7 +65,18 @@ module dftd3_param
& p_revdsdblyp_df, p_revdsdpbep86_df, p_revdsdpbeb95_df, p_revdsdpbe_df, &
& p_revdodblyp_df, p_revdodpbep86_df, p_revdodpbeb95_df, p_revdodpbe_df, &
& p_pw91_df, p_drpa75_df, p_scs_drpa75_df, p_optscs_drpa75_df, &
& p_dsd_pbe_drpa75_df, p_dsd_pbep86_drpa75_df
& p_dsd_pbe_drpa75_df, p_dsd_pbep86_drpa75_df, &
& p_dsdpbep86_km11_df, p_drpa75_mrcc_df, p_scs_drpa75_mrcc_df, &
& p_dsd_svwn5_df, p_dsd_sp86_df, p_dsd_slyp_df, p_dsd_spbe_df, &
& p_dsd_bvwn5_df, p_dsd_blyp_km13_df, p_dsd_bpbe_df, p_dsd_bp86_df, &
& p_dsd_bpw91_df, p_dsd_bb95_df, p_dsd_pbevwn5_df, p_dsd_pbelyp_df, &
& p_dsd_pbepw91_df, p_dsd_pbehb95_df, p_dsd_pbehp86_df, p_dsd_mpwlyp_df, &
& p_dsd_mpwpw91_df, p_dsd_mpwp86_df, p_dsd_mpwpbe_df, p_dsd_mpwb95_df, &
& p_dsd_hsepbe_df, p_dsd_hsepw91_df, p_dsd_hsep86_df, p_dsd_hselyp_df, &
& 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
end enum

contains
Expand Down Expand Up @@ -119,13 +130,55 @@ function get_method_id(method) result(id)
case("dm21mc"); id = p_dm21mc_df
case("dm21mu"); id = p_dm21mu_df
case("drpa75"); id = p_drpa75_df
case("drpa75_mrcc"); id = p_drpa75_mrcc_df
case("dsdsvwn5"); id = p_dsd_svwn5_df
case("dsdsp86"); id = p_dsd_sp86_df
case("dsdslyp"); id = p_dsd_slyp_df
case("dsdspbe"); id = p_dsd_spbe_df
case("dsdbvwn5"); id = p_dsd_bvwn5_df
case("dsdblyp"); id = p_dsdblyp_df
case("dsdblyp_km13"); id = p_dsd_blyp_km13_df
case("dsdblypfc"); id = p_dsdblypfc_df
case("dsdpbe"); id = p_dsdpbe_df
case("dsdbpbe"); id = p_dsd_bpbe_df
case("dsdbp86"); id = p_dsd_bp86_df
case("dsdbpw91"); id = p_dsd_bpw91_df
case("dsdbb95"); id = p_dsd_bb95_df
case("dsdpbevwn5"); id = p_dsd_pbevwn5_df
case("dsdpbelyp"); id = p_dsd_pbelyp_df
case("dsdpbe", "dsdpbepbe"); id = p_dsdpbe_df
case("dsdpbedrpa75"); id = p_dsd_pbe_drpa75_df
case("dsdpbep86"); id = p_dsdpbep86_df
case("dsdpbep86_km11"); id = p_dsdpbep86_km11_df
case("dsdpbep86drpa75"); id = p_dsd_pbep86_drpa75_df
case("dsdpbepw91"); id = p_dsd_pbepw91_df
case("dsdpbeb95"); id = p_dsdpbeb95_df
case("dsdpbehb95"); id = p_dsd_pbehb95_df
case("dsdpbehp86"); id = p_dsd_pbehp86_df
case("dsdmpwlyp"); id = p_dsd_mpwlyp_df
case("dsdmpwpw91"); id = p_dsd_mpwpw91_df
case("dsdmpwp86"); id = p_dsd_mpwp86_df
case("dsdmpwpbe"); id = p_dsd_mpwpbe_df
case("dsdmpwb95"); id = p_dsd_mpwb95_df
case("dsdhsepbe"); id = p_dsd_hsepbe_df
case("dsdhsepw91"); id = p_dsd_hsepw91_df
case("dsdhsep86"); id = p_dsd_hsep86_df
case("dsdhselyp"); id = p_dsd_hselyp_df
case("dsdtpss", "dsdtpsstpss"); id = p_dsd_tpss_df
case("dsdtpssb95"); id = p_dsd_tpssb95_df
case("dsdolyp"); id = p_dsd_olyp_df
case("dsdxlyp"); id = p_dsd_xlyp_df
case("dsdxb95"); id = p_dsd_xb95_df
case("dsdb98"); id = p_dsd_b98_df
case("dsdbmk"); id = p_dsd_bmk_df
case("dsdthcth"); id = p_dsd_thcth_df
case("dsdhcth407"); id = p_dsd_hcth407_df
case("dodsvwn5"); id = p_dod_svwn5_df
case("dodblyp"); id = p_dod_blyp_df
case("dodpbe", "dodpbepbe"); id = p_dod_pbe_df
case("dodpbep86"); id = p_dod_pbep86_df
case("dodpbeb95"); id = p_dod_pbeb95_df
case("dodhsep86"); id = p_dod_hsep86_df
case("dodpbehb95"); id = p_dod_pbehb95_df
case("dodscan66"); id = p_dodscan66_df
case("hcth120"); id = p_hcth120_df
case("hcth407", "hcth/407"); id = p_hcth407_df
Expand Down Expand Up @@ -212,6 +265,7 @@ function get_method_id(method) result(id)
case("rscan"); id = p_rscan_df
case("scan"); id = p_scan_df
case("scsdrpa75"); id = p_scs_drpa75_df
case("scsdrpa75_mrcc"); id = p_scs_drpa75_mrcc_df
case("slaterdiracexchange"); id = p_slaterdiracexchange_df
case("sogga11x"); id = p_sogga11x_df
case("ssb"); id = p_ssb_df
Expand Down Expand Up @@ -440,12 +494,6 @@ subroutine get_rational_damping(param, method, error, s9)
param = d3_param(s6=0.66_wp, a1=0.4105_wp, s8=0.6223_wp, a2=5.0136_wp)
case(p_dodscan66_df)
param = d3_param(s6=0.3152_wp, a1=0.0_wp, s8=0.0_wp, a2=5.75_wp)
case(p_dsdpbep86_df)
param = d3_param(s6=0.48_wp, a1=0.0_wp, s8=0.0_wp, a2=5.6_wp)
case(p_dsdpbeb95_df)
param = d3_param(s6=0.61_wp, a1=0.0_wp, s8=0.0_wp, a2=6.2_wp)
case(p_dsdpbe_df)
param = d3_param(s6=0.78_wp, a1=0.0_wp, s8=0.0_wp, a2=6.1_wp)
case(p_revdsdblyp_df)
param = d3_param(s6=0.5451_wp, a1=0.0_wp, s8=0.0_wp, a2=5.2_wp)
case(p_revdsdpbep86_df)
Expand All @@ -472,6 +520,98 @@ subroutine get_rational_damping(param, method, error, s9)
param = d3_param(s6=0.3223_wp, a1=0.0_wp, s8=0.0_wp, a2=4.5050_wp)
case(p_dsd_pbep86_drpa75_df)
param = d3_param(s6=0.3012_wp, a1=0.0_wp, s8=0.0_wp, a2=4.5050_wp)
case(p_dsdpbep86_km11_df)
param = d3_param(s6=0.418_wp, a1=0.0_wp, s8=0.0_wp, a2=5.65_wp)
case(p_drpa75_mrcc_df)
param = d3_param(s6=0.375_wp, a1=0.0_wp, s8=0.0_wp, a2=4.505_wp)
case(p_scs_drpa75_mrcc_df)
param = d3_param(s6=0.375_wp, a1=0.0_wp, s8=0.0_wp, a2=4.505_wp)
case(p_dsd_svwn5_df)
param = d3_param(s6=0.46_wp, a1=0.0_wp, s8=0.0_wp, a2=5.6_wp)
case(p_dsd_sp86_df)
param = d3_param(s6=0.30_wp, a1=0.0_wp, s8=0.0_wp, a2=5.8_wp)
case(p_dsd_slyp_df)
param = d3_param(s6=0.30_wp, a1=0.0_wp, s8=0.0_wp, a2=5.6_wp)
case(p_dsd_spbe_df)
param = d3_param(s6=0.40_wp, a1=0.0_wp, s8=0.0_wp, a2=6.0_wp)
case(p_dsd_bvwn5_df)
param = d3_param(s6=0.61_wp, a1=0.0_wp, s8=0.0_wp, a2=5.2_wp)
case(p_dsd_blyp_km13_df)
param = d3_param(s6=0.57_wp, a1=0.0_wp, s8=0.0_wp, a2=5.4_wp)
case(p_dsd_bpbe_df)
param = d3_param(s6=1.22_wp, a1=0.0_wp, s8=0.0_wp, a2=6.6_wp)
case(p_dsd_bp86_df)
param = d3_param(s6=0.76_wp, a1=0.0_wp, s8=0.0_wp, a2=6.0_wp)
case(p_dsd_bpw91_df)
param = d3_param(s6=1.14_wp, a1=0.0_wp, s8=0.0_wp, a2=6.5_wp)
case(p_dsd_bb95_df)
param = d3_param(s6=1.02_wp, a1=0.0_wp, s8=0.0_wp, a2=6.8_wp)
case(p_dsd_pbevwn5_df)
param = d3_param(s6=0.54_wp, a1=0.0_wp, s8=0.0_wp, a2=5.1_wp)
case(p_dsd_pbelyp_df)
param = d3_param(s6=0.43_wp, a1=0.0_wp, s8=0.0_wp, a2=5.2_wp)
case(p_dsdpbe_df)
param = d3_param(s6=0.78_wp, a1=0.0_wp, s8=0.0_wp, a2=6.1_wp)
case(p_dsdpbep86_df)
param = d3_param(s6=0.48_wp, a1=0.0_wp, s8=0.0_wp, a2=5.6_wp)
case(p_dsd_pbepw91_df)
param = d3_param(s6=0.73_wp, a1=0.0_wp, s8=0.0_wp, a2=6.0_wp)
case(p_dsdpbeb95_df)
param = d3_param(s6=0.61_wp, a1=0.0_wp, s8=0.0_wp, a2=6.2_wp)
case(p_dsd_pbehb95_df)
param = d3_param(s6=0.58_wp, a1=0.0_wp, s8=0.0_wp, a2=6.2_wp)
case(p_dsd_pbehp86_df)
param = d3_param(s6=0.46_wp, a1=0.0_wp, s8=0.0_wp, a2=5.6_wp)
case(p_dsd_mpwlyp_df)
param = d3_param(s6=0.48_wp, a1=0.0_wp, s8=0.0_wp, a2=5.3_wp)
case(p_dsd_mpwpw91_df)
param = d3_param(s6=0.90_wp, a1=0.0_wp, s8=0.0_wp, a2=6.2_wp)
case(p_dsd_mpwp86_df)
param = d3_param(s6=0.59_wp, a1=0.0_wp, s8=0.0_wp, a2=5.8_wp)
case(p_dsd_mpwpbe_df)
param = d3_param(s6=0.96_wp, a1=0.0_wp, s8=0.0_wp, a2=6.3_wp)
case(p_dsd_mpwb95_df)
param = d3_param(s6=0.82_wp, a1=0.0_wp, s8=0.0_wp, a2=6.6_wp)
case(p_dsd_hsepbe_df)
param = d3_param(s6=0.79_wp, a1=0.0_wp, s8=0.0_wp, a2=6.1_wp)
case(p_dsd_hsepw91_df)
param = d3_param(s6=0.74_wp, a1=0.0_wp, s8=0.0_wp, a2=6.0_wp)
case(p_dsd_hsep86_df)
param = d3_param(s6=0.46_wp, a1=0.0_wp, s8=0.0_wp, a2=5.6_wp)
case(p_dsd_hselyp_df)
param = d3_param(s6=0.40_wp, a1=0.0_wp, s8=0.0_wp, a2=5.2_wp)
case(p_dsd_tpss_df)
param = d3_param(s6=0.72_wp, a1=0.0_wp, s8=0.0_wp, a2=6.5_wp)
case(p_dsd_tpssb95_df)
param = d3_param(s6=0.91_wp, a1=0.0_wp, s8=0.0_wp, a2=7.9_wp)
case(p_dsd_olyp_df)
param = d3_param(s6=0.93_wp, a1=0.0_wp, s8=0.0_wp, a2=5.8_wp)
case(p_dsd_xlyp_df)
param = d3_param(s6=0.51_wp, a1=0.0_wp, s8=0.0_wp, a2=5.3_wp)
case(p_dsd_xb95_df)
param = d3_param(s6=0.92_wp, a1=0.0_wp, s8=0.0_wp, a2=6.7_wp)
case(p_dsd_b98_df)
param = d3_param(s6=0.07_wp, a1=0.0_wp, s8=0.0_wp, a2=3.7_wp)
case(p_dsd_bmk_df)
param = d3_param(s6=0.17_wp, a1=0.0_wp, s8=0.0_wp, a2=3.9_wp)
case(p_dsd_thcth_df)
param = d3_param(s6=0.39_wp, a1=0.0_wp, s8=0.0_wp, a2=4.8_wp)
case(p_dsd_hcth407_df)
param = d3_param(s6=0.53_wp, a1=0.0_wp, s8=0.0_wp, a2=5.0_wp)
case(p_dod_svwn5_df)
param = d3_param(s6=0.57_wp, a1=0.0_wp, s8=0.0_wp, a2=5.6_wp)
case(p_dod_blyp_df)
param = d3_param(s6=0.96_wp, a1=0.0_wp, s8=0.0_wp, a2=5.1_wp)
case(p_dod_pbe_df)
param = d3_param(s6=0.91_wp, a1=0.0_wp, s8=0.0_wp, a2=5.9_wp)
case(p_dod_pbep86_df)
param = d3_param(s6=0.72_wp, a1=0.0_wp, s8=0.0_wp, a2=5.4_wp)
case(p_dod_pbeb95_df)
param = d3_param(s6=0.71_wp, a1=0.0_wp, s8=0.0_wp, a2=6.0_wp)
case(p_dod_hsep86_df)
param = d3_param(s6=0.69_wp, a1=0.0_wp, s8=0.0_wp, a2=5.4_wp)
case(p_dod_pbehb95_df)
param = d3_param(s6=0.67_wp, a1=0.0_wp, s8=0.0_wp, a2=6.0_wp)
end select

if (present(s9)) then
Expand Down
25 changes: 23 additions & 2 deletions test/unit/test_param.f90
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -114,7 +114,14 @@ subroutine test_d3bj_mb01(error)
& "dm21", "dm21m", "dm21mc", "dm21mu", "dsdpbep86", "dsdpbeb95", "dsdpbe", &
& "dodscan66", "revdsdblyp", "revdsdpbep86", "revdsdpbeb95", "revdsdpbe", &
& "revdodblyp", "revdodpbep86", "revdodpbeb95", "revdodpbe", "pw91", "drpa75", &
& "scsdrpa75", "optscsdrpa75", "dsdpbedrpa75", "dsdpbep86drpa75"]
& "scsdrpa75", "optscsdrpa75", "dsdpbedrpa75", "dsdpbep86drpa75", "dsdpbep86_km11", &
& "drpa75_mrcc", "scsdrpa75_mrcc", "dsdsvwn5", "dsdsp86", "dsdslyp", "dsdspbe", &
& "dsdbvwn5", "dsdblyp_km13", "dsdbpbe", "dsdbp86", "dsdbpw91", "dsdbb95", &
& "dsdpbevwn5", "dsdpbelyp", "dsdpbepw91", "dsdpbehb95", "dsdpbehp86", &
& "dsdmpwlyp", "dsdmpwpw91", "dsdmpwp86", "dsdmpwpbe", "dsdmpwb95", "dsdhsepbe", &
& "dsdhsepw91", "dsdhsep86", "dsdhselyp", "dsdtpss", "dsdtpsstpss", "dsdtpssb95", &
& "dsdolyp", "dsdxlyp", "dsdxb95", "dsdb98", "dsdbmk", "dsdthcth", "dsdhcth407", &
& "dodsvwn5", "dodblyp", "dodpbe", "dodpbep86", "dodpbeb95", "dodhsep86", "dodpbehb95"]
real(wp), parameter :: ref(*) = [&
&-2.9551694676908012E-2_wp,-1.6638703086788331E-2_wp,-1.6725877716130381E-2_wp, &
&-3.3014429592265318E-2_wp,-2.2051435219996540E-2_wp,-3.3481565825316001E-2_wp, &
Expand Down Expand Up @@ -155,7 +162,21 @@ subroutine test_d3bj_mb01(error)
&-2.7103838130103503E-2_wp,-1.6794975103307797E-2_wp,-1.4460579192722246E-2_wp, &
&-2.1361659109385409E-2_wp,-9.7460845051874183E-3_wp,-2.8391262582808205E-2_wp, &
&-1.9116077511614916E-2_wp,-1.9252188823010906E-2_wp,-2.4371486479404614E-2_wp, &
&-2.2775959440262707E-02_wp]
&-2.2775959440262707E-2_wp,-1.3173453514111508E-2_wp,-2.8356523207498388E-2_wp, &
&-2.8356523207498388E-2_wp,-1.5040699501291652E-2_wp,-8.4730446664204769E-3_wp, &
&-9.8091518486684674E-3_wp,-9.7798508159701748E-3_wp,-2.6905355995708924E-2_wp, &
&-2.1623262868629957E-2_wp,-1.9597764351264244E-2_wp,-1.8581716550343332E-2_wp, &
&-1.9615520517321777E-2_wp,-1.4301725581560211E-2_wp,-2.5702259085751418E-2_wp, &
&-1.8966070619925963E-2_wp,-1.7848227739145565E-2_wp,-1.2302357180476200E-2_wp, &
&-1.5040699501291648E-2_wp,-1.9629301479961281E-2_wp,-1.9089864590394103E-2_wp, &
&-1.6663654510626937E-2_wp,-1.8981014496672229E-2_wp,-1.3172267842653015E-2_wp, &
&-1.7985718363464843E-2_wp,-1.8092724009544817E-2_wp,-1.5040699501291648E-2_wp, &
&-1.7642856390628806E-2_wp,-1.2388749800413754E-2_wp,-1.2388749800413754E-2_wp, &
&-6.2394376475324361E-3_wp,-2.6266438465903479E-2_wp,-2.0856132822458857E-2_wp, &
&-1.3803848373701565E-2_wp,-1.0144589478429857E-2_wp,-2.0904528949713987E-2_wp, &
&-2.3395356334306699E-2_wp,-2.7235779991786224E-2_wp,-1.8637388512470085E-2_wp, &
&-4.5692905041335857E-2_wp,-2.3906657015347409E-2_wp,-2.7313595202479946E-2_wp, &
&-1.7359235198347055E-2_wp,-2.6175528735709948E-2_wp,-1.6381250116750040E-2_wp]

call get_structure(mol, "MB16-43", "01")
do ii = 1, size(func)
Expand Down
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