Skip to content

Commit 6d1552f

Browse files
Copilotawvwgk
Copilot
and
awvwgk
committed
Restrict Skala functional to D3(BJ) only
Co-authored-by: awvwgk <28669218+awvwgk@users.noreply.github.com>
1 parent d8ffafd commit 6d1552f

4 files changed

Lines changed: 20 additions & 30 deletions

File tree

‎assets/parameters.toml‎

Lines changed: 0 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -617,10 +617,6 @@ d3.zero = {rs6=1.53, doi="10.1038/s43588-022-00371-5"}
617617

618618
[parameter.skala]
619619
d3.bj = {a1=0.3981, s8=1.9889, a2=4.4211, doi="10.1002/jcc.21759"}
620-
d3.zero = {rs6=1.261, s8=1.703, doi="10.1063/1.3382344"}
621-
d3.bjm = {a1=0.278672, s8=1.466677, a2=4.606311, doi="10.1021/acs.jpclett.6b00780"}
622-
d3.zerom = {rs6=1.338153, s8=1.532981, bet=0.013988, doi="10.1021/acs.jpclett.6b00780"}
623-
d3.op = {s6=1.0, s8=0.78311, a1=0.300, a2=4.25, bet=4.0, doi="10.1021/acs.jctc.7b00176"}
624620

625621
[citation."10.1063/1.3382344"] # DFT-D3(0)
626622
title = "A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu"

‎src/dftd3/param.f90‎

Lines changed: 4 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -842,8 +842,7 @@ subroutine get_zero_damping(param, method, error, s9, citation)
842842
case(p_tpss_df)
843843
param = d3_param(rs6=1.166_wp, s8=1.105_wp)
844844
doi = doi_dftd3_0
845-
case(p_b3lyp_df, p_b3lyp_g_df, p_dm21_df, p_dm21m_df, p_dm21mc_df, p_dm21mu_df, &
846-
& p_skala_df)
845+
case(p_b3lyp_df, p_b3lyp_g_df, p_dm21_df, p_dm21m_df, p_dm21mc_df, p_dm21mu_df)
847846
param = d3_param(rs6=1.261_wp, s8=1.703_wp)
848847
doi = doi_dftd3_0
849848
case(p_pbe0_df)
@@ -1100,8 +1099,7 @@ subroutine get_mrational_damping(param, method, error, s9,citation)
11001099
return
11011100
case(p_b2plyp_df)
11021101
param = d3_param(a1=0.486434_wp, s8=0.672820_wp, a2=3.656466_wp, s6=0.640000_wp)
1103-
case(p_b3lyp_df, p_b3lyp_g_df, p_dm21_df, p_dm21m_df, p_dm21mc_df, p_dm21mu_df, &
1104-
& p_skala_df)
1102+
case(p_b3lyp_df, p_b3lyp_g_df, p_dm21_df, p_dm21m_df, p_dm21mc_df, p_dm21mu_df)
11051103
param = d3_param(a1=0.278672_wp, s8=1.466677_wp, a2=4.606311_wp)
11061104
case(p_b97d_df)
11071105
param = d3_param(a1=0.240184_wp, s8=1.206988_wp, a2=3.864426_wp)
@@ -1149,8 +1147,7 @@ subroutine get_mzero_damping(param, method, error, s9, citation)
11491147
return
11501148
case(p_b2plyp_df)
11511149
param = d3_param(rs6=1.313134_wp, s8=0.717543_wp, bet=0.016035_wp, s6=0.640000_wp)
1152-
case(p_b3lyp_df, p_b3lyp_g_df, p_dm21_df, p_dm21m_df, p_dm21mc_df, p_dm21mu_df, &
1153-
& p_skala_df)
1150+
case(p_b3lyp_df, p_b3lyp_g_df, p_dm21_df, p_dm21m_df, p_dm21mc_df, p_dm21mu_df)
11541151
param = d3_param(rs6=1.338153_wp, s8=1.532981_wp, bet=0.013988_wp)
11551152
case(p_b97d_df)
11561153
param = d3_param(rs6=1.151808_wp, s8=1.020078_wp, bet=0.035964_wp)
@@ -1206,8 +1203,7 @@ subroutine get_optimizedpower_damping(param, method, error, s9, citation)
12061203
param = d3_param(s6=1.0_wp, s8=0.12467_wp, a1=0.575_wp, a2=3.000_wp, bet=10.0_wp)
12071204
case(p_blyp_df)
12081205
param = d3_param(s6=1.0_wp, s8=1.31867_wp, a1=0.425_wp, a2=3.50_wp, bet=2.0_wp)
1209-
case(p_b3lyp_df, p_b3lyp_g_df, p_dm21_df, p_dm21m_df, p_dm21mc_df, p_dm21mu_df, &
1210-
& p_skala_df)
1206+
case(p_b3lyp_df, p_b3lyp_g_df, p_dm21_df, p_dm21m_df, p_dm21mc_df, p_dm21mu_df)
12111207
param = d3_param(s6=1.0_wp, s8=0.78311_wp, a1=0.300_wp, a2=4.25_wp, bet=4.0_wp)
12121208
case(p_b97d_df)
12131209
param = d3_param(s6=1.0_wp, s8=1.46861_wp, a1=0.600_wp, a2=2.50_wp, bet=0.0_wp)

‎subprojects/.wraplock‎

Whitespace-only changes.

‎test/unit/test_param.f90‎

Lines changed: 16 additions & 18 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", "cf22d", "skala"]
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,-5.8016654989627144E-4_wp,-1.2109364912853944E-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", "cf22d", "skala"]
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,-5.7926845557257388E-4_wp,-1.5397269759240936E-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)
@@ -391,11 +391,11 @@ subroutine test_d3bjm_mb02(error)
391391

392392
integer :: ii
393393
character(len=*), parameter :: func(*) = [character(len=20)::&
394-
"b2plyp", "b3lyp", "b97d", "blyp", "bp", "pbe", "pbe0", "lcwpbe", "skala"]
394+
"b2plyp", "b3lyp", "b97d", "blyp", "bp", "pbe", "pbe0", "lcwpbe"]
395395
real(wp), parameter :: ref(*) = [&
396396
&-2.4496062549935024E-2_wp,-4.7306507711299510E-2_wp,-5.9503371130070551E-2_wp, &
397397
&-5.6673386960027376E-2_wp,-4.7342638767330296E-2_wp,-2.4952684302621722E-2_wp, &
398-
&-2.3521898974796757E-2_wp,-2.7484708182531545E-2_wp,-4.7306507711299510E-2_wp]
398+
&-2.3521898974796757E-2_wp,-2.7484708182531545E-2_wp]
399399

400400
call get_structure(mol, "MB16-43", "02")
401401
do ii = 1, size(func)
@@ -419,11 +419,11 @@ subroutine test_d3zerom_mb03(error)
419419
type(d3_param) :: inp
420420
integer :: ii
421421
character(len=*), parameter :: func(*) = [character(len=20)::&
422-
"b2plyp", "b3lyp", "b97d", "blyp", "bp", "pbe", "pbe0", "lcwpbe", "skala"]
422+
"b2plyp", "b3lyp", "b97d", "blyp", "bp", "pbe", "pbe0", "lcwpbe"]
423423
real(wp), parameter :: ref(*) = [&
424424
&-1.8298642060887996E-2_wp,-3.3517506681341125E-2_wp,-8.3081078831892127E-2_wp, &
425425
&-4.1380833998837407E-2_wp,-2.2212534670402604E-2_wp,-7.4973021425312925E-2_wp, &
426-
&-5.7366087952954614E-2_wp,-1.6369492826335569E-2_wp,-3.3517506681341125E-2_wp]
426+
&-5.7366087952954614E-2_wp,-1.6369492826335569E-2_wp]
427427

428428

429429
call get_structure(mol, "MB16-43", "03")
@@ -449,11 +449,11 @@ subroutine test_d3bjmatm_mb04(error)
449449

450450
integer :: ii
451451
character(len=*), parameter :: func(*) = [character(len=20)::&
452-
"b2plyp", "b3lyp", "b97d", "blyp", "bp", "pbe", "pbe0", "lcwpbe", "skala"]
452+
"b2plyp", "b3lyp", "b97d", "blyp", "bp", "pbe", "pbe0", "lcwpbe"]
453453
real(wp), parameter :: ref(*) = [&
454454
&-1.8210582708938286E-2_wp,-4.9517667234694238E-2_wp,-1.1799780932991713E-1_wp, &
455455
&-5.0481997336614820E-2_wp,-2.1296302814694204E-2_wp,-4.2996498228542929E-2_wp, &
456-
&-4.2021630904794396E-2_wp,-1.8994831113760144E-2_wp,-4.9517667234694238E-2_wp]
456+
&-4.2021630904794396E-2_wp,-1.8994831113760144E-2_wp]
457457

458458

459459
call get_structure(mol, "MB16-43", "04")
@@ -478,11 +478,11 @@ subroutine test_d3zeromatm_mb05(error)
478478
type(d3_param) :: inp
479479
integer :: ii
480480
character(len=*), parameter :: func(*) = [character(len=20)::&
481-
& "b2plyp", "b3lyp", "b97d", "blyp", "bp", "pbe", "pbe0", "lcwpbe", "skala"]
481+
& "b2plyp", "b3lyp", "b97d", "blyp", "bp", "pbe", "pbe0", "lcwpbe"]
482482
real(wp), parameter :: ref(*) = [&
483483
&-2.0123625206829979E-2_wp,-3.7721574372867127E-2_wp,-7.8081589749874739E-2_wp, &
484484
&-4.6609937658477547E-2_wp,-2.6471019009804603E-2_wp,-1.2081305036647522E-1_wp, &
485-
&-8.5996131518298685E-2_wp,-1.9517670998784716E-2_wp,-3.7721574372867127E-2_wp]
485+
&-8.5996131518298685E-2_wp,-1.9517670998784716E-2_wp]
486486

487487
call get_structure(mol, "MB16-43", "05")
488488
do ii = 1, size(func)
@@ -508,14 +508,13 @@ subroutine test_d3op_mb06(error)
508508
integer :: ii
509509
character(len=*), parameter :: func(*) = [character(len=20)::&
510510
& "pbe", "pbe0", "revtpss", "revtpssh", "blyp", "b3lyp", "b97d", "b3lyp", "b971", &
511-
& "revpbe", "revpbe0", "tpss", "tpssh", "ms2", "ms2h", "skala"]
511+
& "revpbe", "revpbe0", "tpss", "tpssh", "ms2", "ms2h"]
512512
real(wp), parameter :: ref(*) = [&
513513
&-8.5891879356226816E-3_wp,-1.1189585521489914E-2_wp,-6.6642513192637625E-3_wp, &
514514
&-6.6836852162675785E-3_wp,-2.8029636019647405E-2_wp,-1.6569059351798480E-2_wp, &
515515
&-5.0045344281734523E-2_wp,-1.6569059351798480E-2_wp,-2.0411405825821769E-2_wp, &
516516
&-4.9647291366122226E-2_wp,-3.1170803546237417E-2_wp,-8.6007550664757206E-3_wp, &
517-
&-8.2556637816396158E-3_wp,-3.9408761597590552E-3_wp,-7.0002355523013822E-3_wp, &
518-
&-1.6569059351798480E-2_wp]
517+
&-8.2556637816396158E-3_wp,-3.9408761597590552E-3_wp,-7.0002355523013822E-3_wp]
519518

520519
call get_structure(mol, "MB16-43", "06")
521520
do ii = 1, size(func)
@@ -540,14 +539,13 @@ subroutine test_d3opatm_mb07(error)
540539
integer :: ii
541540
character(len=*), parameter :: func(*) = [character(len=20)::&
542541
&"pbe", "pbe0", "revtpss", "revtpssh", "blyp", "b3lyp", "b97d", "b3lyp", "b971", &
543-
&"revpbe", "revpbe0", "tpss", "tpssh", "ms2", "ms2h", "skala"]
542+
&"revpbe", "revpbe0", "tpss", "tpssh", "ms2", "ms2h"]
544543
real(wp), parameter :: ref(*) = [&
545544
&-2.2127517310697481E-2_wp,-2.8136226523866572E-2_wp,-1.2454661288657357E-2_wp, &
546545
&-1.3483016246834175E-2_wp,-6.4438026481408256E-2_wp,-4.2243577071262313E-2_wp, &
547546
&-9.2952134273516937E-2_wp,-4.2243577071262313E-2_wp,-4.6977205030535207E-2_wp, &
548547
&-9.2179068206361112E-2_wp,-5.6249707420366557E-2_wp,-1.8481081447338607E-2_wp, &
549-
&-1.7632416675380274E-2_wp,-7.8454173753530632E-3_wp,-1.4068302146268733E-2_wp, &
550-
&-4.2243577071262313E-2_wp]
548+
&-1.7632416675380274E-2_wp,-7.8454173753530632E-3_wp,-1.4068302146268733E-2_wp]
551549

552550

553551
call get_structure(mol, "MB16-43", "05")

0 commit comments

Comments
 (0)