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GFN-FF reparameterization for lanthanides and extension to actinides (#…
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…1103)

enables GFN-FF calculations for systems including elements up to lawrencium (103).
performance has been improved for lanthanides.
neighbor list can be manually adjusted via the detailed input file
unit tests have been added to test Ln/An energies, gradients, and the Ln/An-H neighbor list setup.
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@Thomas3R
Thomas3R authored Sep 18, 2024
1 parent c403cd1 commit 1779d8a
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17 changes: 17 additions & 0 deletions .param_gfnff.xtb
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Expand Up @@ -84,3 +84,20 @@
84 1.236314 0.076708 0.019269 2.067331 0.192274 0.557520 0.322666 0.415042 0.307481 0.144762 0.767979
85 1.310129 0.000273 0.074803 2.228923 0.127706 0.563373 0.333641 1.259822 0.316447 0.231884 0.536799
86 1.157380 -0.068929 0.016657 1.874218 0.086756 0.484713 0.434163 0.400000 0.400000 0.400000 0.500000
87 0.789115 0.485375 -0.024950 0.977079 0.150000 0.574626 0.302575 0.032198 0.000000 0.090741 0.000000
88 0.798704 0.416264 -0.033006 0.770260 0.150000 0.560506 0.163290 0.036663 0.000000 0.076783 0.000000
89 1.053384 -0.009993 0.065498 0.717658 0.370682 0.682723 0.187645 0.281449 0.078710 0.310896 0.122336
90 1.056040 -0.010075 0.058290 0.732120 0.368511 0.684824 0.190821 0.280526 0.079266 0.309131 0.131176
91 1.058772 -0.010138 0.052304 0.743405 0.366339 0.686925 0.193998 0.279603 0.079822 0.307367 0.140015
92 1.061580 -0.010179 0.047540 0.751515 0.364168 0.689026 0.197174 0.278680 0.080379 0.305602 0.148855
93 1.064463 -0.010201 0.043999 0.756447 0.361996 0.691127 0.200351 0.277757 0.080935 0.303838 0.157695
94 1.067422 -0.010201 0.041680 0.758203 0.359825 0.693228 0.203527 0.276834 0.081491 0.302073 0.166534
95 1.070456 -0.010182 0.040584 0.756783 0.357654 0.695329 0.206703 0.275911 0.082047 0.300309 0.175374
96 1.073566 -0.010141 0.040710 0.752186 0.355482 0.697430 0.209880 0.274988 0.082603 0.298544 0.184214
97 1.076751 -0.010080 0.042058 0.744413 0.353311 0.699531 0.213056 0.274065 0.083159 0.296779 0.193053
98 1.080012 -0.009999 0.044628 0.733463 0.351139 0.701631 0.216233 0.273142 0.083716 0.295015 0.201893
99 1.083349 -0.009897 0.048421 0.719337 0.348968 0.703732 0.219409 0.272219 0.084272 0.293250 0.210733
100 1.086761 -0.009775 0.053436 0.702034 0.346797 0.705833 0.222585 0.271296 0.084828 0.291486 0.219572
101 1.090249 -0.009632 0.059674 0.681554 0.344625 0.707934 0.225762 0.270373 0.085384 0.289721 0.228412
102 1.093812 -0.009468 0.067134 0.657898 0.342454 0.710035 0.228938 0.269450 0.085940 0.287957 0.237252
103 1.097451 -0.009284 0.075816 0.631066 0.340282 0.712136 0.232115 0.268528 0.086496 0.286192 0.246091
141 changes: 78 additions & 63 deletions src/approxrab.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -22,71 +22,86 @@ module xtb_approxrab
public :: pbc_approx_rab, approx_rab, approx_bonds

! parameter blocks
real(wp),private, dimension(86) :: cnfak
real(wp),private, dimension(86) :: r0
real(wp),private, dimension(86) :: en
real(wp),private, dimension(103) :: cnfak
real(wp),private, dimension(103) :: r0
real(wp),private, dimension(103) :: en
real(wp),private, dimension(4,2):: p
! START PARAMETER--------------------------------------------------
data en /&
2.30085633_wp, 2.78445145_wp, 1.52956084_wp, 1.51714704_wp, 2.20568300_wp,&
2.49640820_wp, 2.81007174_wp, 4.51078438_wp, 4.67476223_wp, 3.29383610_wp,&
2.84505365_wp, 2.20047950_wp, 2.31739628_wp, 2.03636974_wp, 1.97558064_wp,&
2.13446570_wp, 2.91638164_wp, 1.54098156_wp, 2.91656301_wp, 2.26312147_wp,&
2.25621439_wp, 1.32628677_wp, 2.27050569_wp, 1.86790977_wp, 2.44759456_wp,&
2.49480042_wp, 2.91545568_wp, 3.25897750_wp, 2.68723778_wp, 1.86132251_wp,&
2.01200832_wp, 1.97030722_wp, 1.95495427_wp, 2.68920990_wp, 2.84503857_wp,&
2.61591858_wp, 2.64188286_wp, 2.28442252_wp, 1.33011187_wp, 1.19809388_wp,&
1.89181390_wp, 2.40186898_wp, 1.89282464_wp, 3.09963488_wp, 2.50677823_wp,&
2.61196704_wp, 2.09943450_wp, 2.66930105_wp, 1.78349472_wp, 2.09634533_wp,&
2.00028974_wp, 1.99869908_wp, 2.59072029_wp, 2.54497829_wp, 2.52387890_wp,&
2.30204667_wp, 1.60119300_wp, 2.00000000_wp, 2.00000000_wp, 2.00000000_wp,&
2.00000000_wp, 2.00000000_wp, 2.00000000_wp, 2.00000000_wp, 2.00000000_wp,&
2.00000000_wp, 2.00000000_wp, 2.00000000_wp, 2.00000000_wp, 2.00000000_wp,&
2.00000000_wp, 2.30089349_wp, 1.75039077_wp, 1.51785130_wp, 2.62972945_wp,&
2.75372921_wp, 2.62540906_wp, 2.55860939_wp, 3.32492356_wp, 2.65140898_wp,&
1.52014458_wp, 2.54984804_wp, 1.72021963_wp, 2.69303422_wp, 1.81031095_wp,&
2.34224386_wp&
/
data r0 /&
0.55682207_wp, 0.80966997_wp, 2.49092101_wp, 1.91705642_wp, 1.35974851_wp,&
0.98310699_wp, 0.98423007_wp, 0.76716063_wp, 1.06139799_wp, 1.17736822_wp,&
2.85570926_wp, 2.56149012_wp, 2.31673425_wp, 2.03181740_wp, 1.82568535_wp,&
1.73685958_wp, 1.97498207_wp, 2.00136196_wp, 3.58772537_wp, 2.68096221_wp,&
2.23355957_wp, 2.33135502_wp, 2.15870365_wp, 2.10522128_wp, 2.16376162_wp,&
2.10804037_wp, 1.96460045_wp, 2.00476257_wp, 2.22628712_wp, 2.43846700_wp,&
2.39408483_wp, 2.24245792_wp, 2.05751204_wp, 2.15427677_wp, 2.27191920_wp,&
2.19722638_wp, 3.80910350_wp, 3.26020971_wp, 2.99716916_wp, 2.71707818_wp,&
2.34950167_wp, 2.11644818_wp, 2.47180659_wp, 2.32198800_wp, 2.32809515_wp,&
2.15244869_wp, 2.55958313_wp, 2.59141300_wp, 2.62030465_wp, 2.39935278_wp,&
2.56912355_wp, 2.54374096_wp, 2.56914830_wp, 2.53680807_wp, 4.24537037_wp,&
3.66542289_wp, 3.19903011_wp, 2.80000000_wp, 2.80000000_wp, 2.80000000_wp,&
2.80000000_wp, 2.80000000_wp, 2.80000000_wp, 2.80000000_wp, 2.80000000_wp,&
2.80000000_wp, 2.80000000_wp, 2.80000000_wp, 2.80000000_wp, 2.80000000_wp,&
2.80000000_wp, 2.34880037_wp, 2.37597108_wp, 2.49067697_wp, 2.14100577_wp,&
2.33473532_wp, 2.19498900_wp, 2.12678348_wp, 2.34895048_wp, 2.33422774_wp,&
2.86560827_wp, 2.62488837_wp, 2.88376127_wp, 2.75174124_wp, 2.83054552_wp,&
2.63264944_wp&
/
data cnfak /&
0.17957827_wp, 0.25584045_wp,-0.02485871_wp, 0.00374217_wp, 0.05646607_wp,&
0.10514203_wp, 0.09753494_wp, 0.30470380_wp, 0.23261783_wp, 0.36752208_wp,&
0.00131819_wp,-0.00368122_wp,-0.01364510_wp, 0.04265789_wp, 0.07583916_wp,&
0.08973207_wp,-0.00589677_wp, 0.13689929_wp,-0.01861307_wp, 0.11061699_wp,&
0.10201137_wp, 0.05426229_wp, 0.06014681_wp, 0.05667719_wp, 0.02992924_wp,&
0.03764312_wp, 0.06140790_wp, 0.08563465_wp, 0.03707679_wp, 0.03053526_wp,&
-0.00843454_wp, 0.01887497_wp, 0.06876354_wp, 0.01370795_wp,-0.01129196_wp,&
0.07226529_wp, 0.01005367_wp, 0.01541506_wp, 0.05301365_wp, 0.07066571_wp,&
0.07637611_wp, 0.07873977_wp, 0.02997732_wp, 0.04745400_wp, 0.04582912_wp,&
0.10557321_wp, 0.02167468_wp, 0.05463616_wp, 0.05370913_wp, 0.05985441_wp,&
0.02793994_wp, 0.02922983_wp, 0.02220438_wp, 0.03340460_wp,-0.04110969_wp,&
-0.01987240_wp, 0.07260201_wp, 0.07700000_wp, 0.07700000_wp, 0.07700000_wp,&
0.07700000_wp, 0.07700000_wp, 0.07700000_wp, 0.07700000_wp, 0.07700000_wp,&
0.07700000_wp, 0.07700000_wp, 0.07700000_wp, 0.07700000_wp, 0.07700000_wp,&
0.07700000_wp, 0.08379100_wp, 0.07314553_wp, 0.05318438_wp, 0.06799334_wp,&
0.04671159_wp, 0.06758819_wp, 0.09488437_wp, 0.07556405_wp, 0.13384502_wp,&
0.03203572_wp, 0.04235009_wp, 0.03153769_wp,-0.00152488_wp, 0.02714675_wp,&
0.04800662_wp&
/
data en /&
2.30085633, 2.78445145, 1.52956084, 1.51714704, 2.20568300,&
2.49640820, 2.81007174, 4.51078438, 4.67476223, 3.29383610,&
2.84505365, 2.20047950, 2.31739628, 2.03636974, 1.97558064,&
2.13446570, 2.91638164, 1.54098156, 2.91656301, 2.26312147,&
2.25621439, 1.32628677, 2.27050569, 1.86790977, 2.44759456,&
2.49480042, 2.91545568, 3.25897750, 2.68723778, 1.86132251,&
2.01200832, 1.97030722, 1.95495427, 2.68920990, 2.84503857,&
2.61591858, 2.64188286, 2.28442252, 1.33011187, 1.19809388,&
1.89181390, 2.40186898, 1.89282464, 3.09963488, 2.50677823,&
2.61196704, 2.09943450, 2.66930105, 1.78349472, 2.09634533,&
2.00028974, 1.99869908, 2.59072029, 2.54497829, 2.52387890,&
2.30204667, 1.60119300, 2.00000000, 2.00000000, 2.00000000,& ! 60
2.00000000, 2.00000000, 2.00000000, 2.00000000, 2.00000000,&
2.00000000, 2.00000000, 2.00000000, 2.00000000, 2.00000000,& ! 70
2.00000000, 2.30089349, 1.75039077, 1.51785130, 2.62972945,&
2.75372921, 2.62540906, 2.55860939, 3.32492356, 2.65140898,& ! 80
1.52014458, 2.54984804, 1.72021963, 2.69303422, 1.81031095,&
2.34224386,&
2.52387890,&
2.30204667, 1.60119300, 2.00000000, 2.00000000, 2.00000000,& ! 92
2.00000000, 2.00000000, 2.00000000, 2.00000000, 2.00000000,&
2.00000000, 2.00000000, 2.00000000, 2.00000000, 2.00000000,& ! 102
2.00000000&
/
data r0 /&
0.55682207, 0.80966997, 2.49092101, 1.91705642, 1.35974851,&
0.98310699, 0.98423007, 0.76716063, 1.06139799, 1.17736822,& ! 10
2.85570926, 2.56149012, 2.31673425, 2.03181740, 1.82568535,&
1.73685958, 1.97498207, 2.00136196, 3.58772537, 2.68096221,& ! 20
2.23355957, 2.33135502, 2.15870365, 2.10522128, 2.16376162,&
2.10804037, 1.96460045, 2.00476257, 2.22628712, 2.43846700,& ! 30
2.39408483, 2.24245792, 2.05751204, 2.15427677, 2.27191920,&
2.19722638, 3.80910350, 3.26020971, 2.99716916, 2.71707818,& ! 40
2.34950167, 2.11644818, 2.47180659, 2.32198800, 2.32809515,&
2.15244869, 2.55958313, 2.59141300, 2.62030465, 2.39935278,& ! 50
2.56912355, 2.54374096, 2.56914830, 2.53680807, 4.24537037,&
3.66542289, 3.22480000, 3.21280000, 3.10550000, 3.10200000,& ! 60
3.10840000, 3.14030000, 3.06390000, 3.10730000, 3.10000000,&
3.11910000, 3.10760000, 3.13740000, 3.09740000, 2.92860000,&
3.05880000, 2.34880037, 2.37597108, 2.49067697, 2.14100577,&
2.33473532, 2.19498900, 2.12678348, 2.34895048, 2.33422774,&
2.86560827, 2.62488837, 2.88376127, 2.75174124, 2.83054552,&
2.63264944,&
4.24537037,&
3.66542289, 4.20000000, 4.20000000, 4.20000000, 4.20000000,& ! 92
4.20000000, 4.20000000, 4.20000000, 4.20000000, 4.20000000,&
4.20000000, 4.20000000, 4.20000000, 4.20000000, 4.20000000,& ! 102
4.20000000&
/
data cnfak /&
0.17957827, 0.25584045,-0.02485871, 0.00374217, 0.05646607,&
0.10514203, 0.09753494, 0.30470380, 0.23261783, 0.36752208,&
0.00131819,-0.00368122,-0.01364510, 0.04265789, 0.07583916,&
0.08973207,-0.00589677, 0.13689929,-0.01861307, 0.11061699,&
0.10201137, 0.05426229, 0.06014681, 0.05667719, 0.02992924,&
0.03764312, 0.06140790, 0.08563465, 0.03707679, 0.03053526,&
-0.00843454, 0.01887497, 0.06876354, 0.01370795,-0.01129196,&
0.07226529, 0.01005367, 0.01541506, 0.05301365, 0.07066571,&
0.07637611, 0.07873977, 0.02997732, 0.04745400, 0.04582912,&
0.10557321, 0.02167468, 0.05463616, 0.05370913, 0.05985441,& ! 60
0.02793994, 0.02922983, 0.02220438, 0.03340460,-0.04110969,&
-0.01987240, 0.07260201, 0.07700000, 0.07700000, 0.07700000,& ! 70
0.07700000, 0.07700000, 0.07700000, 0.07700000, 0.07700000,&
0.07700000, 0.07700000, 0.07700000, 0.07700000, 0.07700000,& ! 80
0.07700000, 0.08379100, 0.07314553, 0.05318438, 0.06799334,&
0.04671159, 0.06758819, 0.09488437, 0.07556405, 0.13384502,& ! 90
0.03203572, 0.04235009, 0.03153769,-0.00152488, 0.02714675,&
0.04800662,&
0.04582912,&
0.10557321, 0.02167468, 0.05463616, 0.05370913, 0.05985441,& ! 92
0.02793994, 0.02922983, 0.02220438, 0.03340460,-0.04110969,&
-0.01987240, 0.07260201, 0.07700000, 0.07700000, 0.07700000,& ! 102
0.07700000&
/
! END PARAMETER-----------------------------------------------------

! global EN polynomial parameter (NOTE: x 10^3)
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2 changes: 1 addition & 1 deletion src/geoopt_driver.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -162,7 +162,7 @@ subroutine geometry_optimization &
! create new Limited-memory BFGS optimizer
call new_lbfgs_optimizer(lbfgs_opt, env, opt_input, filter)
! run optimization
call relax_pbc(lbfgs_opt, env, mol, wfn, calc, filter, printlevel)
call relax_pbc(lbfgs_opt, env, mol, wfn, calc, filter, printlevel, fail)
case(p_engine_inertial)
call fire & ! FIRE !
&(env,ilog,mol,wfn,calc, &
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1 change: 1 addition & 0 deletions src/gfnff/gdisp0.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -130,6 +130,7 @@ subroutine weight_references_d4(dispm, nat, atoms, wf, cn, gwvec, gwdcn)
norm = norm + gw
dnorm = dnorm + 2*wf*(dispm%cn(iref, ati) - cn(iat)) * gw
end do
if (norm.eq.0.0_wp) cycle
norm = 1.0_wp / norm
do iref = 1, dispm%nref(ati)
expw = weight_cn(wf, cn(iat), dispm%cn(iref, ati))
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