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GFN-FF reparameterization for lanthanides and extension to actinides (g…
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…rimme-lab#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 committed 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)
Expand Down
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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