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Commit ecb51bda authored by Martin Beseda's avatar Martin Beseda
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[FIX] Added an example data for ACSF2 example.

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He -2.7776836548889499 -0.59664109576218904 7.8600825042496698
He 4.5652363284856001 5.6040324482739603 1.1279122702627000
He -0.81532415833206795 6.0035968656181602 0.12673578329659599
He -6.0036727578689799 6.3892047473549800 -1.4375658618515701
21
-0.11311872964922300
He 1.0987956030346899 -1.1756179332189600 1.3790673597876799
He -1.1484070655479099 -1.1275800537652301 1.1125035208691101
He 3.4638522160679699 -1.2685312102755200 1.6669216098279001
He 0.77704063806616697 1.4260263627607099 3.6665113869472701
He 1.4232848553191999 1.1309247812018699 -1.1550884745491801
He 1.2466649392616000 -3.8834169520278299 -0.84869847503814599
He 0.75032800409902900 -3.5360095870411299 4.1027596306027103
He -4.7683406602863601 -3.0388878175161098 2.7976367576167300
He -4.0544105248157800 2.3119449303170101 1.5514418193370101
He 6.9650078490650502 0.98496934255290103 2.6477808787464099
He 6.6490294454485097 -2.7911675720539901 -1.2064816047739200
He -6.5030648549142001 -0.91078687006898895 -2.4594147056720899
He -4.0277622462563603 -6.0488958509878801 -2.2299487222392300
He 6.6161927816302804 2.2962711426881799 -2.7747833618535598
He -2.0493708874557601 -2.2217179676143100 -5.4276583089049604
He -2.8835675052505301 3.0121033491103799 -3.9969244530796302
He 3.7507667733723800 -1.7440483554289099 -5.5558992358023103
He -2.8275737703031698 -0.57386060589104604 7.8342191730505402
He 4.5377884156332096 5.6474343982497404 1.1333921688877000
He -0.80542547595161096 6.0301049492726602 0.11942826752295300
He -6.0281408334023796 6.4053001265057601 -1.4279419423285300
21
-0.11317511457164300
He 1.0994681252987499 -1.1625234911451201 1.4315809245637301
He -1.1646794916378600 -1.1364536984872500 1.1073245029625201
He 3.4438338606484602 -1.2669839530947000 1.6789285822082101
He 0.81896019435208400 1.4578449458967699 3.7236308080559000
He 1.4356058808723999 1.1298999570181301 -1.1471334150994299
He 1.2654913465730799 -3.8829488930113700 -0.86102158259004302
He 0.79814320097747804 -3.5092664089588599 4.1236083785160798
He -4.7394037223446501 -3.0250554157012899 2.8300130858622401
He -4.0999388832497203 2.2099950580628800 1.5280887750485499
He 6.9026709104060302 1.0190507989369899 2.5929640793295698
He 6.6255163276882900 -2.8297538760288399 -1.2040209755455000
He -6.5078838351727804 -0.90736601718533205 -2.4839622526898202
He -3.9615564181395300 -6.0408603721856204 -2.2488052907860601
He 6.6491014645444801 2.3215007910343899 -2.7921397534883998
He -2.0458896902905601 -2.2195502712671198 -5.4504995738673898
He -2.8871824532075401 2.9703972749583598 -3.9849411907642902
He 3.7203569213073600 -1.7399006972005899 -5.5215860554567602
He -2.7885198181766500 -0.57975834410391103 7.8139615371945101
He 4.4855685508904797 5.6593257357309197 1.1499136325694601
He -0.77996128504670603 6.0461080498250599 0.11375264572681600
He -6.0310806480563199 6.4576582568612801 -1.4425437838363500
src/examples/acsf2.cpp
+ 1
− 1
View file @ ecb51bda
......@@ -100,7 +100,7 @@ int main() {
elements[l4n::ELEMENT_SYMBOL::He] = &helium;
/* Read data */
l4n::XYZReader reader("C:\\Users\\krasd568\\Desktop\\4neuro\\lib4neuro\\HE21+T1.xyz");
l4n::XYZReader reader("../../data/HE21+T1.xyz");
reader.read();
std::cout << "Finished reading data" << std::endl;
......
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