Action_Thermostats
Add_AtomRandomPerturbation
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChangeBugEmailaddress
ChemicalSpaceEvaluator
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_oldresults
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Rev | Line | |
---|
[0b990d] | 1 | basis: (
|
---|
| 2 | hydrogen: "pc-1": [
|
---|
| 3 | (type: [am=s]
|
---|
| 4 | {exp coef:0} = {
|
---|
| 5 | 0.12252e+02 0.22822e-01
|
---|
| 6 | 0.18687e+01 0.15564e+00
|
---|
| 7 | 0.41821e+00 0.48898e+00
|
---|
| 8 | })
|
---|
| 9 | (type: [am=s]
|
---|
| 10 | {exp coef:0} = {
|
---|
| 11 | 0.10610e+00 0.10000e+01
|
---|
| 12 | })
|
---|
| 13 | (type: [am=p]
|
---|
| 14 | {exp coef:0} = {
|
---|
| 15 | 0.10000e+01 0.10000e+01
|
---|
| 16 | })
|
---|
| 17 | ]
|
---|
| 18 | carbon: "pc-1": [
|
---|
| 19 | (type: [am=s]
|
---|
| 20 | {exp coef:0} = {
|
---|
| 21 | 0.12526e+04 0.55734e-02
|
---|
| 22 | 0.18857e+03 0.41492e-01
|
---|
| 23 | 0.42839e+02 0.18263e+00
|
---|
| 24 | 0.11818e+02 0.46118e+00
|
---|
| 25 | 0.35567e+01 0.44940e+00
|
---|
| 26 | })
|
---|
| 27 | (type: [am=s]
|
---|
| 28 | {exp coef:0} = {
|
---|
| 29 | 0.18857e+03 0.27745e-03
|
---|
| 30 | 0.42839e+02 0.25602e-02
|
---|
| 31 | 0.11818e+02 0.33485e-01
|
---|
| 32 | 0.35567e+01 0.87579e-01
|
---|
| 33 | 0.54258e+00 -0.53739e+00
|
---|
| 34 | })
|
---|
| 35 | (type: [am=s]
|
---|
| 36 | {exp coef:0} = {
|
---|
| 37 | 0.16058e+00 0.10000e+01
|
---|
| 38 | })
|
---|
| 39 | (type: [am=p]
|
---|
| 40 | {exp coef:0} = {
|
---|
| 41 | 0.91426e+01 0.44464e-01
|
---|
| 42 | 0.19298e+01 0.22886e+00
|
---|
| 43 | 0.52522e+00 0.51223e+00
|
---|
| 44 | })
|
---|
| 45 | (type: [am=p]
|
---|
| 46 | {exp coef:0} = {
|
---|
| 47 | 0.13608e+00 0.10000e+01
|
---|
| 48 | })
|
---|
| 49 | (type: [(am=d puream=1)]
|
---|
| 50 | {exp coef:0} = {
|
---|
| 51 | 0.80000e+00 0.10000e+01
|
---|
| 52 | })
|
---|
| 53 | ]
|
---|
| 54 | nitrogen: "pc-1": [
|
---|
| 55 | (type: [am=s]
|
---|
| 56 | {exp coef:0} = {
|
---|
| 57 | 0.17422e+04 0.54603e-02
|
---|
| 58 | 0.26221e+03 0.40706e-01
|
---|
| 59 | 0.59585e+02 0.18038e+00
|
---|
| 60 | 0.16489e+02 0.46009e+00
|
---|
| 61 | 0.49945e+01 0.45173e+00
|
---|
| 62 | })
|
---|
| 63 | (type: [am=s]
|
---|
| 64 | {exp coef:0} = {
|
---|
| 65 | 0.26221e+03 0.30104e-03
|
---|
| 66 | 0.59585e+02 0.25511e-02
|
---|
| 67 | 0.16489e+02 0.34900e-01
|
---|
| 68 | 0.49945e+01 0.87429e-01
|
---|
| 69 | 0.78673e+00 -0.52660e+00
|
---|
| 70 | })
|
---|
| 71 | (type: [am=s]
|
---|
| 72 | {exp coef:0} = {
|
---|
| 73 | 0.22837e+00 0.10000e+01
|
---|
| 74 | })
|
---|
| 75 | (type: [am=p]
|
---|
| 76 | {exp coef:0} = {
|
---|
| 77 | 0.13132e+02 0.45515e-01
|
---|
| 78 | 0.28108e+01 0.23740e+00
|
---|
| 79 | 0.76351e+00 0.51392e+00
|
---|
| 80 | })
|
---|
| 81 | (type: [am=p]
|
---|
| 82 | {exp coef:0} = {
|
---|
| 83 | 0.19560e+00 0.10000e+01
|
---|
| 84 | })
|
---|
| 85 | (type: [(am=d puream=1)]
|
---|
| 86 | {exp coef:0} = {
|
---|
| 87 | 0.90000e+00 0.10000e+01
|
---|
| 88 | })
|
---|
| 89 | ]
|
---|
| 90 | oxygen: "pc-1": [
|
---|
| 91 | (type: [am=s]
|
---|
| 92 | {exp coef:0} = {
|
---|
| 93 | 0.23067e+04 0.53938e-02
|
---|
| 94 | 0.34715e+03 0.40244e-01
|
---|
| 95 | 0.78890e+02 0.17921e+00
|
---|
| 96 | 0.21876e+02 0.45968e+00
|
---|
| 97 | 0.66646e+01 0.45241e+00
|
---|
| 98 | })
|
---|
| 99 | (type: [am=s]
|
---|
| 100 | {exp coef:0} = {
|
---|
| 101 | 0.34715e+03 0.31840e-03
|
---|
| 102 | 0.78890e+02 0.25952e-02
|
---|
| 103 | 0.21876e+02 0.36317e-01
|
---|
| 104 | 0.66646e+01 0.88039e-01
|
---|
| 105 | 0.10669e+01 -0.53589e+00
|
---|
| 106 | })
|
---|
| 107 | (type: [am=s]
|
---|
| 108 | {exp coef:0} = {
|
---|
| 109 | 0.30700e+00 0.10000e+01
|
---|
| 110 | })
|
---|
| 111 | (type: [am=p]
|
---|
| 112 | {exp coef:0} = {
|
---|
| 113 | 0.17022e+02 0.48906e-01
|
---|
| 114 | 0.36838e+01 0.24878e+00
|
---|
| 115 | 0.99234e+00 0.51295e+00
|
---|
| 116 | })
|
---|
| 117 | (type: [am=p]
|
---|
| 118 | {exp coef:0} = {
|
---|
| 119 | 0.24487e+00 0.10000e+01
|
---|
| 120 | })
|
---|
| 121 | (type: [(am=d puream=1)]
|
---|
| 122 | {exp coef:0} = {
|
---|
| 123 | 0.10000e+01 0.10000e+01
|
---|
| 124 | })
|
---|
| 125 | ]
|
---|
| 126 | fluorine: "pc-1": [
|
---|
| 127 | (type: [am=s]
|
---|
| 128 | {exp coef:0} = {
|
---|
| 129 | 0.29546e+04 0.53336e-02
|
---|
| 130 | 0.44462e+03 0.39824e-01
|
---|
| 131 | 0.10105e+03 0.17802e+00
|
---|
| 132 | 0.28068e+02 0.45910e+00
|
---|
| 133 | 0.85837e+01 0.45358e+00
|
---|
| 134 | })
|
---|
| 135 | (type: [am=s]
|
---|
| 136 | {exp coef:0} = {
|
---|
| 137 | 0.44462e+03 0.33106e-03
|
---|
| 138 | 0.10105e+03 0.26085e-02
|
---|
| 139 | 0.28068e+02 0.37216e-01
|
---|
| 140 | 0.85837e+01 0.88336e-01
|
---|
| 141 | 0.13986e+01 -0.53303e+00
|
---|
| 142 | })
|
---|
| 143 | (type: [am=s]
|
---|
| 144 | {exp coef:0} = {
|
---|
| 145 | 0.39969e+00 0.10000e+01
|
---|
| 146 | })
|
---|
| 147 | (type: [am=p]
|
---|
| 148 | {exp coef:0} = {
|
---|
| 149 | 0.21883e+02 0.50238e-01
|
---|
| 150 | 0.47769e+01 0.25374e+00
|
---|
| 151 | 0.12823e+01 0.51223e+00
|
---|
| 152 | })
|
---|
| 153 | (type: [am=p]
|
---|
| 154 | {exp coef:0} = {
|
---|
| 155 | 0.31127e+00 0.10000e+01
|
---|
| 156 | })
|
---|
| 157 | (type: [(am=d puream=1)]
|
---|
| 158 | {exp coef:0} = {
|
---|
| 159 | 0.11000e+01 0.10000e+01
|
---|
| 160 | })
|
---|
| 161 | ]
|
---|
| 162 | silicon: "pc-1": [
|
---|
| 163 | (type: [am=s]
|
---|
| 164 | {exp coef:0} = {
|
---|
| 165 | 0.41263e+05 0.60948e-03
|
---|
| 166 | 0.61896e+04 0.47040e-02
|
---|
| 167 | 0.14087e+04 0.24136e-01
|
---|
| 168 | 0.39877e+03 0.92762e-01
|
---|
| 169 | 0.12969e+03 0.26047e+00
|
---|
| 170 | 0.46425e+02 0.44181e+00
|
---|
| 171 | 0.17455e+02 0.30755e+00
|
---|
| 172 | 0.42222e+01 0.29197e-01
|
---|
| 173 | })
|
---|
| 174 | (type: [am=s]
|
---|
| 175 | {exp coef:0} = {
|
---|
| 176 | 0.61896e+04 -0.22459e-04
|
---|
| 177 | 0.14087e+04 -0.41760e-04
|
---|
| 178 | 0.39877e+03 -0.18570e-02
|
---|
| 179 | 0.12969e+03 -0.95113e-02
|
---|
| 180 | 0.46425e+02 -0.65800e-01
|
---|
| 181 | 0.17455e+02 -0.77546e-01
|
---|
| 182 | 0.42222e+01 0.50303e+00
|
---|
| 183 | 0.14933e+01 0.63824e+00
|
---|
| 184 | })
|
---|
| 185 | (type: [am=s]
|
---|
| 186 | {exp coef:0} = {
|
---|
| 187 | 0.39877e+03 0.74278e-04
|
---|
| 188 | 0.12969e+03 0.74023e-03
|
---|
| 189 | 0.46425e+02 0.40107e-02
|
---|
| 190 | 0.17455e+02 0.80137e-02
|
---|
| 191 | 0.42222e+01 -0.74091e-01
|
---|
| 192 | 0.14933e+01 -0.21382e+00
|
---|
| 193 | 0.27174e+00 0.61263e+00
|
---|
| 194 | })
|
---|
| 195 | (type: [am=s]
|
---|
| 196 | {exp coef:0} = {
|
---|
| 197 | 0.98502e-01 0.10000e+01
|
---|
| 198 | })
|
---|
| 199 | (type: [am=p]
|
---|
| 200 | {exp coef:0} = {
|
---|
| 201 | 0.31073e+03 0.41198e-02
|
---|
| 202 | 0.72823e+02 0.31981e-01
|
---|
| 203 | 0.22985e+02 0.13224e+00
|
---|
| 204 | 0.83213e+01 0.32779e+00
|
---|
| 205 | 0.31353e+01 0.45107e+00
|
---|
| 206 | 0.11693e+01 0.26345e+00
|
---|
| 207 | })
|
---|
| 208 | (type: [am=p]
|
---|
| 209 | {exp coef:0} = {
|
---|
| 210 | 0.72823e+02 0.12637e-03
|
---|
| 211 | 0.22985e+02 -0.10252e-02
|
---|
| 212 | 0.83213e+01 -0.21337e-02
|
---|
| 213 | 0.31353e+01 -0.18774e-01
|
---|
| 214 | 0.11693e+01 0.57528e-01
|
---|
| 215 | 0.29281e+00 0.53571e+00
|
---|
| 216 | })
|
---|
| 217 | (type: [am=p]
|
---|
| 218 | {exp coef:0} = {
|
---|
| 219 | 0.82704e-01 0.10000e+01
|
---|
| 220 | })
|
---|
| 221 | (type: [(am=d puream=1)]
|
---|
| 222 | {exp coef:0} = {
|
---|
| 223 | 0.45000e+00 0.10000e+01
|
---|
| 224 | })
|
---|
| 225 | ]
|
---|
| 226 | phosphorus: "pc-1": [
|
---|
| 227 | (type: [am=s]
|
---|
| 228 | {exp coef:0} = {
|
---|
| 229 | 0.48073e+05 0.59919e-03
|
---|
| 230 | 0.72114e+04 0.46241e-02
|
---|
| 231 | 0.16417e+04 0.23724e-01
|
---|
| 232 | 0.46492e+03 0.91303e-01
|
---|
| 233 | 0.15128e+03 0.25750e+00
|
---|
| 234 | 0.54189e+02 0.44080e+00
|
---|
| 235 | 0.20397e+02 0.31175e+00
|
---|
| 236 | 0.50241e+01 0.31118e-01
|
---|
| 237 | })
|
---|
| 238 | (type: [am=s]
|
---|
| 239 | {exp coef:0} = {
|
---|
| 240 | 0.72114e+04 -0.21309e-04
|
---|
| 241 | 0.16417e+04 -0.44215e-04
|
---|
| 242 | 0.46492e+03 -0.18221e-02
|
---|
| 243 | 0.15128e+03 -0.96366e-02
|
---|
| 244 | 0.54189e+02 -0.66072e-01
|
---|
| 245 | 0.20397e+02 -0.81824e-01
|
---|
| 246 | 0.50241e+01 0.49850e+00
|
---|
| 247 | 0.18246e+01 0.64492e+00
|
---|
| 248 | })
|
---|
| 249 | (type: [am=s]
|
---|
| 250 | {exp coef:0} = {
|
---|
| 251 | 0.16417e+04 0.71340e-05
|
---|
| 252 | 0.46492e+03 0.84500e-04
|
---|
| 253 | 0.15128e+03 0.85919e-03
|
---|
| 254 | 0.54189e+02 0.46478e-02
|
---|
| 255 | 0.20397e+02 0.95811e-02
|
---|
| 256 | 0.50241e+01 -0.84066e-01
|
---|
| 257 | 0.18246e+01 -0.23124e+00
|
---|
| 258 | 0.35871e+00 0.62350e+00
|
---|
| 259 | })
|
---|
| 260 | (type: [am=s]
|
---|
| 261 | {exp coef:0} = {
|
---|
| 262 | 0.12887e+00 0.10000e+01
|
---|
| 263 | })
|
---|
| 264 | (type: [am=p]
|
---|
| 265 | {exp coef:0} = {
|
---|
| 266 | 0.36624e+03 0.40977e-02
|
---|
| 267 | 0.85931e+02 0.31956e-01
|
---|
| 268 | 0.27172e+02 0.13326e+00
|
---|
| 269 | 0.98685e+01 0.33228e+00
|
---|
| 270 | 0.37533e+01 0.45335e+00
|
---|
| 271 | 0.14302e+01 0.25058e+00
|
---|
| 272 | })
|
---|
| 273 | (type: [am=p]
|
---|
| 274 | {exp coef:0} = {
|
---|
| 275 | 0.85931e+02 0.12506e-03
|
---|
| 276 | 0.27172e+02 -0.12166e-02
|
---|
| 277 | 0.98685e+01 -0.31813e-02
|
---|
| 278 | 0.37533e+01 -0.21475e-01
|
---|
| 279 | 0.14302e+01 0.69991e-01
|
---|
| 280 | 0.38653e+00 0.56081e+00
|
---|
| 281 | })
|
---|
| 282 | (type: [am=p]
|
---|
| 283 | {exp coef:0} = {
|
---|
| 284 | 0.11146e+00 0.10000e+01
|
---|
| 285 | })
|
---|
| 286 | (type: [(am=d puream=1)]
|
---|
| 287 | {exp coef:0} = {
|
---|
| 288 | 0.50000e+00 0.10000e+01
|
---|
| 289 | })
|
---|
| 290 | ]
|
---|
| 291 | sulfur: "pc-1": [
|
---|
| 292 | (type: [am=s]
|
---|
| 293 | {exp coef:0} = {
|
---|
| 294 | 0.55510e+05 0.58899e-03
|
---|
| 295 | 0.83267e+04 0.45460e-02
|
---|
| 296 | 0.18956e+04 0.23335e-01
|
---|
| 297 | 0.53677e+03 0.89965e-01
|
---|
| 298 | 0.17467e+03 0.25486e+00
|
---|
| 299 | 0.62578e+02 0.43998e+00
|
---|
| 300 | 0.23573e+02 0.31549e+00
|
---|
| 301 | 0.58908e+01 0.32826e-01
|
---|
| 302 | })
|
---|
| 303 | (type: [am=s]
|
---|
| 304 | {exp coef:0} = {
|
---|
| 305 | 0.83267e+04 -0.20480e-04
|
---|
| 306 | 0.18956e+04 -0.45429e-04
|
---|
| 307 | 0.53677e+03 -0.17937e-02
|
---|
| 308 | 0.17467e+03 -0.97252e-02
|
---|
| 309 | 0.62578e+02 -0.66399e-01
|
---|
| 310 | 0.23573e+02 -0.85502e-01
|
---|
| 311 | 0.58908e+01 0.49588e+00
|
---|
| 312 | 0.21852e+01 0.64988e+00
|
---|
| 313 | })
|
---|
| 314 | (type: [am=s]
|
---|
| 315 | {exp coef:0} = {
|
---|
| 316 | 0.18956e+04 0.83461e-05
|
---|
| 317 | 0.53677e+03 0.98306e-04
|
---|
| 318 | 0.17467e+03 0.10040e-02
|
---|
| 319 | 0.62578e+02 0.54409e-02
|
---|
| 320 | 0.23573e+02 0.11400e-01
|
---|
| 321 | 0.58908e+01 -0.95134e-01
|
---|
| 322 | 0.21852e+01 -0.24735e+00
|
---|
| 323 | 0.45282e+00 0.63973e+00
|
---|
| 324 | })
|
---|
| 325 | (type: [am=s]
|
---|
| 326 | {exp coef:0} = {
|
---|
| 327 | 0.16202e+00 0.10000e+01
|
---|
| 328 | })
|
---|
| 329 | (type: [am=p]
|
---|
| 330 | {exp coef:0} = {
|
---|
| 331 | 0.39545e+03 0.46266e-02
|
---|
| 332 | 0.92834e+02 0.35898e-01
|
---|
| 333 | 0.29266e+02 0.14854e+00
|
---|
| 334 | 0.10595e+02 0.35878e+00
|
---|
| 335 | 0.40272e+01 0.45417e+00
|
---|
| 336 | 0.15484e+01 0.20545e+00
|
---|
| 337 | })
|
---|
| 338 | (type: [am=p]
|
---|
| 339 | {exp coef:0} = {
|
---|
| 340 | 0.92834e+02 0.10934e-03
|
---|
| 341 | 0.29266e+02 -0.16358e-02
|
---|
| 342 | 0.10595e+02 -0.50632e-02
|
---|
| 343 | 0.40272e+01 -0.23960e-01
|
---|
| 344 | 0.15484e+01 0.10388e+00
|
---|
| 345 | 0.46134e+00 0.58063e+00
|
---|
| 346 | })
|
---|
| 347 | (type: [am=p]
|
---|
| 348 | {exp coef:0} = {
|
---|
| 349 | 0.13131e+00 0.10000e+01
|
---|
| 350 | })
|
---|
| 351 | (type: [(am=d puream=1)]
|
---|
| 352 | {exp coef:0} = {
|
---|
| 353 | 0.55000e+00 0.10000e+01
|
---|
| 354 | })
|
---|
| 355 | ]
|
---|
| 356 | chlorine: "pc-1": [
|
---|
| 357 | (type: [am=s]
|
---|
| 358 | {exp coef:0} = {
|
---|
| 359 | 0.63474e+05 0.58028e-03
|
---|
| 360 | 0.95213e+04 0.44792e-02
|
---|
| 361 | 0.21674e+04 0.23000e-01
|
---|
| 362 | 0.61374e+03 0.88815e-01
|
---|
| 363 | 0.19972e+03 0.25258e+00
|
---|
| 364 | 0.71564e+02 0.43921e+00
|
---|
| 365 | 0.26979e+02 0.31868e+00
|
---|
| 366 | 0.68260e+01 0.34348e-01
|
---|
| 367 | })
|
---|
| 368 | (type: [am=s]
|
---|
| 369 | {exp coef:0} = {
|
---|
| 370 | 0.95213e+04 -0.19824e-04
|
---|
| 371 | 0.21674e+04 -0.47199e-04
|
---|
| 372 | 0.61374e+03 -0.17713e-02
|
---|
| 373 | 0.19972e+03 -0.98068e-02
|
---|
| 374 | 0.71564e+02 -0.66719e-01
|
---|
| 375 | 0.26979e+02 -0.88711e-01
|
---|
| 376 | 0.68260e+01 0.49396e+00
|
---|
| 377 | 0.25767e+01 0.65392e+00
|
---|
| 378 | })
|
---|
| 379 | (type: [am=s]
|
---|
| 380 | {exp coef:0} = {
|
---|
| 381 | 0.21674e+04 0.90584e-05
|
---|
| 382 | 0.61374e+03 0.10695e-03
|
---|
| 383 | 0.19972e+03 0.10981e-02
|
---|
| 384 | 0.71564e+02 0.59898e-02
|
---|
| 385 | 0.26979e+02 0.12762e-01
|
---|
| 386 | 0.68260e+01 -0.10307e+00
|
---|
| 387 | 0.25767e+01 -0.25941e+00
|
---|
| 388 | 0.55752e+00 0.64899e+00
|
---|
| 389 | })
|
---|
| 390 | (type: [am=s]
|
---|
| 391 | {exp coef:0} = {
|
---|
| 392 | 0.19825e+00 0.10000e+01
|
---|
| 393 | })
|
---|
| 394 | (type: [am=p]
|
---|
| 395 | {exp coef:0} = {
|
---|
| 396 | 0.41312e+03 0.54251e-02
|
---|
| 397 | 0.97054e+02 0.41644e-01
|
---|
| 398 | 0.30482e+02 0.16990e+00
|
---|
| 399 | 0.10962e+02 0.39275e+00
|
---|
| 400 | 0.41276e+01 0.45045e+00
|
---|
| 401 | 0.15338e+01 0.15308e+00
|
---|
| 402 | })
|
---|
| 403 | (type: [am=p]
|
---|
| 404 | {exp coef:0} = {
|
---|
| 405 | 0.30482e+02 -0.21441e-02
|
---|
| 406 | 0.10962e+02 -0.91298e-02
|
---|
| 407 | 0.41276e+01 -0.19906e-01
|
---|
| 408 | 0.15338e+01 0.15582e+00
|
---|
| 409 | 0.51439e+00 0.58772e+00
|
---|
| 410 | })
|
---|
| 411 | (type: [am=p]
|
---|
| 412 | {exp coef:0} = {
|
---|
| 413 | 0.15026e+00 0.10000e+01
|
---|
| 414 | })
|
---|
| 415 | (type: [(am=d puream=1)]
|
---|
| 416 | {exp coef:0} = {
|
---|
| 417 | 0.60000e+00 0.10000e+01
|
---|
| 418 | })
|
---|
| 419 | ]
|
---|
| 420 | )
|
---|
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