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Revision397595b83ba40923c177254316ae0db1998d99ca (tree)
Time2014-05-26 16:00:22
AuthorKatsuhiko Nishimra <ktns.87@gmai...>
CommiterKatsuhiko Nishimra

Log Message

Merge trunk into refactor_opt. #32881

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/refactor_opt@1676 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

Incremental Difference

--- a/src/optimization/GEDIIS.cpp
+++ b/src/optimization/GEDIIS.cpp
@@ -202,6 +202,9 @@ void GEDIIS::SearchMinimum(boost::shared_ptr<ElectronicStructure> electronicStru
202202
203203 this->OutputMoleculeElectronicStructure(electronicStructure, molecule, this->CanOutputLogs());
204204
205+ matrixForce = electronicStructure->GetForce(elecState);
206+ vectorForce = &matrixForce[0][0];
207+
205208 // check convergence
206209 if(this->SatisfiesConvergenceCriterion(matrixForce,
207210 molecule,
@@ -216,9 +219,6 @@ void GEDIIS::SearchMinimum(boost::shared_ptr<ElectronicStructure> electronicStru
216219 //Calculate displacement (K_k at Eq. (15) in [SJTO_1983])
217220 this->CalcDisplacement(matrixDisplacement, matrixOldCoordinates, molecule);
218221
219- matrixForce = electronicStructure->GetForce(elecState);
220- vectorForce = &matrixForce[0][0];
221-
222222 history.AddEntry(lineSearchCurrentEnergy, molecule, matrixForce);
223223
224224 // Update Hessian
--- a/test/c2h6_pm3pddg_opt_gediis.dat
+++ b/test/c2h6_pm3pddg_opt_gediis.dat
@@ -1,6 +1,6 @@
11
22
3- >>>>> Welcome to the MolDS world at 2013/8/23(Fri.) 16:8:3 <<<<<
3+ >>>>> Welcome to the MolDS world at 2014/5/26(Mon.) 15:44:37 <<<<<
44
55
66 ********** START: Parse input **********
@@ -120,7 +120,7 @@ h | 1.7519 | -1.0401 | -0.1000 | geometry_end |
120120 Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02
121121 Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01
122122
123- Elapsed time(omp) for the SCF = 0.089677[s].
123+ Elapsed time(omp) for the SCF = 0.079935[s].
124124 ********** DONE: PM3/PDDG-SCF **********
125125
126126
@@ -199,8 +199,8 @@ actual/expected energy change = 1.509575
199199
200200 ====== Optimization Logs ======
201201 Energy difference: -3.136514e-02 [a.u.]
202- Max gradient: 1.235168e-01 [a.u.]
203- Rms gradient: 4.246652e-02 [a.u.]
202+ Max gradient: 9.653856e-02 [a.u.]
203+ Rms gradient: 2.687443e-02 [a.u.]
204204
205205
206206
@@ -278,8 +278,8 @@ actual/expected energy change = 0.970080
278278
279279 ====== Optimization Logs ======
280280 Energy difference: -1.802074e-02 [a.u.]
281- Max gradient: 9.653856e-02 [a.u.]
282- Rms gradient: 2.687443e-02 [a.u.]
281+ Max gradient: 3.011362e-02 [a.u.]
282+ Rms gradient: 1.379044e-02 [a.u.]
283283
284284
285285
@@ -357,8 +357,8 @@ actual/expected energy change = 1.350483
357357
358358 ====== Optimization Logs ======
359359 Energy difference: -2.222913e-03 [a.u.]
360- Max gradient: 3.011362e-02 [a.u.]
361- Rms gradient: 1.379044e-02 [a.u.]
360+ Max gradient: 1.802741e-02 [a.u.]
361+ Rms gradient: 9.797423e-03 [a.u.]
362362
363363
364364
@@ -436,8 +436,8 @@ actual/expected energy change = 1.437281
436436
437437 ====== Optimization Logs ======
438438 Energy difference: -2.499199e-03 [a.u.]
439- Max gradient: 1.802741e-02 [a.u.]
440- Rms gradient: 9.797423e-03 [a.u.]
439+ Max gradient: 1.211386e-02 [a.u.]
440+ Rms gradient: 6.016376e-03 [a.u.]
441441
442442
443443
@@ -515,8 +515,8 @@ actual/expected energy change = 1.229143
515515
516516 ====== Optimization Logs ======
517517 Energy difference: -1.329674e-03 [a.u.]
518- Max gradient: 1.211386e-02 [a.u.]
519- Rms gradient: 6.016376e-03 [a.u.]
518+ Max gradient: 1.183922e-02 [a.u.]
519+ Rms gradient: 5.151528e-03 [a.u.]
520520
521521
522522
@@ -594,8 +594,8 @@ actual/expected energy change = 0.853223
594594
595595 ====== Optimization Logs ======
596596 Energy difference: -4.889739e-04 [a.u.]
597- Max gradient: 1.183922e-02 [a.u.]
598- Rms gradient: 5.151528e-03 [a.u.]
597+ Max gradient: 8.962959e-03 [a.u.]
598+ Rms gradient: 4.504915e-03 [a.u.]
599599
600600
601601
@@ -658,7 +658,7 @@ actual/expected energy change = 1.262015
658658 Electronic Dipole moment(SCF): -2.463657e-02 1.019556e-01 -9.746549e-03 1.053418e-01 -6.261993e-02 2.591453e-01 -2.477326e-02 2.677522e-01
659659
660660 | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
661- Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509921e-04 -1.451145e-01 4.431846e-02 1.517341e-01
661+ Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509922e-04 -1.451145e-01 4.431846e-02 1.517341e-01
662662
663663 | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
664664 Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.580745e-01
@@ -673,8 +673,8 @@ actual/expected energy change = 1.262015
673673
674674 ====== Optimization Logs ======
675675 Energy difference: -9.428358e-04 [a.u.]
676- Max gradient: 8.962959e-03 [a.u.]
677- Rms gradient: 4.504915e-03 [a.u.]
676+ Max gradient: 1.094379e-02 [a.u.]
677+ Rms gradient: 3.741262e-03 [a.u.]
678678
679679
680680
@@ -752,8 +752,8 @@ actual/expected energy change = 1.443221
752752
753753 ====== Optimization Logs ======
754754 Energy difference: -3.128443e-04 [a.u.]
755- Max gradient: 1.094379e-02 [a.u.]
756- Rms gradient: 3.741262e-03 [a.u.]
755+ Max gradient: 8.189068e-03 [a.u.]
756+ Rms gradient: 2.765758e-03 [a.u.]
757757
758758
759759
@@ -831,8 +831,8 @@ actual/expected energy change = 1.285324
831831
832832 ====== Optimization Logs ======
833833 Energy difference: -1.967718e-04 [a.u.]
834- Max gradient: 8.189068e-03 [a.u.]
835- Rms gradient: 2.765758e-03 [a.u.]
834+ Max gradient: 3.320527e-03 [a.u.]
835+ Rms gradient: 1.614915e-03 [a.u.]
836836
837837
838838
@@ -910,8 +910,8 @@ actual/expected energy change = 1.345724
910910
911911 ====== Optimization Logs ======
912912 Energy difference: -6.043489e-05 [a.u.]
913- Max gradient: 3.320527e-03 [a.u.]
914- Rms gradient: 1.614915e-03 [a.u.]
913+ Max gradient: 2.185597e-03 [a.u.]
914+ Rms gradient: 1.128586e-03 [a.u.]
915915
916916
917917
@@ -989,8 +989,8 @@ actual/expected energy change = 1.355671
989989
990990 ====== Optimization Logs ======
991991 Energy difference: -2.504858e-05 [a.u.]
992- Max gradient: 2.185597e-03 [a.u.]
993- Rms gradient: 1.128586e-03 [a.u.]
992+ Max gradient: 2.540788e-03 [a.u.]
993+ Rms gradient: 9.198483e-04 [a.u.]
994994
995995
996996
@@ -1068,8 +1068,8 @@ actual/expected energy change = 1.491021
10681068
10691069 ====== Optimization Logs ======
10701070 Energy difference: -1.476561e-05 [a.u.]
1071- Max gradient: 2.540788e-03 [a.u.]
1072- Rms gradient: 9.198483e-04 [a.u.]
1071+ Max gradient: 2.432440e-03 [a.u.]
1072+ Rms gradient: 8.323430e-04 [a.u.]
10731073
10741074
10751075
@@ -1147,8 +1147,8 @@ actual/expected energy change = 1.451121
11471147
11481148 ====== Optimization Logs ======
11491149 Energy difference: -1.623468e-05 [a.u.]
1150- Max gradient: 2.432440e-03 [a.u.]
1151- Rms gradient: 8.323430e-04 [a.u.]
1150+ Max gradient: 1.931642e-03 [a.u.]
1151+ Rms gradient: 7.953399e-04 [a.u.]
11521152
11531153
11541154
@@ -1226,8 +1226,8 @@ actual/expected energy change = 1.440574
12261226
12271227 ====== Optimization Logs ======
12281228 Energy difference: -1.485371e-05 [a.u.]
1229- Max gradient: 1.931642e-03 [a.u.]
1230- Rms gradient: 7.953399e-04 [a.u.]
1229+ Max gradient: 1.705972e-03 [a.u.]
1230+ Rms gradient: 7.314212e-04 [a.u.]
12311231
12321232
12331233
@@ -1305,8 +1305,8 @@ actual/expected energy change = 1.381680
13051305
13061306 ====== Optimization Logs ======
13071307 Energy difference: -1.165772e-05 [a.u.]
1308- Max gradient: 1.705972e-03 [a.u.]
1309- Rms gradient: 7.314212e-04 [a.u.]
1308+ Max gradient: 1.321247e-03 [a.u.]
1309+ Rms gradient: 5.466399e-04 [a.u.]
13101310
13111311
13121312
@@ -1384,8 +1384,8 @@ actual/expected energy change = 1.362554
13841384
13851385 ====== Optimization Logs ======
13861386 Energy difference: -6.475279e-06 [a.u.]
1387- Max gradient: 1.321247e-03 [a.u.]
1388- Rms gradient: 5.466399e-04 [a.u.]
1387+ Max gradient: 1.089635e-03 [a.u.]
1388+ Rms gradient: 3.393079e-04 [a.u.]
13891389
13901390
13911391
@@ -1463,8 +1463,8 @@ actual/expected energy change = 1.400728
14631463
14641464 ====== Optimization Logs ======
14651465 Energy difference: -3.406810e-06 [a.u.]
1466- Max gradient: 1.089635e-03 [a.u.]
1467- Rms gradient: 3.393079e-04 [a.u.]
1466+ Max gradient: 5.626334e-04 [a.u.]
1467+ Rms gradient: 2.560687e-04 [a.u.]
14681468
14691469
14701470
@@ -1542,8 +1542,8 @@ actual/expected energy change = 1.435154
15421542
15431543 ====== Optimization Logs ======
15441544 Energy difference: -2.357646e-06 [a.u.]
1545- Max gradient: 5.626334e-04 [a.u.]
1546- Rms gradient: 2.560687e-04 [a.u.]
1545+ Max gradient: 5.194529e-04 [a.u.]
1546+ Rms gradient: 2.561507e-04 [a.u.]
15471547
15481548
15491549
@@ -1621,8 +1621,8 @@ actual/expected energy change = 1.420646
16211621
16221622 ====== Optimization Logs ======
16231623 Energy difference: -1.910524e-06 [a.u.]
1624- Max gradient: 5.194529e-04 [a.u.]
1625- Rms gradient: 2.561507e-04 [a.u.]
1624+ Max gradient: 5.096594e-04 [a.u.]
1625+ Rms gradient: 2.448385e-04 [a.u.]
16261626
16271627
16281628
@@ -1638,7 +1638,7 @@ Trust radius is 0.300000
16381638
16391639 actual energy change = -1.398184e-06
16401640 expected energy change = -9.980795e-07
1641-actual/expected energy change = 1.400875
1641+actual/expected energy change = 1.400874
16421642 | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
16431643 Atom coordinates: 0 C 2.142356e-02 1.005990e-01 -9.213304e-02 1.133686e-02 5.323469e-02 -4.875471e-02
16441644 Atom coordinates: 1 C 2.874221e+00 2.478110e-02 -9.680904e-02 1.520972e+00 1.311359e-02 -5.122913e-02
@@ -1700,85 +1700,6 @@ actual/expected energy change = 1.400875
17001700
17011701 ====== Optimization Logs ======
17021702 Energy difference: -1.398184e-06 [a.u.]
1703- Max gradient: 5.096594e-04 [a.u.]
1704- Rms gradient: 2.448385e-04 [a.u.]
1705-
1706-
1707-
1708-========== START: GEDIIS step 21
1709-
1710-GEDIIS coefficients contains negative value.
1711-Taking RFO step.
1712-Lowest eigenvalue of the augmented Hessian = -0.000001
1713-2nd lowest eigenvalue of the augmented Hessian = 0.045247
1714-3rd lowest eigenvalue of the augmented Hessian = 0.088212
1715-Calculated RFO step size = 0.002780
1716-Trust radius is 0.300000
1717-
1718-actual energy change = -9.018689e-07
1719-expected energy change = -6.490187e-07
1720-actual/expected energy change = 1.389589
1721- | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1722- Atom coordinates: 0 C 2.131931e-02 1.001712e-01 -9.207329e-02 1.128169e-02 5.300832e-02 -4.872308e-02
1723- Atom coordinates: 1 C 2.873843e+00 2.420856e-02 -9.695338e-02 1.520772e+00 1.281062e-02 -5.130552e-02
1724- Atom coordinates: 2 H -6.969592e-01 2.041351e+00 -9.248592e-02 -3.688149e-01 1.080237e+00 -4.894144e-02
1725- Atom coordinates: 3 H -7.675594e-01 -8.436628e-01 -1.755051e+00 -4.061749e-01 -4.464471e-01 -9.287331e-01
1726- Atom coordinates: 4 H -7.617935e-01 -8.421220e-01 1.575012e+00 -4.031237e-01 -4.456318e-01 8.334606e-01
1727- Atom coordinates: 5 H 3.663984e+00 9.949967e-01 -1.744434e+00 1.938897e+00 5.265296e-01 -9.231145e-01
1728- Atom coordinates: 6 H 3.668374e+00 9.314557e-01 1.584379e+00 1.941220e+00 4.929051e-01 8.384171e-01
1729- Atom coordinates: 7 H 3.587161e+00 -1.918849e+00 -1.342838e-01 1.898244e+00 -1.015411e+00 -7.105991e-02
1730-
1731- | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1732- Center of Mass: 1.447840e+00 6.185569e-02 -9.450608e-02 7.661638e-01 3.273262e-02 -5.001047e-02
1733-
1734- | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1735- Center of Core: 1.447840e+00 6.185579e-02 -9.450609e-02 7.661638e-01 3.273267e-02 -5.001047e-02
1736-
1737- | i-th | occ/unocc | e[a.u.] | e[eV] |
1738- Energy of MO: 0 occ -1.289005e+00 -3.507589e+01
1739- Energy of MO: 1 occ -8.690759e-01 -2.364895e+01
1740- Energy of MO: 2 occ -5.575179e-01 -1.517096e+01
1741- Energy of MO: 3 occ -5.573832e-01 -1.516729e+01
1742- Energy of MO: 4 occ -5.073001e-01 -1.380445e+01
1743- Energy of MO: 5 occ -4.362195e-01 -1.187023e+01
1744- Energy of MO: 6 occ -4.361694e-01 -1.186887e+01
1745- Energy of MO: 7 unocc 1.366485e-01 3.718425e+00
1746- Energy of MO: 8 unocc 1.573178e-01 4.280869e+00
1747- Energy of MO: 9 unocc 1.638674e-01 4.459095e+00
1748- Energy of MO: 10 unocc 1.639790e-01 4.462131e+00
1749- Energy of MO: 11 unocc 1.844632e-01 5.019539e+00
1750- Energy of MO: 12 unocc 1.934645e-01 5.264480e+00
1751- Energy of MO: 13 unocc 1.935288e-01 5.266228e+00
1752-
1753- | [a.u.] | [eV] |
1754- Electronic energy(SCF): -1.230266e+01 -3.347751e+02
1755- Note that this electronic energy includes core-repulsions.
1756-
1757- | [a.u.] | [eV] |
1758- Core repulsion energy: 2.177689e+01 5.925840e+02
1759-
1760- | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1761- Total Dipole moment(SCF): -1.217013e-03 3.395702e-03 2.960724e-04 3.619333e-03 -3.093339e-03 8.631015e-03 7.525412e-04 9.199429e-03
1762-
1763- | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1764- Electronic Dipole moment(SCF): -5.315047e-03 8.688082e-03 1.813112e-04 1.018653e-02 -1.350950e-02 2.208291e-02 4.608472e-04 2.589158e-02
1765-
1766- | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1767- Core Dipole moment: 4.098034e-03 -5.292380e-03 1.147612e-04 6.694501e-03 1.041617e-02 -1.345189e-02 2.916940e-04 1.701573e-02
1768-
1769- | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
1770- Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559338e-01
1771- Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563453e-01
1772- Mulliken charge(SCF): 0 2 H 1.000000e+00 8.562820e-02
1773- Mulliken charge(SCF): 0 3 H 1.000000e+00 8.530930e-02
1774- Mulliken charge(SCF): 0 4 H 1.000000e+00 8.534584e-02
1775- Mulliken charge(SCF): 0 5 H 1.000000e+00 8.536019e-02
1776- Mulliken charge(SCF): 0 6 H 1.000000e+00 8.533061e-02
1777- Mulliken charge(SCF): 0 7 H 1.000000e+00 8.530496e-02
1778-
1779-
1780- ====== Optimization Logs ======
1781- Energy difference: -9.018689e-07 [a.u.]
17821703 Max gradient: 4.356745e-04 [a.u.]
17831704 Rms gradient: 1.974443e-04 [a.u.]
17841705
@@ -1788,14 +1709,14 @@ actual/expected energy change = 1.389589
17881709
17891710 ********** DONE: Geometry optimization **********
17901711 Summary for memory usage:
1791- Max Heap: 0.414272[MB].
1792- Current Heap(Leaked): 0.010752[MB].
1712+ Max Heap: 0.451680[MB].
1713+ Current Heap(Leaked): 0.009728[MB].
17931714
17941715
17951716 >>>>> The MolDS finished normally! <<<<<
1796- >>>>> CPU time: 37.48[s]. <<<<<
1797- >>>>> Elapsed time: 10[s]. <<<<<
1798- >>>>> Elapsed time(OMP): 9.15773[s]. <<<<<
1717+ >>>>> CPU time: 2.11[s]. <<<<<
1718+ >>>>> Elapsed time: 1[s]. <<<<<
1719+ >>>>> Elapsed time(OMP): 0.411938[s]. <<<<<
17991720 >>>>> See you. <<<<<
18001721
18011722