提交: cd6f75261fc3c9c922a05cf1f939268f896c8cca - MolDS (git)

Commit MetaInfo

• 修訂: cd6f75261fc3c9c922a05cf1f939268f896c8cca (tree)
• 時間: 2014-05-26 15:58:58
• 作者: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Log Message

Use current force to check convergence. #32906

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1675 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/optimization/GEDIIS.cpp
• modified: test/c2h6_pm3pddg_opt_gediis.dat

差異

--- a/src/optimization/GEDIIS.cpp
+++ b/src/optimization/GEDIIS.cpp
@@ -202,6 +202,9 @@ void GEDIIS::SearchMinimum(boost::shared_ptr<ElectronicStructure> electronicStru
 
          this->OutputMoleculeElectronicStructure(electronicStructure, molecule, this->CanOutputLogs());
 
+         matrixForce = electronicStructure->GetForce(elecState);
+         vectorForce = &matrixForce[0][0];
+
          // check convergence
          if(this->SatisfiesConvergenceCriterion(matrixForce,
                   molecule,
@@ -216,9 +219,6 @@ void GEDIIS::SearchMinimum(boost::shared_ptr<ElectronicStructure> electronicStru
          //Calculate displacement (K_k at Eq. (15) in [SJTO_1983])
          this->CalcDisplacement(matrixDisplacement, matrixOldCoordinates, molecule);
 
-         matrixForce = electronicStructure->GetForce(elecState);
-         vectorForce = &matrixForce[0][0];
-
          history.AddEntry(lineSearchCurrentEnergy, molecule, matrixForce);
 
          // Update Hessian

--- a/test/c2h6_pm3pddg_opt_gediis.dat
+++ b/test/c2h6_pm3pddg_opt_gediis.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2013/8/23(Fri.) 16:8:3  <<<<<
+     >>>>>  Welcome to the MolDS world at 2014/5/26(Mon.) 15:44:37  <<<<<
 
 
 **********  START: Parse input  **********
@@ -120,7 +120,7 @@ h | 1.7519 | -1.0401 | -0.1000 | geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	9.775077e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	1.088939e-01
 
-	Elapsed time(omp) for the SCF = 0.089677[s].
+	Elapsed time(omp) for the SCF = 0.079935[s].
 **********  DONE: PM3/PDDG-SCF  **********
 
 
@@ -199,8 +199,8 @@ actual/expected energy change = 1.509575
 
 	====== Optimization Logs ======
 	Energy difference:  -3.136514e-02 [a.u.]
-	Max gradient:  1.235168e-01 [a.u.]
-	Rms gradient:  4.246652e-02 [a.u.]
+	Max gradient:  9.653856e-02 [a.u.]
+	Rms gradient:  2.687443e-02 [a.u.]
 
 
 
@@ -278,8 +278,8 @@ actual/expected energy change = 0.970080
 
 	====== Optimization Logs ======
 	Energy difference:  -1.802074e-02 [a.u.]
-	Max gradient:  9.653856e-02 [a.u.]
-	Rms gradient:  2.687443e-02 [a.u.]
+	Max gradient:  3.011362e-02 [a.u.]
+	Rms gradient:  1.379044e-02 [a.u.]
 
 
 
@@ -357,8 +357,8 @@ actual/expected energy change = 1.350483
 
 	====== Optimization Logs ======
 	Energy difference:  -2.222913e-03 [a.u.]
-	Max gradient:  3.011362e-02 [a.u.]
-	Rms gradient:  1.379044e-02 [a.u.]
+	Max gradient:  1.802741e-02 [a.u.]
+	Rms gradient:  9.797423e-03 [a.u.]
 
 
 
@@ -436,8 +436,8 @@ actual/expected energy change = 1.437281
 
 	====== Optimization Logs ======
 	Energy difference:  -2.499199e-03 [a.u.]
-	Max gradient:  1.802741e-02 [a.u.]
-	Rms gradient:  9.797423e-03 [a.u.]
+	Max gradient:  1.211386e-02 [a.u.]
+	Rms gradient:  6.016376e-03 [a.u.]
 
 
 
@@ -515,8 +515,8 @@ actual/expected energy change = 1.229143
 
 	====== Optimization Logs ======
 	Energy difference:  -1.329674e-03 [a.u.]
-	Max gradient:  1.211386e-02 [a.u.]
-	Rms gradient:  6.016376e-03 [a.u.]
+	Max gradient:  1.183922e-02 [a.u.]
+	Rms gradient:  5.151528e-03 [a.u.]
 
 
 
@@ -594,8 +594,8 @@ actual/expected energy change = 0.853223
 
 	====== Optimization Logs ======
 	Energy difference:  -4.889739e-04 [a.u.]
-	Max gradient:  1.183922e-02 [a.u.]
-	Rms gradient:  5.151528e-03 [a.u.]
+	Max gradient:  8.962959e-03 [a.u.]
+	Rms gradient:  4.504915e-03 [a.u.]
 
 
 
@@ -658,7 +658,7 @@ actual/expected energy change = 1.262015
 	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
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	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
+	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
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
 	Mulliken charge(SCF):	0	0	C	4.000000e+00	-2.580745e-01
@@ -673,8 +673,8 @@ actual/expected energy change = 1.262015
 
 	====== Optimization Logs ======
 	Energy difference:  -9.428358e-04 [a.u.]
-	Max gradient:  8.962959e-03 [a.u.]
-	Rms gradient:  4.504915e-03 [a.u.]
+	Max gradient:  1.094379e-02 [a.u.]
+	Rms gradient:  3.741262e-03 [a.u.]
 
 
 
@@ -752,8 +752,8 @@ actual/expected energy change = 1.443221
 
 	====== Optimization Logs ======
 	Energy difference:  -3.128443e-04 [a.u.]
-	Max gradient:  1.094379e-02 [a.u.]
-	Rms gradient:  3.741262e-03 [a.u.]
+	Max gradient:  8.189068e-03 [a.u.]
+	Rms gradient:  2.765758e-03 [a.u.]
 
 
 
@@ -831,8 +831,8 @@ actual/expected energy change = 1.285324
 
 	====== Optimization Logs ======
 	Energy difference:  -1.967718e-04 [a.u.]
-	Max gradient:  8.189068e-03 [a.u.]
-	Rms gradient:  2.765758e-03 [a.u.]
+	Max gradient:  3.320527e-03 [a.u.]
+	Rms gradient:  1.614915e-03 [a.u.]
 
 
 
@@ -910,8 +910,8 @@ actual/expected energy change = 1.345724
 
 	====== Optimization Logs ======
 	Energy difference:  -6.043489e-05 [a.u.]
-	Max gradient:  3.320527e-03 [a.u.]
-	Rms gradient:  1.614915e-03 [a.u.]
+	Max gradient:  2.185597e-03 [a.u.]
+	Rms gradient:  1.128586e-03 [a.u.]
 
 
 
@@ -989,8 +989,8 @@ actual/expected energy change = 1.355671
 
 	====== Optimization Logs ======
 	Energy difference:  -2.504858e-05 [a.u.]
-	Max gradient:  2.185597e-03 [a.u.]
-	Rms gradient:  1.128586e-03 [a.u.]
+	Max gradient:  2.540788e-03 [a.u.]
+	Rms gradient:  9.198483e-04 [a.u.]
 
 
 
@@ -1068,8 +1068,8 @@ actual/expected energy change = 1.491021
 
 	====== Optimization Logs ======
 	Energy difference:  -1.476561e-05 [a.u.]
-	Max gradient:  2.540788e-03 [a.u.]
-	Rms gradient:  9.198483e-04 [a.u.]
+	Max gradient:  2.432440e-03 [a.u.]
+	Rms gradient:  8.323430e-04 [a.u.]
 
 
 
@@ -1147,8 +1147,8 @@ actual/expected energy change = 1.451121
 
 	====== Optimization Logs ======
 	Energy difference:  -1.623468e-05 [a.u.]
-	Max gradient:  2.432440e-03 [a.u.]
-	Rms gradient:  8.323430e-04 [a.u.]
+	Max gradient:  1.931642e-03 [a.u.]
+	Rms gradient:  7.953399e-04 [a.u.]
 
 
 
@@ -1226,8 +1226,8 @@ actual/expected energy change = 1.440574
 
 	====== Optimization Logs ======
 	Energy difference:  -1.485371e-05 [a.u.]
-	Max gradient:  1.931642e-03 [a.u.]
-	Rms gradient:  7.953399e-04 [a.u.]
+	Max gradient:  1.705972e-03 [a.u.]
+	Rms gradient:  7.314212e-04 [a.u.]
 
 
 
@@ -1305,8 +1305,8 @@ actual/expected energy change = 1.381680
 
 	====== Optimization Logs ======
 	Energy difference:  -1.165772e-05 [a.u.]
-	Max gradient:  1.705972e-03 [a.u.]
-	Rms gradient:  7.314212e-04 [a.u.]
+	Max gradient:  1.321247e-03 [a.u.]
+	Rms gradient:  5.466399e-04 [a.u.]
 
 
 
@@ -1384,8 +1384,8 @@ actual/expected energy change = 1.362554
 
 	====== Optimization Logs ======
 	Energy difference:  -6.475279e-06 [a.u.]
-	Max gradient:  1.321247e-03 [a.u.]
-	Rms gradient:  5.466399e-04 [a.u.]
+	Max gradient:  1.089635e-03 [a.u.]
+	Rms gradient:  3.393079e-04 [a.u.]
 
 
 
@@ -1463,8 +1463,8 @@ actual/expected energy change = 1.400728
 
 	====== Optimization Logs ======
 	Energy difference:  -3.406810e-06 [a.u.]
-	Max gradient:  1.089635e-03 [a.u.]
-	Rms gradient:  3.393079e-04 [a.u.]
+	Max gradient:  5.626334e-04 [a.u.]
+	Rms gradient:  2.560687e-04 [a.u.]
 
 
 
@@ -1542,8 +1542,8 @@ actual/expected energy change = 1.435154
 
 	====== Optimization Logs ======
 	Energy difference:  -2.357646e-06 [a.u.]
-	Max gradient:  5.626334e-04 [a.u.]
-	Rms gradient:  2.560687e-04 [a.u.]
+	Max gradient:  5.194529e-04 [a.u.]
+	Rms gradient:  2.561507e-04 [a.u.]
 
 
 
@@ -1621,8 +1621,8 @@ actual/expected energy change = 1.420646
 
 	====== Optimization Logs ======
 	Energy difference:  -1.910524e-06 [a.u.]
-	Max gradient:  5.194529e-04 [a.u.]
-	Rms gradient:  2.561507e-04 [a.u.]
+	Max gradient:  5.096594e-04 [a.u.]
+	Rms gradient:  2.448385e-04 [a.u.]
 
 
 
@@ -1638,7 +1638,7 @@ Trust radius is 0.300000
 
 actual energy change          = -1.398184e-06
 expected energy change        = -9.980795e-07
-actual/expected energy change = 1.400875
+actual/expected energy change = 1.400874
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	2.142356e-02	1.005990e-01	-9.213304e-02		1.133686e-02	5.323469e-02	-4.875471e-02
 	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
 
 	====== Optimization Logs ======
 	Energy difference:  -1.398184e-06 [a.u.]
-	Max gradient:  5.096594e-04 [a.u.]
-	Rms gradient:  2.448385e-04 [a.u.]
-
-
-
-==========  START: GEDIIS step 21
-
-GEDIIS coefficients contains negative value.
-Taking RFO step.
-Lowest eigenvalue of the augmented Hessian     = -0.000001
-2nd lowest eigenvalue of the augmented Hessian = 0.045247
-3rd lowest eigenvalue of the augmented Hessian = 0.088212
-Calculated RFO step size                       = 0.002780
-Trust radius is 0.300000
-
-actual energy change          = -9.018689e-07
-expected energy change        = -6.490187e-07
-actual/expected energy change = 1.389589
-				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.131931e-02	1.001712e-01	-9.207329e-02		1.128169e-02	5.300832e-02	-4.872308e-02
-	Atom coordinates:	1	C	2.873843e+00	2.420856e-02	-9.695338e-02		1.520772e+00	1.281062e-02	-5.130552e-02
-	Atom coordinates:	2	H	-6.969592e-01	2.041351e+00	-9.248592e-02		-3.688149e-01	1.080237e+00	-4.894144e-02
-	Atom coordinates:	3	H	-7.675594e-01	-8.436628e-01	-1.755051e+00		-4.061749e-01	-4.464471e-01	-9.287331e-01
-	Atom coordinates:	4	H	-7.617935e-01	-8.421220e-01	1.575012e+00		-4.031237e-01	-4.456318e-01	8.334606e-01
-	Atom coordinates:	5	H	3.663984e+00	9.949967e-01	-1.744434e+00		1.938897e+00	5.265296e-01	-9.231145e-01
-	Atom coordinates:	6	H	3.668374e+00	9.314557e-01	1.584379e+00		1.941220e+00	4.929051e-01	8.384171e-01
-	Atom coordinates:	7	H	3.587161e+00	-1.918849e+00	-1.342838e-01		1.898244e+00	-1.015411e+00	-7.105991e-02
-
-			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.447840e+00	6.185569e-02	-9.450608e-02		7.661638e-01	3.273262e-02	-5.001047e-02
-
-			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.447840e+00	6.185579e-02	-9.450609e-02		7.661638e-01	3.273267e-02	-5.001047e-02
-
-			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.289005e+00	-3.507589e+01
-	Energy of MO:	1	occ	-8.690759e-01	-2.364895e+01
-	Energy of MO:	2	occ	-5.575179e-01	-1.517096e+01
-	Energy of MO:	3	occ	-5.573832e-01	-1.516729e+01
-	Energy of MO:	4	occ	-5.073001e-01	-1.380445e+01
-	Energy of MO:	5	occ	-4.362195e-01	-1.187023e+01
-	Energy of MO:	6	occ	-4.361694e-01	-1.186887e+01
-	Energy of MO:	7	unocc	1.366485e-01	3.718425e+00
-	Energy of MO:	8	unocc	1.573178e-01	4.280869e+00
-	Energy of MO:	9	unocc	1.638674e-01	4.459095e+00
-	Energy of MO:	10	unocc	1.639790e-01	4.462131e+00
-	Energy of MO:	11	unocc	1.844632e-01	5.019539e+00
-	Energy of MO:	12	unocc	1.934645e-01	5.264480e+00
-	Energy of MO:	13	unocc	1.935288e-01	5.266228e+00
-
-				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230266e+01	-3.347751e+02
-	Note that this electronic energy includes core-repulsions.
-
-				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.177689e+01	5.925840e+02
-
-					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	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
-
-					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	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
-
-					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	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
-
-				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge(SCF):	0	0	C	4.000000e+00	-2.559338e-01
-	Mulliken charge(SCF):	0	1	C	4.000000e+00	-2.563453e-01
-	Mulliken charge(SCF):	0	2	H	1.000000e+00	8.562820e-02
-	Mulliken charge(SCF):	0	3	H	1.000000e+00	8.530930e-02
-	Mulliken charge(SCF):	0	4	H	1.000000e+00	8.534584e-02
-	Mulliken charge(SCF):	0	5	H	1.000000e+00	8.536019e-02
-	Mulliken charge(SCF):	0	6	H	1.000000e+00	8.533061e-02
-	Mulliken charge(SCF):	0	7	H	1.000000e+00	8.530496e-02
-
-
-	====== Optimization Logs ======
-	Energy difference:  -9.018689e-07 [a.u.]
 	Max gradient:  4.356745e-04 [a.u.]
 	Rms gradient:  1.974443e-04 [a.u.]
 
@@ -1788,14 +1709,14 @@ actual/expected energy change = 1.389589
 
 **********  DONE: Geometry optimization  **********
 	Summary for memory usage:
-		Max Heap: 0.414272[MB].
-		Current Heap(Leaked): 0.010752[MB].
+		Max Heap: 0.451680[MB].
+		Current Heap(Leaked): 0.009728[MB].
 
 
      >>>>>  The MolDS finished normally!  <<<<<
-     >>>>>  CPU time: 37.48[s].  <<<<<
-     >>>>>  Elapsed time: 10[s].  <<<<<
-     >>>>>  Elapsed time(OMP): 9.15773[s].  <<<<<
+     >>>>>  CPU time: 2.11[s].  <<<<<
+     >>>>>  Elapsed time: 1[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 0.411938[s].  <<<<<
      >>>>>  See you.  <<<<<