initialising new repository - I promise to keep it tidy this time!

wales-group · Oct 24, 2015 · 8608e4e · 8608e4e
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diff --git a/LICENSE b/LICENSE
diff --git a/LJ14/gmin/coords b/LJ14/gmin/coords
@@ -0,0 +1,14 @@
+       -0.6154250425       -1.2438603389        2.2734582848
+        2.0037039510       -0.6525856052        1.5363631165
+       -1.9506677702       -1.1821592085       -2.0679415899
+        1.5370471862       -0.9175267921       -1.2917708706
+        0.4892200820       -1.1820889914       -1.2186003036
+        0.0466279263        2.2852669732        0.5919042323
+       -0.0498117022       -1.4766908117       -2.1339787191
+        0.8540846687       -1.4617396600        0.7755321980
+        0.8303300798       -0.9665284126        2.1651885266
+        2.1469210024        0.5658035966       -1.2465544083
+       -1.5208082016        1.9563447375       -0.7654060139
+       -0.8621689847        1.3762507087       -0.6155282012
+       -0.8148786763       -0.3155234188       -0.4026045150
+       -1.3643190034       -1.3368232078       -1.7753920755
diff --git a/LJ14/gmin/data b/LJ14/gmin/data
@@ -0,0 +1,16 @@
+TIGHTCONV 1.0D-8 
+SLOPPYCONV 0.0001
+DUMPINT -1
+CENTRE
+SORT   
+SAVE 100
+EDIFF 0.003
+MAXIT 600 500 
+STEPS 100000 1.0
+SYMMETRISE 1 0.02 0.040 0.09 0.1 0.5 18 0.32 2.0
+TEMPERATURE 3.3
+NEWRESTART 40
+AVOID 4.0 20 T
+STEP 0.40 0.51
+FIXSTEP
+comment TARGET  -893.310258
diff --git a/LJ14/gmin/expected_output/coords b/LJ14/gmin/expected_output/coords
@@ -0,0 +1,14 @@
+       -0.6154250425       -1.2438603389        2.2734582848
+        2.0037039510       -0.6525856052        1.5363631165
+       -1.9506677702       -1.1821592085       -2.0679415899
+        1.5370471862       -0.9175267921       -1.2917708706
+        0.4892200820       -1.1820889914       -1.2186003036
+        0.0466279263        2.2852669732        0.5919042323
+       -0.0498117022       -1.4766908117       -2.1339787191
+        0.8540846687       -1.4617396600        0.7755321980
+        0.8303300798       -0.9665284126        2.1651885266
+        2.1469210024        0.5658035966       -1.2465544083
+       -1.5208082016        1.9563447375       -0.7654060139
+       -0.8621689847        1.3762507087       -0.6155282012
+       -0.8148786763       -0.3155234188       -0.4026045150
+       -1.3643190034       -1.3368232078       -1.7753920755
diff --git a/LJ14/gmin/expected_output/data b/LJ14/gmin/expected_output/data
@@ -0,0 +1,16 @@
+TIGHTCONV 1.0D-8 
+SLOPPYCONV 0.0001
+DUMPINT -1
+CENTRE
+SORT   
+SAVE 100
+EDIFF 0.003
+MAXIT 600 500 
+STEPS 100000 1.0
+SYMMETRISE 1 0.02 0.040 0.09 0.1 0.5 18 0.32 2.0
+TEMPERATURE 3.3
+NEWRESTART 40
+AVOID 4.0 20 T
+STEP 0.40 0.51
+FIXSTEP
+comment TARGET  -893.310258
diff --git a/LJ14/gmin/expected_output/lowest b/LJ14/gmin/expected_output/lowest
diff --git a/LJ14/gmin/expected_output/output b/LJ14/gmin/expected_output/output
diff --git a/LJ14/gmin/input/coords b/LJ14/gmin/input/coords
@@ -0,0 +1,14 @@
+       -0.6154250425       -1.2438603389        2.2734582848
+        2.0037039510       -0.6525856052        1.5363631165
+       -1.9506677702       -1.1821592085       -2.0679415899
+        1.5370471862       -0.9175267921       -1.2917708706
+        0.4892200820       -1.1820889914       -1.2186003036
+        0.0466279263        2.2852669732        0.5919042323
+       -0.0498117022       -1.4766908117       -2.1339787191
+        0.8540846687       -1.4617396600        0.7755321980
+        0.8303300798       -0.9665284126        2.1651885266
+        2.1469210024        0.5658035966       -1.2465544083
+       -1.5208082016        1.9563447375       -0.7654060139
+       -0.8621689847        1.3762507087       -0.6155282012
+       -0.8148786763       -0.3155234188       -0.4026045150
+       -1.3643190034       -1.3368232078       -1.7753920755
diff --git a/LJ14/gmin/input/data b/LJ14/gmin/input/data
@@ -0,0 +1,16 @@
+TIGHTCONV 1.0D-8 
+SLOPPYCONV 0.0001
+DUMPINT -1
+CENTRE
+SORT   
+SAVE 100
+EDIFF 0.003
+MAXIT 600 500 
+STEPS 100000 1.0
+SYMMETRISE 1 0.02 0.040 0.09 0.1 0.5 18 0.32 2.0
+TEMPERATURE 3.3
+NEWRESTART 40
+AVOID 4.0 20 T
+STEP 0.40 0.51
+FIXSTEP
+comment TARGET  -893.310258
diff --git a/LJ14/gmin/output b/LJ14/gmin/output
diff --git a/LJ14/optim/lowest b/LJ14/optim/lowest
diff --git a/LJ14/optim/min.data.info b/LJ14/optim/min.data.info
diff --git a/LJ14/optim/odata b/LJ14/optim/odata
@@ -0,0 +1,20 @@
+MULTIJOB lowest
+ENDHESS
+DUMPDATA
+BFGSMIN 1.0D-10
+BFGSSTEPS 10000
+POINTS
+AX         0.6710233521        0.9118067862        1.1682423611
+AX        -0.3031519808       -0.0695800470       -1.1409947728
+AX         0.0536772550       -1.0110642676       -0.6111295912
+AX        -0.9674584515       -0.5729612205       -0.3665394421
+AX         0.7733047744       -0.1490433964       -0.7855956041
+AX        -0.3014022121       -0.9634073802        0.4673088782
+AX        -0.8786762410        0.5597144230       -0.3899006145
+AX         0.7758705123       -0.6986807585        0.2113912260
+AX         0.1988365171        0.8238077229       -0.6454618344
+AX        -0.8754236006        0.0097823557        0.6069216834
+AX         0.8663387332        0.4315659409        0.1834004927
+AX        -0.1602916115        0.8720263805        0.4293067592
+AX         0.1984576899       -0.0745238804        0.9620230970
+AX        -0.0511047365       -0.0694426586       -0.0889726384
diff --git a/LJ14/optim/odata.new b/LJ14/optim/odata.new
@@ -0,0 +1,19 @@
+COMMENT   mylbfgs> Energy for last cycle=                                 -43.9250068830        
+STEPS         10000
+BFGSMIN    
+BFGSCONV            0.0000000001
+POINTS
+AX       0.9605438685         1.376450388       -0.6726878824    
+AX      -0.8272958603        0.1306868437         1.250706354    
+AX       -1.207904708       -0.4956463954       -0.5132808726    
+AX       0.6037365116       -0.8299066734       -0.8277591753    
+AX       -1.124296429       -0.7690835866        0.5934049836    
+AX        1.106214407        0.6965791518        0.2032894800    
+AX       0.8652592881        0.2781985893       -0.8463885024    
+AX      -0.6700354968E-01   -0.5962232188        0.9137962767    
+AX       0.1787522024        0.5135994822        0.8505036612    
+AX      -0.2789207512       -0.9540156675       -0.1279123613    
+AX       0.9840110252E-01    0.8253558000       -0.2368670623    
+AX      -0.2030936774       -0.7346373631E-01   -0.8303537929    
+AX      -0.5883068141        0.8995124753E-01    0.1818357189    
+AX       0.4839144090       -0.1924822249        0.6171317517E-01