Skip to content

Commit 2bb7eee

Browse files
authored
Merge pull request #174 from giovanni-br/molkit
Adding tutorial to the molkit
2 parents a6f9eb6 + 65c767a commit 2bb7eee

File tree

4 files changed

+1105
-188
lines changed

4 files changed

+1105
-188
lines changed

examples/example.fcidump

Lines changed: 115 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,115 @@
1+
&FCI NORB= 4,NELEC= 4,MS2=0,
2+
ORBSYM=1,1,1,1,
3+
ISYM=1,
4+
&END
5+
0.3499742123097077 1 1 1 1
6+
-2.498001805406602e-16 1 1 2 1
7+
0.3187342023639617 1 1 2 2
8+
-0.05760857527185771 1 1 3 1
9+
-1.110223024625157e-16 1 1 3 2
10+
0.3220240709613745 1 1 3 3
11+
1.387778780781446e-16 1 1 4 1
12+
-0.05991995008750695 1 1 4 2
13+
-6.938893903907228e-18 1 1 4 3
14+
0.3621561856539379 1 1 4 4
15+
-2.914335439641036e-16 2 1 1 1
16+
0.1642654175746083 2 1 2 1
17+
4.163336342344337e-17 2 1 2 2
18+
-5.551115123125783e-17 2 1 3 1
19+
0.06981328566162441 2 1 3 2
20+
2.012279232133096e-16 2 1 3 3
21+
-0.0304856292338336 2 1 4 1
22+
6.938893903907228e-17 2 1 4 2
23+
0.1683938036450707 2 1 4 3
24+
-4.85722573273506e-16 2 1 4 4
25+
0.3187342023639616 2 2 1 1
26+
1.387778780781446e-17 2 2 2 1
27+
0.332316870291691 2 2 2 2
28+
0.01754743835178967 2 2 3 1
29+
1.387778780781446e-16 2 2 3 2
30+
0.3353562107746392 2 2 3 3
31+
8.326672684688674e-17 2 2 4 1
32+
0.0152359076849083 2 2 4 2
33+
8.326672684688674e-17 2 2 4 3
34+
0.3306045769036404 2 2 4 4
35+
-0.05760857527185767 3 1 1 1
36+
-6.245004513516506e-17 3 1 2 1
37+
0.01754743835178967 3 1 2 2
38+
0.1276194809490623 3 1 3 1
39+
1.665334536937735e-16 3 1 3 2
40+
0.01816042619236698 3 1 3 3
41+
-8.326672684688674e-17 3 1 4 1
42+
0.129061412900203 3 1 4 2
43+
-3.747002708109903e-16 3 1 4 3
44+
-0.06015443486773168 3 1 4 4
45+
-1.318389841742373e-16 3 2 1 1
46+
0.06981328566162442 3 2 2 1
47+
1.665334536937735e-16 3 2 2 2
48+
1.665334536937735e-16 3 2 3 1
49+
0.1460718360858071 3 2 3 2
50+
-6.938893903907228e-17 3 2 3 3
51+
0.1039908809723566 3 2 4 1
52+
3.469446951953614e-17 3 2 4 2
53+
0.07291782739227803 3 2 4 3
54+
-3.261280134836397e-16 3 2 4 4
55+
0.3220240709613745 3 3 1 1
56+
2.081668171172169e-16 3 3 2 1
57+
0.3353562107746392 3 3 2 2
58+
0.01816042619236699 3 3 3 1
59+
-1.110223024625157e-16 3 3 3 2
60+
0.3420576807178073 3 3 3 3
61+
-2.775557561562891e-16 3 3 4 1
62+
0.01784240987907962 3 3 4 2
63+
2.914335439641036e-16 3 3 4 3
64+
0.3351920397593786 3 3 4 4
65+
1.52655665885959e-16 4 1 1 1
66+
-0.0304856292338336 4 1 2 1
67+
8.326672684688674e-17 4 1 2 2
68+
-8.326672684688674e-17 4 1 3 1
69+
0.1039908809723566 4 1 3 2
70+
-2.567390744445674e-16 4 1 3 3
71+
0.123330670470909 4 1 4 1
72+
-2.983724378680108e-16 4 1 4 2
73+
-0.0305887632454903 4 1 4 3
74+
8.326672684688674e-17 4 1 4 4
75+
-0.05991995008750692 4 2 1 1
76+
8.326672684688674e-17 4 2 2 1
77+
0.01523590768490828 4 2 2 2
78+
0.1290614129002031 4 2 3 1
79+
4.85722573273506e-17 4 2 3 2
80+
0.01784240987907961 4 2 3 3
81+
-2.983724378680108e-16 4 2 4 1
82+
0.1321793953169099 4 2 4 2
83+
-2.498001805406602e-16 4 2 4 3
84+
-0.06336384545113198 4 2 4 4
85+
-2.081668171172169e-17 4 3 1 1
86+
0.1683938036450707 4 3 2 1
87+
1.318389841742373e-16 4 3 2 2
88+
-3.747002708109903e-16 4 3 3 1
89+
0.07291782739227805 4 3 3 2
90+
2.844946500601964e-16 4 3 3 3
91+
-0.0305887632454903 4 3 4 1
92+
-2.498001805406602e-16 4 3 4 2
93+
0.175364225960666 4 3 4 3
94+
-2.289834988289385e-16 4 3 4 4
95+
0.3621561856539378 4 4 1 1
96+
-4.996003610813204e-16 4 4 2 1
97+
0.3306045769036404 4 4 2 2
98+
-0.0601544348677317 4 4 3 1
99+
-3.05311331771918e-16 4 4 3 2
100+
0.3351920397593786 4 4 3 3
101+
1.110223024625157e-16 4 4 4 1
102+
-0.06336384545113199 4 4 4 2
103+
-2.498001805406602e-16 4 4 4 3
104+
0.3791549038771729 4 4 4 4
105+
-1.138312749838361 1 1 0 0
106+
4.440892098500626e-16 2 1 0 0
107+
-1.046210689921655 2 2 0 0
108+
0.09232698471396558 3 1 0 0
109+
2.775557561562891e-16 3 2 0 0
110+
-0.9826377000736198 3 3 0 0
111+
8.326672684688674e-17 4 1 0 0
112+
0.07411836288065318 4 2 0 0
113+
-1.387778780781446e-16 4 3 0 0
114+
-0.972184230939295 4 4 0 0
115+
1.146550777804458 0 0 0 0

0 commit comments

Comments
 (0)