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qmckl/org/qmckl_tests.org

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Added 'N' and 'T' in coord
2021-05-19 00:28:56 +02:00
#+TITLE: Data for Tests
# -*- org-image-actual-width: 300 -*-
* CHBrClF
This test is the all-electron Hartree-Fock wave function of CHClBr,
in the aug-cc-pVTZ basis set. This is a non-symmetric molecule made
of 5 atoms, heavy and light one. The aug-cc-pVTZ basis set has both
diffuse and compact Gaussians, with large and small contractions,
and with a high maximum angular momentum.
[[./chbrclf.png]]
| Number of atoms | 5 |
| Number of alpha electrons | 34 |
| Number of beta electrons | 34 |
| Max number of primitives | 15 |
| Highest angular momentum | F |
| Atomic basis set | aug-cc-pVTZ |
| Nuclear repulsion energy | 318.2309879436158 |
| Number of primitives | 502 |
| Number of cartesian basis functions | 263 |
| Number of molecular orbitals | 224 |
| Hartree-Fock energy | -3169.90467157 Ha |
** XYZ coordinates
#+BEGIN_example
5
CHBrClF
C 0.580107 0.471341 0.411546
H 0.618322 0.595674 1.499355
F 0.786938 1.650849 -0.204021
Cl 1.850884 -0.689476 -0.067323
Br -1.218470 -0.187436 -0.028227
#+END_example
Nuclear coordinates are stored in atomic units in transposed format.
#+begin_src c :tangle ../tests/chbrclf.h
#define chbrclf_nucl_num ((int64_t) 5)
Fixed Makefile
2021-05-19 01:35:34 +02:00
double chbrclf_charge[chbrclf_nucl_num] = { 6., 1., 9., 17., 35. };
Added 'N' and 'T' in coord
2021-05-19 00:28:56 +02:00
Fixed Makefile
2021-05-19 01:35:34 +02:00
double chbrclf_nucl_coord[3][chbrclf_nucl_num] =
Added 'N' and 'T' in coord
2021-05-19 00:28:56 +02:00
{ { 1.096243353458458e+00, 1.168459237342663e+00, 1.487097297712132e+00, 3.497663849983889e+00, -2.302574592081335e+00 },
{ 8.907054016973815e-01, 1.125660720053393e+00, 3.119652484478797e+00, -1.302920810073182e+00, -3.542027060505035e-01 },
{ 7.777092280258892e-01, 2.833370314829343e+00, -3.855438138411500e-01, -1.272220319439064e-01, -5.334129934317614e-02 } };
#+end_src
** Atomic basis set
#+BEGIN_example
HYDROGEN
S 5
1 3.387000E+01 6.068000E-03
2 5.095000E+00 4.530800E-02
3 1.159000E+00 2.028220E-01
4 3.258000E-01 5.039030E-01
5 1.027000E-01 3.834210E-01
S 1
1 3.258000E-01 1.000000E+00
S 1
1 1.027000E-01 1.000000E+00
S 1
1 0.0252600 1.0000000
P 1
1 1.407000E+00 1.000000E+00
P 1
1 3.880000E-01 1.000000E+00
P 1
1 0.1020000 1.0000000
D 1
1 1.057000E+00 1.0000000
D 1
1 0.2470000 1.0000000
CARBON
S 10
1 8.236000E+03 5.310000E-04
2 1.235000E+03 4.108000E-03
3 2.808000E+02 2.108700E-02
4 7.927000E+01 8.185300E-02
5 2.559000E+01 2.348170E-01
6 8.997000E+00 4.344010E-01
7 3.319000E+00 3.461290E-01
8 9.059000E-01 3.937800E-02
9 3.643000E-01 -8.983000E-03
10 1.285000E-01 2.385000E-03
S 10
1 8.236000E+03 -1.130000E-04
2 1.235000E+03 -8.780000E-04
3 2.808000E+02 -4.540000E-03
4 7.927000E+01 -1.813300E-02
5 2.559000E+01 -5.576000E-02
6 8.997000E+00 -1.268950E-01
7 3.319000E+00 -1.703520E-01
8 9.059000E-01 1.403820E-01
9 3.643000E-01 5.986840E-01
10 1.285000E-01 3.953890E-01
S 1
1 9.059000E-01 1.000000E+00
S 1
1 1.285000E-01 1.000000E+00
S 1
1 0.0440200 1.0000000
P 5
1 1.871000E+01 1.403100E-02
2 4.133000E+00 8.686600E-02
3 1.200000E+00 2.902160E-01
4 3.827000E-01 5.010080E-01
5 1.209000E-01 3.434060E-01
P 1
1 3.827000E-01 1.000000E+00
P 1
1 1.209000E-01 1.000000E+00
P 1
1 0.0356900 1.0000000
D 1
1 1.097000E+00 1.000000E+00
D 1
1 3.180000E-01 1.000000E+00
D 1
1 0.1000000 1.0000000
F 1
1 7.610000E-01 1.0000000
F 1
1 0.2680000 1.0000000
FLUORINE
S 10
1 1.950000E+04 5.070000E-04
2 2.923000E+03 3.923000E-03
3 6.645000E+02 2.020000E-02
4 1.875000E+02 7.901000E-02
5 6.062000E+01 2.304390E-01
6 2.142000E+01 4.328720E-01
7 7.950000E+00 3.499640E-01
8 2.257000E+00 4.323300E-02
9 8.815000E-01 -7.892000E-03
10 3.041000E-01 2.384000E-03
S 10
1 1.950000E+04 -1.170000E-04
2 2.923000E+03 -9.120000E-04
3 6.645000E+02 -4.717000E-03
4 1.875000E+02 -1.908600E-02
5 6.062000E+01 -5.965500E-02
6 2.142000E+01 -1.400100E-01
7 7.950000E+00 -1.767820E-01
8 2.257000E+00 1.716250E-01
9 8.815000E-01 6.050430E-01
10 3.041000E-01 3.695120E-01
S 1
1 2.257000E+00 1.000000E+00
S 1
1 3.041000E-01 1.000000E+00
S 1
1 0.0915800 1.0000000
P 5
1 4.388000E+01 1.666500E-02
2 9.926000E+00 1.044720E-01
3 2.930000E+00 3.172600E-01
4 9.132000E-01 4.873430E-01
5 2.672000E-01 3.346040E-01
P 1
1 9.132000E-01 1.000000E+00
P 1
1 2.672000E-01 1.000000E+00
P 1
1 0.0736100 1.0000000
D 1
1 3.107000E+00 1.000000E+00
D 1
1 8.550000E-01 1.000000E+00
D 1
1 0.2920000 1.0000000
F 1
1 1.917000E+00 1.0000000
F 1
1 0.7240000 1.0000000
S 20
1 1.063900E+07 7.000000E-07
2 1.593400E+06 5.700000E-06
3 3.626100E+05 3.030000E-05
4 1.027000E+05 1.275000E-04
5 3.350100E+04 4.659000E-04
6 1.209300E+04 1.509600E-03
7 4.715900E+03 4.485200E-03
8 1.955600E+03 1.198350E-02
9 8.526100E+02 2.895710E-02
10 3.876700E+02 5.815660E-02
11 1.826800E+02 8.881330E-02
12 8.824500E+01 4.452440E-02
13 3.926300E+01 -2.060387E-01
14 1.923400E+01 -5.127017E-01
15 9.405700E+00 -1.509349E-01
16 4.160100E+00 6.789203E-01
17 1.899500E+00 5.817697E-01
18 6.047200E-01 4.675550E-02
19 3.011400E-01 -1.118250E-02
20 1.251500E-01 2.440200E-03
S 20
1 1.063900E+07 -2.000000E-07
2 1.593400E+06 -1.800000E-06
3 3.626100E+05 -9.300000E-06
4 1.027000E+05 -3.910000E-05
5 3.350100E+04 -1.428000E-04
6 1.209300E+04 -4.628000E-04
7 4.715900E+03 -1.375000E-03
8 1.955600E+03 -3.678400E-03
9 8.526100E+02 -8.898100E-03
10 3.876700E+02 -1.795290E-02
11 1.826800E+02 -2.757320E-02
12 8.824500E+01 -1.409530E-02
13 3.926300E+01 6.725610E-02
14 1.923400E+01 1.766928E-01
15 9.405700E+00 5.288610E-02
16 4.160100E+00 -3.075955E-01
17 1.899500E+00 -4.700658E-01
18 6.047200E-01 2.558761E-01
19 3.011400E-01 6.980341E-01
20 1.251500E-01 2.967256E-01
S 1
1 6.047200E-01 1.000000E+00
S 1
1 1.251500E-01 1.000000E+00
S 1
1 0.0455930 1.0000000
P 13
1 8.676500E+03 4.357000E-04
2 2.055900E+03 3.781500E-03
3 6.662300E+02 2.047820E-02
4 2.531000E+02 7.928340E-02
5 1.061200E+02 2.178473E-01
6 4.724200E+01 3.878585E-01
7 2.182500E+01 3.594350E-01
8 9.968400E+00 1.121995E-01
9 4.517100E+00 4.387400E-03
10 1.998200E+00 1.780900E-03
11 7.098800E-01 -4.576000E-04
12 2.814500E-01 2.122000E-04
13 1.020400E-01 -7.340000E-05
P 9
1 6.633000E+02 -6.521450E-04
2 1.568000E+02 -5.194450E-03
3 4.998000E+01 -2.469380E-02
4 1.842000E+01 -7.281670E-02
5 7.240000E+00 -1.340300E-01
6 2.922000E+00 -9.477420E-02
7 1.022000E+00 2.622890E-01
8 3.818000E-01 5.646670E-01
9 1.301000E-01 3.412500E-01
P 1
1 1.022000E+00 1.000000E+00
P 1
1 1.301000E-01 1.000000E+00
P 1
1 0.0419000 1.0000000
D 1
1 1.046000E+00 1.000000E+00
D 1
1 3.440000E-01 1.000000E+00
D 1
1 0.1350000 1.0000000
F 1
1 7.060000E-01 1.0000000
F 1
1 0.3120000 1.0000000
CHLORINE
S 15
1 4.561000E+05 4.929700E-05
2 6.833000E+04 3.830290E-04
3 1.555000E+04 2.008540E-03
4 4.405000E+03 8.385580E-03
5 1.439000E+03 2.947030E-02
6 5.204000E+02 8.783250E-02
7 2.031000E+02 2.114730E-01
8 8.396000E+01 3.653640E-01
9 3.620000E+01 3.408840E-01
10 1.583000E+01 1.021330E-01
11 6.334000E+00 3.116750E-03
12 2.694000E+00 1.057510E-03
13 9.768000E-01 -3.780000E-04
14 4.313000E-01 1.561360E-04
15 1.625000E-01 -5.141260E-05
S 15
1 4.561000E+05 -1.383040E-05
2 6.833000E+04 -1.072790E-04
3 1.555000E+04 -5.650830E-04
4 4.405000E+03 -2.361350E-03
5 1.439000E+03 -8.458860E-03
6 5.204000E+02 -2.596380E-02
7 2.031000E+02 -6.863620E-02
8 8.396000E+01 -1.418740E-01
9 3.620000E+01 -1.993190E-01
10 1.583000E+01 -1.956620E-02
11 6.334000E+00 4.997410E-01
12 2.694000E+00 5.637360E-01
13 9.768000E-01 7.903250E-02
14 4.313000E-01 -8.350910E-03
15 1.625000E-01 2.324560E-03
S 15
1 4.561000E+05 4.185460E-06
2 6.833000E+04 3.243950E-05
3 1.555000E+04 1.711050E-04
4 4.405000E+03 7.141760E-04
5 1.439000E+03 2.567050E-03
6 5.204000E+02 7.885520E-03
7 2.031000E+02 2.108670E-02
8 8.396000E+01 4.422640E-02
9 3.620000E+01 6.516700E-02
10 1.583000E+01 6.030120E-03
11 6.334000E+00 -2.064950E-01
12 2.694000E+00 -4.058710E-01
13 9.768000E-01 7.595580E-02
14 4.313000E-01 7.256610E-01
15 1.625000E-01 3.944230E-01
S 1
1 9.768000E-01 1.000000E+00
S 1
1 1.625000E-01 1.000000E+00
S 1
1 0.0591000 1.0000000
P 9
1 6.633000E+02 2.404480E-03
2 1.568000E+02 1.921480E-02
3 4.998000E+01 8.850970E-02
4 1.842000E+01 2.560200E-01
5 7.240000E+00 4.369270E-01
6 2.922000E+00 3.503340E-01
7 1.022000E+00 5.854950E-02
8 3.818000E-01 -4.584230E-03
9 1.301000E-01 2.269700E-03
P 9
1 6.633000E+02 -6.521450E-04
2 1.568000E+02 -5.194450E-03
3 4.998000E+01 -2.469380E-02
4 1.842000E+01 -7.281670E-02
5 7.240000E+00 -1.340300E-01
6 2.922000E+00 -9.477420E-02
7 1.022000E+00 2.622890E-01
8 3.818000E-01 5.646670E-01
9 1.301000E-01 3.412500E-01
P 1
1 1.022000E+00 1.000000E+00
P 1
1 1.301000E-01 1.000000E+00
P 1
1 0.0419000 1.0000000
D 1
1 1.046000E+00 1.000000E+00
D 1
1 3.440000E-01 1.000000E+00
D 1
1 0.1350000 1.0000000
F 1
1 7.060000E-01 1.0000000
F 1
1 0.3120000 1.0000000
BROMINE
S 20
1 1.063900E+07 5.900000E-06
2 1.593400E+06 4.610000E-05
3 3.626100E+05 2.422000E-04
4 1.027000E+05 1.022600E-03
5 3.350100E+04 3.711300E-03
6 1.209300E+04 1.197850E-02
7 4.715900E+03 3.469270E-02
8 1.955600E+03 8.912390E-02
9 8.526100E+02 1.934557E-01
10 3.876700E+02 3.209019E-01
11 1.826800E+02 3.299233E-01
12 8.824500E+01 1.494121E-01
13 3.926300E+01 1.499380E-02
14 1.923400E+01 -9.165000E-04
15 9.405700E+00 4.380000E-04
16 4.160100E+00 -2.398000E-04
17 1.899500E+00 7.360000E-05
18 6.047200E-01 -3.670000E-05
19 3.011400E-01 2.390000E-05
20 1.251500E-01 -5.600000E-06
S 20
1 1.063900E+07 -1.900000E-06
2 1.593400E+06 -1.450000E-05
3 3.626100E+05 -7.610000E-05
4 1.027000E+05 -3.210000E-04
5 3.350100E+04 -1.170900E-03
6 1.209300E+04 -3.796800E-03
7 4.715900E+03 -1.123070E-02
8 1.955600E+03 -2.992770E-02
9 8.526100E+02 -7.127060E-02
10 3.876700E+02 -1.403136E-01
11 1.826800E+02 -2.030763E-01
12 8.824500E+01 -9.609850E-02
13 3.926300E+01 3.558086E-01
14 1.923400E+01 5.921792E-01
15 9.405700E+00 2.215977E-01
16 4.160100E+00 1.376480E-02
17 1.899500E+00 8.395000E-04
18 6.047200E-01 -4.510000E-05
19 3.011400E-01 -8.500000E-06
20 1.251500E-01 -1.240000E-05
S 20
1 1.063900E+07 7.000000E-07
2 1.593400E+06 5.700000E-06
3 3.626100E+05 3.030000E-05
4 1.027000E+05 1.275000E-04
5 3.350100E+04 4.659000E-04
6 1.209300E+04 1.509600E-03
7 4.715900E+03 4.485200E-03
8 1.955600E+03 1.198350E-02
9 8.526100E+02 2.895710E-02
10 3.876700E+02 5.815660E-02
11 1.826800E+02 8.881330E-02
12 8.824500E+01 4.452440E-02
13 3.926300E+01 -2.060387E-01
14 1.923400E+01 -5.127017E-01
15 9.405700E+00 -1.509349E-01
16 4.160100E+00 6.789203E-01
17 1.899500E+00 5.817697E-01
18 6.047200E-01 4.675550E-02
19 3.011400E-01 -1.118250E-02
20 1.251500E-01 2.440200E-03
S 20
1 1.063900E+07 -2.000000E-07
2 1.593400E+06 -1.800000E-06
3 3.626100E+05 -9.300000E-06
4 1.027000E+05 -3.910000E-05
5 3.350100E+04 -1.428000E-04
6 1.209300E+04 -4.628000E-04
7 4.715900E+03 -1.375000E-03
8 1.955600E+03 -3.678400E-03
9 8.526100E+02 -8.898100E-03
10 3.876700E+02 -1.795290E-02
11 1.826800E+02 -2.757320E-02
12 8.824500E+01 -1.409530E-02
13 3.926300E+01 6.725610E-02
14 1.923400E+01 1.766928E-01
15 9.405700E+00 5.288610E-02
16 4.160100E+00 -3.075955E-01
17 1.899500E+00 -4.700658E-01
18 6.047200E-01 2.558761E-01
19 3.011400E-01 6.980341E-01
20 1.251500E-01 2.967256E-01
S 1
1 6.047200E-01 1.000000E+00
S 1
1 1.251500E-01 1.000000E+00
S 1
1 0.0455930 1.0000000
P 13
1 8.676500E+03 4.357000E-04
2 2.055900E+03 3.781500E-03
3 6.662300E+02 2.047820E-02
4 2.531000E+02 7.928340E-02
5 1.061200E+02 2.178473E-01
6 4.724200E+01 3.878585E-01
7 2.182500E+01 3.594350E-01
8 9.968400E+00 1.121995E-01
9 4.517100E+00 4.387400E-03
10 1.998200E+00 1.780900E-03
11 7.098800E-01 -4.576000E-04
12 2.814500E-01 2.122000E-04
13 1.020400E-01 -7.340000E-05
P 13
1 8.676500E+03 -1.748000E-04
2 2.055900E+03 -1.526300E-03
3 6.662300E+02 -8.339900E-03
4 2.531000E+02 -3.322030E-02
5 1.061200E+02 -9.541800E-02
6 4.724200E+01 -1.824026E-01
7 2.182500E+01 -1.558308E-01
8 9.968400E+00 1.867899E-01
9 4.517100E+00 5.427733E-01
10 1.998200E+00 3.873309E-01
11 7.098800E-01 4.530690E-02
12 2.814500E-01 -4.378400E-03
13 1.020400E-01 1.811100E-03
P 13
1 8.676500E+03 4.510000E-05
2 2.055900E+03 3.964000E-04
3 6.662300E+02 2.155500E-03
4 2.531000E+02 8.672000E-03
5 1.061200E+02 2.486800E-02
6 4.724200E+01 4.854720E-02
7 2.182500E+01 3.961560E-02
8 9.968400E+00 -6.057490E-02
9 4.517100E+00 -1.871699E-01
10 1.998200E+00 -1.377757E-01
11 7.098800E-01 2.928021E-01
12 2.814500E-01 5.760896E-01
13 1.020400E-01 3.078617E-01
P 1
1 7.098800E-01 1.000000E+00
P 1
1 1.020400E-01 1.000000E+00
P 1
1 0.0351420 1.0000000
D 8
1 4.038300E+02 1.473200E-03
2 1.211700E+02 1.267250E-02
3 4.634500E+01 5.804510E-02
4 1.972100E+01 1.705103E-01
5 8.862400E+00 3.185958E-01
6 3.996200E+00 3.845023E-01
7 1.763600E+00 2.737737E-01
8 7.061900E-01 7.439670E-02
D 1
1 7.061900E-01 1.000000E+00
D 1
1 2.639000E-01 1.000000E+00
D 1
1 0.1047000 1.0000000
F 1
1 5.515000E-01 1.0000000
F 1
1 0.2580000 1.0000000
#+END_example
Added test data for ch3clbrf
2021-06-03 18:26:00 +02:00
#+begin_src c :tangle ../tests/chbrclf.h
#define chbrclf_shell_num 72
#define chbrclf_prim_num 297
Fix AO tests
2021-06-03 22:34:23 +02:00
int64_t chbrclf_basis_shell_center[chbrclf_shell_num] =
Added test data for ch3clbrf
2021-06-03 18:26:00 +02:00
{1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3,
3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,
4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5};
Fix AO tests
2021-06-03 22:34:23 +02:00
int32_t chbrclf_basis_shell_ang_mom[chbrclf_shell_num] =
Added test data for ch3clbrf
2021-06-03 18:26:00 +02:00
{0, 0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 3, 3, 0, 0, 0, 0, 1, 1, 1, 2, 2, 0,
0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 3, 3, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1,
2, 2, 2, 3, 3, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 3, 3};
Fix AO tests
2021-06-03 22:34:23 +02:00
int64_t chbrclf_basis_shell_prim_num[chbrclf_shell_num] =
{10, 10, 1, 1, 1, 5, 1, 1, 1, 1, 1, 1, 1, 1, 5, 1, 1, 1, 1, 1, 1, 1, 1, 10,
10, 1, 1, 1, 5, 1, 1, 1, 1, 1, 1, 1, 1, 15, 15, 15, 1, 1, 1, 9, 9, 1, 1, 1,
1, 1, 1, 1, 1, 20, 20, 20, 20, 1, 1, 1, 13, 13, 13, 1, 1, 1, 8, 1, 1, 1, 1,
1};
int64_t chbrclf_basis_shell_prim_index[chbrclf_shell_num] =
Added test data for ch3clbrf
2021-06-03 18:26:00 +02:00
{1, 11, 21, 22, 23, 24, 29, 30, 31, 32, 33, 34, 35, 36, 37, 42, 43, 44, 45,
46, 47, 48, 49, 50, 60, 70, 71, 72, 73, 78, 79, 80, 81, 82, 83, 84, 85, 86,
101, 116, 131, 132, 133, 134, 143, 152, 153, 154, 155, 156, 157, 158, 159,
160, 180, 200, 220, 240, 241, 242, 243, 256, 269, 282, 283, 284, 285, 293,
294, 295, 296, 297};
Fix AO tests
2021-06-03 22:34:23 +02:00
double chbrclf_basis_shell_factor[chbrclf_shell_num] =
Added test data for ch3clbrf
2021-06-03 18:26:00 +02:00
{1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.};
Fix AO tests
2021-06-03 22:34:23 +02:00
double chbrclf_basis_exponent[chbrclf_prim_num] =
Added test data for ch3clbrf
2021-06-03 18:26:00 +02:00
{8.2360000000000000e+03, 1.2350000000000000e+03, 2.8080000000000001e+02,
7.9269999999999996e+01, 2.5590000000000000e+01, 8.9969999999999999e+00,
3.3190000000000000e+00, 9.0590000000000004e-01, 3.6430000000000001e-01,
1.2850000000000000e-01, 8.2360000000000000e+03, 1.2350000000000000e+03,
2.8080000000000001e+02, 7.9269999999999996e+01, 2.5590000000000000e+01,
8.9969999999999999e+00, 3.3190000000000000e+00, 9.0590000000000004e-01,
3.6430000000000001e-01, 1.2850000000000000e-01, 9.0590000000000004e-01,
1.2850000000000000e-01, 4.4019999999999997e-02, 1.8710000000000001e+01,
4.1330000000000000e+00, 1.2000000000000000e+00, 3.8269999999999998e-01,
1.2089999999999999e-01, 3.8269999999999998e-01, 1.2089999999999999e-01,
3.5690000000000000e-02, 1.0970000000000000e+00, 3.1800000000000000e-01,
1.0000000000000001e-01, 7.6100000000000001e-01, 2.6800000000000002e-01,
3.3869999999999997e+01, 5.0949999999999998e+00, 1.1590000000000000e+00,
3.2579999999999998e-01, 1.0270000000000000e-01, 3.2579999999999998e-01,
1.0270000000000000e-01, 2.5260000000000001e-02, 1.4070000000000000e+00,
3.8800000000000001e-01, 1.0199999999999999e-01, 1.0569999999999999e+00,
2.4700000000000000e-01, 1.9500000000000000e+04, 2.9230000000000000e+03,
6.6450000000000000e+02, 1.8750000000000000e+02, 6.0619999999999997e+01,
2.1420000000000002e+01, 7.9500000000000002e+00, 2.2570000000000001e+00,
8.8149999999999995e-01, 3.0409999999999998e-01, 1.9500000000000000e+04,
2.9230000000000000e+03, 6.6450000000000000e+02, 1.8750000000000000e+02,
6.0619999999999997e+01, 2.1420000000000002e+01, 7.9500000000000002e+00,
2.2570000000000001e+00, 8.8149999999999995e-01, 3.0409999999999998e-01,
2.2570000000000001e+00, 3.0409999999999998e-01, 9.1579999999999995e-02,
4.3880000000000003e+01, 9.9260000000000002e+00, 2.9300000000000002e+00,
9.1320000000000001e-01, 2.6719999999999999e-01, 9.1320000000000001e-01,
2.6719999999999999e-01, 7.3609999999999995e-02, 3.1070000000000002e+00,
8.5499999999999998e-01, 2.9199999999999998e-01, 1.9170000000000000e+00,
7.2399999999999998e-01, 4.5610000000000000e+05, 6.8330000000000000e+04,
1.5550000000000000e+04, 4.4050000000000000e+03, 1.4390000000000000e+03,
5.2039999999999998e+02, 2.0309999999999999e+02, 8.3959999999999994e+01,
3.6200000000000003e+01, 1.5830000000000000e+01, 6.3339999999999996e+00,
2.6940000000000000e+00, 9.7680000000000000e-01, 4.3130000000000002e-01,
1.6250000000000001e-01, 4.5610000000000000e+05, 6.8330000000000000e+04,
1.5550000000000000e+04, 4.4050000000000000e+03, 1.4390000000000000e+03,
5.2039999999999998e+02, 2.0309999999999999e+02, 8.3959999999999994e+01,
3.6200000000000003e+01, 1.5830000000000000e+01, 6.3339999999999996e+00,
2.6940000000000000e+00, 9.7680000000000000e-01, 4.3130000000000002e-01,
1.6250000000000001e-01, 4.5610000000000000e+05, 6.8330000000000000e+04,
1.5550000000000000e+04, 4.4050000000000000e+03, 1.4390000000000000e+03,
5.2039999999999998e+02, 2.0309999999999999e+02, 8.3959999999999994e+01,
3.6200000000000003e+01, 1.5830000000000000e+01, 6.3339999999999996e+00,
2.6940000000000000e+00, 9.7680000000000000e-01, 4.3130000000000002e-01,
1.6250000000000001e-01, 9.7680000000000000e-01, 1.6250000000000001e-01,
5.9100000000000000e-02, 6.6329999999999995e+02, 1.5680000000000001e+02,
4.9979999999999997e+01, 1.8420000000000002e+01, 7.2400000000000002e+00,
2.9220000000000002e+00, 1.0220000000000000e+00, 3.8179999999999997e-01,
1.3009999999999999e-01, 6.6329999999999995e+02, 1.5680000000000001e+02,
4.9979999999999997e+01, 1.8420000000000002e+01, 7.2400000000000002e+00,
2.9220000000000002e+00, 1.0220000000000000e+00, 3.8179999999999997e-01,
1.3009999999999999e-01, 1.0220000000000000e+00, 1.3009999999999999e-01,
4.1900000000000000e-02, 1.0460000000000000e+00, 3.4399999999999997e-01,
1.3500000000000001e-01, 7.0599999999999996e-01, 3.1200000000000000e-01,
1.0639000000000000e+07, 1.5934000000000000e+06, 3.6261000000000000e+05,
1.0270000000000000e+05, 3.3501000000000000e+04, 1.2093000000000000e+04,
4.7158999999999996e+03, 1.9555999999999999e+03, 8.5261000000000001e+02,
3.8767000000000002e+02, 1.8268000000000001e+02, 8.8245000000000005e+01,
3.9262999999999998e+01, 1.9234000000000002e+01, 9.4056999999999995e+00,
4.1600999999999999e+00, 1.8995000000000000e+00, 6.0472000000000004e-01,
3.0114000000000002e-01, 1.2515000000000001e-01, 1.0639000000000000e+07,
1.5934000000000000e+06, 3.6261000000000000e+05, 1.0270000000000000e+05,
3.3501000000000000e+04, 1.2093000000000000e+04, 4.7158999999999996e+03,
1.9555999999999999e+03, 8.5261000000000001e+02, 3.8767000000000002e+02,
1.8268000000000001e+02, 8.8245000000000005e+01, 3.9262999999999998e+01,
1.9234000000000002e+01, 9.4056999999999995e+00, 4.1600999999999999e+00,
1.8995000000000000e+00, 6.0472000000000004e-01, 3.0114000000000002e-01,
1.2515000000000001e-01, 1.0639000000000000e+07, 1.5934000000000000e+06,
3.6261000000000000e+05, 1.0270000000000000e+05, 3.3501000000000000e+04,
1.2093000000000000e+04, 4.7158999999999996e+03, 1.9555999999999999e+03,
8.5261000000000001e+02, 3.8767000000000002e+02, 1.8268000000000001e+02,
8.8245000000000005e+01, 3.9262999999999998e+01, 1.9234000000000002e+01,
9.4056999999999995e+00, 4.1600999999999999e+00, 1.8995000000000000e+00,
6.0472000000000004e-01, 3.0114000000000002e-01, 1.2515000000000001e-01,
1.0639000000000000e+07, 1.5934000000000000e+06, 3.6261000000000000e+05,
1.0270000000000000e+05, 3.3501000000000000e+04, 1.2093000000000000e+04,
4.7158999999999996e+03, 1.9555999999999999e+03, 8.5261000000000001e+02,
3.8767000000000002e+02, 1.8268000000000001e+02, 8.8245000000000005e+01,
3.9262999999999998e+01, 1.9234000000000002e+01, 9.4056999999999995e+00,
4.1600999999999999e+00, 1.8995000000000000e+00, 6.0472000000000004e-01,
3.0114000000000002e-01, 1.2515000000000001e-01, 6.0472000000000004e-01,
1.2515000000000001e-01, 4.5593000000000002e-02, 8.6765000000000000e+03,
2.0559000000000001e+03, 6.6623000000000002e+02, 2.5309999999999999e+02,
1.0612000000000000e+02, 4.7241999999999997e+01, 2.1824999999999999e+01,
9.9684000000000008e+00, 4.5171000000000001e+00, 1.9982000000000000e+00,
7.0987999999999996e-01, 2.8144999999999998e-01, 1.0204000000000001e-01,
8.6765000000000000e+03, 2.0559000000000001e+03, 6.6623000000000002e+02,
2.5309999999999999e+02, 1.0612000000000000e+02, 4.7241999999999997e+01,
2.1824999999999999e+01, 9.9684000000000008e+00, 4.5171000000000001e+00,
1.9982000000000000e+00, 7.0987999999999996e-01, 2.8144999999999998e-01,
1.0204000000000001e-01, 8.6765000000000000e+03, 2.0559000000000001e+03,
6.6623000000000002e+02, 2.5309999999999999e+02, 1.0612000000000000e+02,
4.7241999999999997e+01, 2.1824999999999999e+01, 9.9684000000000008e+00,
4.5171000000000001e+00, 1.9982000000000000e+00, 7.0987999999999996e-01,
2.8144999999999998e-01, 1.0204000000000001e-01, 7.0987999999999996e-01,
1.0204000000000001e-01, 3.5142000000000000e-02, 4.0382999999999998e+02,
1.2117000000000000e+02, 4.6344999999999999e+01, 1.9721000000000000e+01,
8.8623999999999992e+00, 3.9962000000000000e+00, 1.7636000000000001e+00,
7.0618999999999998e-01, 7.0618999999999998e-01, 2.6390000000000002e-01,
1.0470000000000000e-01, 5.5149999999999999e-01, 2.5800000000000001e-01};
Fix AO tests
2021-06-03 22:34:23 +02:00
double chbrclf_basis_coefficient[chbrclf_prim_num] =
Added test data for ch3clbrf
2021-06-03 18:26:00 +02:00
{5.3100000000000000e-04, 4.1079999999999997e-03, 2.1087000000000002e-02,
8.1852999999999995e-02, 2.3481700000000000e-01, 4.3440099999999998e-01,
3.4612900000000002e-01, 3.9378000000000003e-02, -8.9829999999999997e-03,
2.3850000000000000e-03, -1.1300000000000000e-04, -8.7799999999999998e-04,
-4.5399999999999998e-03, -1.8133000000000000e-02, -5.5759999999999997e-02,
-1.2689500000000001e-01, -1.7035200000000000e-01, 1.4038200000000001e-01,
5.9868399999999999e-01, 3.9538899999999999e-01, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.4031000000000000e-02,
8.6865999999999999e-02, 2.9021599999999997e-01, 5.0100800000000001e-01,
3.4340599999999999e-01, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
6.0679999999999996e-03, 4.5308000000000001e-02, 2.0282200000000000e-01,
5.0390299999999999e-01, 3.8342100000000001e-01, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 5.0699999999999996e-04, 3.9230000000000003e-03,
2.0199999999999999e-02, 7.9009999999999997e-02, 2.3043900000000000e-01,
4.3287199999999998e-01, 3.4996400000000000e-01, 4.3233000000000001e-02,
-7.8919999999999997e-03, 2.3839999999999998e-03, -1.1700000000000000e-04,
-9.1200000000000005e-04, -4.7169999999999998e-03, -1.9085999999999999e-02,
-5.9655000000000000e-02, -1.4001000000000000e-01, -1.7678199999999999e-01,
1.7162500000000000e-01, 6.0504300000000000e-01, 3.6951200000000001e-01,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.6664999999999999e-02, 1.0447200000000000e-01, 3.1725999999999999e-01,
4.8734300000000003e-01, 3.3460400000000001e-01, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 4.9296999999999999e-05, 3.8302900000000001e-04,
2.0085400000000001e-03, 8.3855800000000001e-03, 2.9470300000000001e-02,
8.7832499999999994e-02, 2.1147299999999999e-01, 3.6536400000000002e-01,
3.4088400000000002e-01, 1.0213300000000000e-01, 3.1167500000000002e-03,
1.0575100000000000e-03, -3.7800000000000003e-04, 1.5613600000000000e-04,
-5.1412600000000003e-05, -1.3830400000000001e-05, -1.0727900000000000e-04,
-5.6508299999999997e-04, -2.3613499999999999e-03, -8.4588600000000003e-03,
-2.5963799999999999e-02, -6.8636199999999994e-02, -1.4187400000000000e-01,
-1.9931900000000000e-01, -1.9566199999999999e-02, 4.9974099999999999e-01,
5.6373600000000001e-01, 7.9032500000000006e-02, -8.3509099999999996e-03,
2.3245599999999998e-03, 4.1854599999999997e-06, 3.2439500000000000e-05,
1.7110500000000001e-04, 7.1417599999999996e-04, 2.5670500000000000e-03,
7.8855200000000000e-03, 2.1086700000000000e-02, 4.4226399999999999e-02,
6.5167000000000003e-02, 6.0301199999999999e-03, -2.0649500000000001e-01,
-4.0587099999999998e-01, 7.5955800000000004e-02, 7.2566100000000000e-01,
3.9442300000000002e-01, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 2.4044800000000001e-03, 1.9214800000000001e-02,
8.8509699999999997e-02, 2.5602000000000003e-01, 4.3692700000000001e-01,
3.5033399999999998e-01, 5.8549499999999997e-02, -4.5842299999999999e-03,
2.2696999999999999e-03, -6.5214500000000003e-04, -5.1944499999999998e-03,
-2.4693799999999998e-02, -7.2816699999999998e-02, -1.3403000000000001e-01,
-9.4774200000000003e-02, 2.6228899999999999e-01, 5.6466700000000003e-01,
3.4125000000000000e-01, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
5.9000000000000003e-06, 4.6100000000000002e-05, 2.4220000000000001e-04,
1.0226000000000000e-03, 3.7112999999999998e-03, 1.1978500000000000e-02,
3.4692700000000000e-02, 8.9123900000000006e-02, 1.9345570000000001e-01,
3.2090190000000002e-01, 3.2992329999999997e-01, 1.4941209999999999e-01,
1.4993800000000000e-02, -9.1650000000000000e-04, 4.3800000000000002e-04,
-2.3980000000000000e-04, 7.3600000000000000e-05, -3.6699999999999998e-05,
2.3900000000000002e-05, -5.5999999999999997e-06, -1.9000000000000000e-06,
-1.4500000000000000e-05, -7.6100000000000007e-05, -3.2100000000000000e-04,
-1.1708999999999999e-03, -3.7967999999999999e-03, -1.1230700000000000e-02,
-2.9927700000000002e-02, -7.1270600000000003e-02, -1.4031360000000001e-01,
-2.0307629999999999e-01, -9.6098500000000003e-02, 3.5580859999999997e-01,
5.9217920000000002e-01, 2.2159770000000001e-01, 1.3764800000000001e-02,
8.3949999999999997e-04, -4.5099999999999998e-05, -8.4999999999999999e-06,
-1.2400000000000000e-05, 6.9999999999999997e-07, 5.6999999999999996e-06,
3.0300000000000001e-05, 1.2750000000000001e-04, 4.6589999999999999e-04,
1.5096000000000000e-03, 4.4852000000000000e-03, 1.1983499999999999e-02,
2.8957100000000000e-02, 5.8156600000000003e-02, 8.8813299999999998e-02,
4.4524399999999999e-02, -2.0603869999999999e-01, -5.1270170000000004e-01,
-1.5093490000000001e-01, 6.7892030000000003e-01, 5.8176969999999995e-01,
4.6755499999999998e-02, -1.1182500000000000e-02, 2.4402000000000000e-03,
-1.9999999999999999e-07, -1.7999999999999999e-06, -9.3000000000000007e-06,
-3.9100000000000002e-05, -1.4280000000000000e-04, -4.6279999999999997e-04,
-1.3749999999999999e-03, -3.6784000000000001e-03, -8.8981000000000008e-03,
-1.7952900000000001e-02, -2.7573199999999999e-02, -1.4095300000000000e-02,
6.7256099999999999e-02, 1.7669280000000001e-01, 5.2886099999999998e-02,
-3.0759550000000002e-01, -4.7006579999999998e-01, 2.5587610000000000e-01,
6.9803409999999999e-01, 2.9672559999999998e-01, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 4.3570000000000002e-04,
3.7815000000000001e-03, 2.0478199999999998e-02, 7.9283400000000004e-02,
2.1784729999999999e-01, 3.8785849999999999e-01, 3.5943500000000000e-01,
1.1219949999999999e-01, 4.3873999999999996e-03, 1.7809000000000000e-03,
-4.5760000000000001e-04, 2.1220000000000001e-04, -7.3399999999999995e-05,
-1.7479999999999999e-04, -1.5263000000000000e-03, -8.3399000000000008e-03,
-3.3220300000000001e-02, -9.5418000000000003e-02, -1.8240260000000000e-01,
-1.5583079999999999e-01, 1.8678990000000001e-01, 5.4277330000000001e-01,
3.8733089999999998e-01, 4.5306899999999997e-02, -4.3784000000000002e-03,
1.8110999999999999e-03, 4.5099999999999998e-05, 3.9639999999999999e-04,
2.1554999999999999e-03, 8.6719999999999992e-03, 2.4868000000000001e-02,
4.8547199999999999e-02, 3.9615600000000001e-02, -6.0574900000000001e-02,
-1.8716990000000000e-01, -1.3777570000000000e-01, 2.9280210000000001e-01,
5.7608959999999998e-01, 3.0786170000000002e-01, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.4732000000000000e-03,
1.2672500000000000e-02, 5.8045100000000002e-02, 1.7051030000000000e-01,
3.1859579999999998e-01, 3.8450230000000002e-01, 2.7377370000000001e-01,
7.4396699999999996e-02, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00};
Fix AO tests
2021-06-03 22:34:23 +02:00
double chbrclf_basis_prim_factor[chbrclf_prim_num] =
Added test data for ch3clbrf
2021-06-03 18:26:00 +02:00
{6.1616545431994848e+02, 1.4847738511079908e+02, 4.8888635917437597e+01,
1.8933972232608955e+01, 8.1089160941724145e+00, 3.7024003863155635e+00,
1.7525302846177560e+00, 6.6179013183966806e-01, 3.3419848027174592e-01,
1.5296336817449557e-01, 6.1616545431994848e+02, 1.4847738511079908e+02,
4.8888635917437597e+01, 1.8933972232608955e+01, 8.1089160941724145e+00,
3.7024003863155635e+00, 1.7525302846177560e+00, 6.6179013183966806e-01,
3.3419848027174592e-01, 1.5296336817449557e-01, 6.6179013183966806e-01,
1.5296336817449557e-01, 6.8493225861981921e-02, 5.5466699238441954e+01,
8.3998560685400019e+00, 1.7902622143452276e+00, 4.2905519588435126e-01,
1.0161854305479753e-01, 4.2905519588435126e-01, 1.0161854305479753e-01,
2.2111758010684022e-02, 1.9354014159719681e+00, 2.2164447815916102e-01,
2.9269105913429974e-02, 7.9628755341813429e-01, 7.6077763383300537e-02,
1.0006253235944540e+01, 2.4169531573445120e+00, 7.9610924849766440e-01,
3.0734305383061117e-01, 1.2929684417481876e-01, 3.0734305383061117e-01,
1.2929684417481876e-01, 4.5158041868216925e-02, 2.1842769845268308e+00,
4.3649547399719840e-01, 8.2165651391863506e-02, 1.8135965626177861e+00,
1.4243906834168285e-01, 1.1760777961352585e+03, 2.8332291650568584e+02,
9.3278452222064189e+01, 3.6112790320330610e+01, 1.5483603491420400e+01,
7.0961811262237955e+00, 3.3743135718917610e+00, 1.3123774561862465e+00,
6.4837584903810197e-01, 2.9185854115641796e-01, 1.1760777961352585e+03,
2.8332291650568584e+02, 9.3278452222064189e+01, 3.6112790320330610e+01,
1.5483603491420400e+01, 7.0961811262237955e+00, 3.3743135718917610e+00,
1.3123774561862465e+00, 6.4837584903810197e-01, 2.9185854115641796e-01,
1.3123774561862465e+00, 2.9185854115641796e-01, 1.1864804090515012e-01,
1.6098053319659394e+02, 2.5113539500925100e+01, 5.4641751683240054e+00,
1.2724697488890255e+00, 2.7383291850797253e-01, 1.2724697488890255e+00,
2.7383291850797253e-01, 5.4652635549581594e-02, 1.1967588544907814e+01,
1.2512674783228661e+00, 1.9091033786232964e-01, 6.3658177914201666e+00,
7.1181350527019893e-01, 1.2508497509090121e+04, 3.0120949486045815e+03,
9.9244828879919498e+02, 3.8536256746518035e+02, 1.6651589181438584e+02,
7.7653861740552273e+01, 3.8343569039456206e+01, 1.9768076572700657e+01,
1.0518202315565855e+01, 5.6561481770276556e+00, 2.8455658258813377e+00,
1.4986778401686554e+00, 7.0026807980299932e-01, 3.7931034358525295e-01,
1.8241061862759339e-01, 1.2508497509090121e+04, 3.0120949486045815e+03,
9.9244828879919498e+02, 3.8536256746518035e+02, 1.6651589181438584e+02,
7.7653861740552273e+01, 3.8343569039456206e+01, 1.9768076572700657e+01,
1.0518202315565855e+01, 5.6561481770276556e+00, 2.8455658258813377e+00,
1.4986778401686554e+00, 7.0026807980299932e-01, 3.7931034358525295e-01,
1.8241061862759339e-01, 1.2508497509090121e+04, 3.0120949486045815e+03,
9.9244828879919498e+02, 3.8536256746518035e+02, 1.6651589181438584e+02,
7.7653861740552273e+01, 3.8343569039456206e+01, 1.9768076572700657e+01,
1.0518202315565855e+01, 5.6561481770276556e+00, 2.8455658258813377e+00,
1.4986778401686554e+00, 7.0026807980299932e-01, 3.7931034358525295e-01,
1.8241061862759339e-01, 7.0026807980299932e-01, 1.8241061862759339e-01,
8.5428091252337218e-02, 4.7981915824835833e+03, 7.9090197643220097e+02,
1.8942417420993877e+02, 5.4394140688380837e+01, 1.6928298001679121e+01,
5.4455324755334713e+00, 1.4647169510384077e+00, 4.2779429930932966e-01,
1.1137474138247395e-01, 4.7981915824835833e+03, 7.9090197643220097e+02,
1.8942417420993877e+02, 5.4394140688380837e+01, 1.6928298001679121e+01,
5.4455324755334713e+00, 1.4647169510384077e+00, 4.2779429930932966e-01,
1.1137474138247395e-01, 1.4647169510384077e+00, 1.1137474138247395e-01,
2.7021385701525968e-02, 1.7806964960637739e+00, 2.5432363995130330e-01,
4.9487276238674341e-02, 6.7261264398159915e-01, 1.0710316041250582e-01,
1.3276564169936487e+05, 3.1963453883259335e+04, 1.0531492549479324e+04,
4.0887252186430137e+03, 1.7648322054568350e+03, 8.2188420053589937e+02,
4.0558653897685440e+02, 2.0958978573126603e+02, 1.1245348234327012e+02,
6.2266827352587455e+01, 3.5414274108483511e+01, 2.0520014948183928e+01,
1.1178864762092555e+01, 6.5457935075374944e+00, 3.8278369835025656e+00,
2.0760505305870112e+00, 1.1531599898261422e+00, 4.8873770086696849e-01,
2.8972530369835303e-01, 1.4996269365355971e-01, 1.3276564169936487e+05,
3.1963453883259335e+04, 1.0531492549479324e+04, 4.0887252186430137e+03,
1.7648322054568350e+03, 8.2188420053589937e+02, 4.0558653897685440e+02,
2.0958978573126603e+02, 1.1245348234327012e+02, 6.2266827352587455e+01,
3.5414274108483511e+01, 2.0520014948183928e+01, 1.1178864762092555e+01,
6.5457935075374944e+00, 3.8278369835025656e+00, 2.0760505305870112e+00,
1.1531599898261422e+00, 4.8873770086696849e-01, 2.8972530369835303e-01,
1.4996269365355971e-01, 1.3276564169936487e+05, 3.1963453883259335e+04,
1.0531492549479324e+04, 4.0887252186430137e+03, 1.7648322054568350e+03,
8.2188420053589937e+02, 4.0558653897685440e+02, 2.0958978573126603e+02,
1.1245348234327012e+02, 6.2266827352587455e+01, 3.5414274108483511e+01,
2.0520014948183928e+01, 1.1178864762092555e+01, 6.5457935075374944e+00,
3.8278369835025656e+00, 2.0760505305870112e+00, 1.1531599898261422e+00,
4.8873770086696849e-01, 2.8972530369835303e-01, 1.4996269365355971e-01,
1.3276564169936487e+05, 3.1963453883259335e+04, 1.0531492549479324e+04,
4.0887252186430137e+03, 1.7648322054568350e+03, 8.2188420053589937e+02,
4.0558653897685440e+02, 2.0958978573126603e+02, 1.1245348234327012e+02,
6.2266827352587455e+01, 3.5414274108483511e+01, 2.0520014948183928e+01,
1.1178864762092555e+01, 6.5457935075374944e+00, 3.8278369835025656e+00,
2.0760505305870112e+00, 1.1531599898261422e+00, 4.8873770086696849e-01,
2.8972530369835303e-01, 1.4996269365355971e-01, 4.8873770086696849e-01,
1.4996269365355971e-01, 7.0320786489653203e-02, 1.1936329579215313e+05,
1.9732975244933248e+04, 4.8247000542937221e+03, 1.4389816948051262e+03,
4.8549709936386239e+02, 1.7654297142185436e+02, 6.7240804881705529e+01,
2.5247705079657806e+01, 9.3867385006594475e+00, 3.3864040992879496e+00,
9.2879798315626561e-01, 2.9220769881703862e-01, 8.2205930646140513e-02,
1.1936329579215313e+05, 1.9732975244933248e+04, 4.8247000542937221e+03,
1.4389816948051262e+03, 4.8549709936386239e+02, 1.7654297142185436e+02,
6.7240804881705529e+01, 2.5247705079657806e+01, 9.3867385006594475e+00,
3.3864040992879496e+00, 9.2879798315626561e-01, 2.9220769881703862e-01,
8.2205930646140513e-02, 1.1936329579215313e+05, 1.9732975244933248e+04,
4.8247000542937221e+03, 1.4389816948051262e+03, 4.8549709936386239e+02,
1.7654297142185436e+02, 6.7240804881705529e+01, 2.5247705079657806e+01,
9.3867385006594475e+00, 3.3864040992879496e+00, 9.2879798315626561e-01,
2.9220769881703862e-01, 8.2205930646140513e-02, 9.2879798315626561e-01,
8.2205930646140513e-02, 2.1688183591227813e-02, 5.9876577632594533e+04,
7.2836806319891484e+03, 1.3549226646722386e+03, 3.0376315094739988e+02,
7.4924579607137730e+01, 1.8590543353806009e+01, 4.4423176930919421e+00,
8.9541051939952665e-01, 8.9541051939952665e-01, 1.5992942988584680e-01,
3.1718756222897104e-02, 3.8586186799894789e-01, 6.9839124768946298e-02};
#+end_src
** TODO Molecular orbitals
Added 'N' and 'T' in coord
2021-05-19 00:28:56 +02:00
** Electron coordinates
Electron coordinates are stored in atomic units in normal format.
#+begin_src c :tangle ../tests/chbrclf.h
#define chbrclf_elec_up_num ((int64_t) 34)
#define chbrclf_elec_dn_num ((int64_t) 34)
#define chbrclf_elec_num ((int64_t) 68)
#define chbrclf_walk_num ((int64_t) 2)
Fixed Makefile
2021-05-19 01:35:34 +02:00
double chbrclf_elec_coord[chbrclf_walk_num][chbrclf_elec_num][3] = { {
Added 'N' and 'T' in coord
2021-05-19 00:28:56 +02:00
{-2.26995253563, -5.15737533569, -2.22940072417},
{ 3.51983380318, -1.08717381954, -1.19617708027},
{-1.66791832447, -3.11651110649, 2.11557179689},
{-2.54040765762, -6.29868507385, 1.97103276849},
{-2.29463744164, -3.35111081600, -5.44719845057},
{-2.78860569000, -3.85001629591, 1.48611024022},
{ 1.26378631592, 3.41475939751, -2.98826307058},
{ 1.09431362152, 8.47581565380, 7.57644295692},
{ 3.76009845734, -1.30891036987, -1.30899637938},
{-2.40264558792, -4.04087215662, 9.50866565108},
{ 3.04867124557, -6.51501715183, -4.97306495905},
{ 3.84830522537, -1.05451405048, -2.95348644257},
{ 3.50539922714, -1.34033131599, -4.16487485170},
{-2.73639702797, -4.54458445311, 4.83948200941},
{-2.10262560844, 4.50256705284, 8.65258097649},
{-2.21880722046, -1.73338234425, -9.46770235896},
{-1.88443505764, -3.78501087427, -4.88811969757},
{-2.49273109436, -8.57867524028, -3.68066996336},
{-3.13859176636, 1.89580932260, -7.63508498668},
{-2.14591693878, -6.56111717224, -6.69820383191},
{-1.92061448097, -1.09247815609, 6.60725891589},
{ 6.78668081760, 1.96723997593, 4.59519505501},
{ 3.13553071022, -1.15522086620, 5.73987923563},
{-2.29674005508, -3.97602945566, -8.58206078410},
{ 1.61597287655, 7.94150531292, 1.39395284653},
{ 9.63889718056, 3.76062178612, -2.30398878455},
{ 1.49050402641, 2.90106987953, -1.05920815468},
{ 8.01355421543, 2.98550319672, -1.37276327610},
{ 4.67240428925, -1.42258465290, -7.31541633606},
{ 4.78209877014, -1.97110056877, -6.36375367641},
{ 3.47065544128, -1.58680915833, 8.09270441532},
{ 2.78402256966, -1.61627101898, -1.14950299263},
{-2.43154764175, -4.92580950260, -5.94577729702},
{-2.07331848145, -8.07791411877, -5.79017937183},
{-2.20136833191, -2.79306620359, 1.49220023304},
{ 3.50646018982, -1.30311572552, -1.54289022088},
{-2.57634282112, -2.89503604174, -1.62051007152},
{-2.28945779800, -3.16228151321, 1.58045440912},
{-1.96759450436, -1.22897170484, 3.13766419888},
{-2.32720947266, -4.58756178617, -1.04388400912},
{ 1.34714412689, 3.28201150894, -3.74540209770},
{ 1.02136373520, 8.49682748317, 8.75190198421},
{ 3.80308532715, -9.79767143726, -7.25016415118},
{-1.72578215599, 5.16327172518, -1.34024426341},
{ 2.54812169075, -1.19696271420, -4.35636699200},
{ 3.44056987762, -1.42631483078, -1.80410727859},
{ 3.56901502609, -1.25196957588, 2.14892253280},
{-2.25152993202, -3.58026176691, -2.36085981131},
{-1.81981575489, -1.61404407024, 6.01518213749},
{-2.34611868858, 5.45890212059, 1.05074942112},
{-2.48747754097, 3.01646441221, -2.20733918250},
{-2.08608031273, -4.99503910542, 1.22879549861},
{-2.62009620667, -4.38899755478, -2.94447898865},
{-2.46968364716, -2.14957594872, -4.44929867983},
{-2.27588725090, -4.03139829636, -1.34325772524},
{ 2.07814240456, 3.53174304962, 4.32420790195},
{ 3.19689464569, -1.74846553802, -9.51488316059},
{-1.77437961102, 8.71710777282, 7.98717916012},
{-2.43852794170, 1.01102793217, 1.67076694965},
{ 1.68815839291, 2.98291635513, -3.98489713669},
{ 6.72981083393, 3.35125422478, -8.33267033100},
{ 1.64096879959, 3.26126050949, -6.12493693829},
{ 3.77453780174, 4.46122527122, 6.66481316090},
{ 3.43319153786, -1.30005681515, 3.92319053411},
{ 2.63329458237, -1.30157423019, -8.17687213421},
{ 3.57572197914, -1.07295131683, -4.24419552088},
{-2.67209243774, -1.46084114909, -1.16768456995},
{-2.09756040573, -9.31840538979, -3.85717511177}},
{
{-2.34410619736, -3.20016115904, -1.53496759012},
{ 3.17996025085, -1.40260577202, 1.49473607540},
{-2.23076605797, -2.83948600292, 9.49927791953},
{-2.43097519875, -8.68766680360, 1.60800144076},
{-2.30478429794, -3.56340646744, -4.09480594099},
{-2.14133548737, -1.02651178837, 4.94684696198},
{ 1.62508022785, 2.60330677032, -8.47915709019},
{ 1.27408051491, 3.01226794720, 4.51113164425},
{ 3.35605812073, -1.12264251709, -3.33058685064},
{-2.37143301964, -5.74941754341, 8.54486040771},
{ 3.18820738792, -1.45322322845, -2.11916580796},
{ 3.41001844406, -1.34255969524, -1.54219895601},
{ 4.52576208115, -6.47054672241, -2.16511666775},
{-2.40094542503, -7.25721180439, -1.55527725816},
{-2.77491641045, -1.10882985592, 5.76599717140},
{-2.20180344582, -1.91131502390, 2.21937447786},
{-2.13283038139, -2.67622411251, -3.17741572857},
{-2.18208360672, 5.69592237473, -2.07313925028},
{-2.77465915680, -5.78670740128, 4.42580580711},
{-1.85710799694, -7.07677602768, 1.04370221496},
{-2.38139748573, -4.66007351875, -9.08390283585},
{ 2.70240306854, 4.33306598663, -4.81943219900},
{ 2.12172913551, -1.01243197918, 1.90536692739},
{-2.59672832489, 1.63385756314, -4.87916678190},
{ 9.92364227772, 1.40893876553, 1.16456234455},
{ 1.39175999165, 3.11557602882, -4.44381356239},
{ 2.11633038521, 2.02847170830, -1.00864779949},
{ 1.14409208298, 3.74614620209, -7.69796907901},
{ 3.99155473709, -1.15835893154, -5.75888492167},
{ 3.81746459007, -1.76095283031, 3.65874171257},
{ 2.39833283424, -1.97481775284, 1.68805599213},
{ 3.50797653198, -9.54507589340, -7.73615688086},
{-2.22397685051, -2.59196788073, -5.47018386424},
{-2.05891585350, 5.35349249840, 8.92746448517},
{-2.42279815674, -4.47994381189, 4.74890284240},
{ 3.47718238831, -1.31481623650, -1.13119445741},
{-2.13573265076, -3.77991527319, 9.89178344607},
{-2.39205574989, -4.24590885639, -2.14120149612},
{-2.32959675789, -1.04270493612, -2.64487534761},
{-2.28894376755, -3.51045638323, -4.60519827902},
{ 1.60694050789, 3.09509325027, -3.17743927240},
{ 8.79046201706, 1.23586606979, 1.10633921623},
{ 3.66632819176, -7.73513436317, -2.82783180475},
{-1.56432127953, -8.28551828861, -1.27556353807},
{ 3.64514565468, -8.48878860474, 1.50680422783},
{ 3.56896424294, -1.43446743488, 2.74687930942},
{ 3.87763309479, -1.23341560364, -8.10135483742},
{-2.39496254921, -3.45572710037, -4.26582060754},
{-2.46606898308, -7.99975514412, 2.00696870685},
{-2.78703904152, -5.71972310543, -1.65262192488},
{-2.10356879234, -5.14238119124, -1.54197901487},
{-1.46284854412, 6.09897315502, -8.87724041939},
{-2.40337014198, 4.84354734421, 3.36634337902},
{-2.31666541100, -3.93751084805, -5.00837624073},
{-2.69825482368, 1.31541609764, -2.08565697074},
{ 9.76799368858, 2.24494481087, 6.91881835461},
{ 2.17129302025, -1.59818923473, 2.69582271576},
{-1.90924882889, 1.96396946907, 1.97196662426},
{ 1.54570734501, 9.02010202408, 8.17995429039},
{ 1.24686288834, 3.31178450584, 1.26904413104},
{ 2.53851819038, 3.38208723068, -4.56276416779},
{ 9.43495273590, 3.29948759079, -1.81205761433},
{ 3.28666305542, -1.16521859169, 6.84504806995},
{ 4.27903270721, 7.15266764164, 1.18705637753},
{ 3.30623006821, -1.17509567738, -2.75256365538},
{ 4.33063077927, -6.61120176315, 1.08258962631},
{-3.12304520607, 4.37339305878, 1.31159663200},
{-2.16836428642, -6.58241450787, -1.20764113963}}
};
#+END_src
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