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1247 Commits
v0.7 ... master

Author SHA1 Message Date
Emmanuel Giner
edd9add59f fixed bug in FOBOSCF 2019-06-28 00:16:47 +02:00
Emmanuel Giner
ef85dcd5b1 FOBOCI compiles 2019-06-27 23:38:05 +02:00
739f5d307d
Update README.md 2019-04-09 19:16:50 +02:00
a71c08be3d
Update README.md 2019-03-15 08:43:32 +01:00
87109fb96b Fixed EZFIO 2019-02-05 21:59:26 +01:00
c669730999
Update README.md 2019-02-05 16:28:25 +01:00
5fb7a408b5 Merge branch 'master' of github.com:LCPQ/quantum_package 2019-02-05 16:23:51 +01:00
3c78d54d2b README 2019-02-05 16:23:47 +01:00
Thomas Applencourt
207215e8f7 Fix: Pass user lib (the one in conf.cfg) to IRP.f90 (#246) 2018-12-09 17:54:54 +01:00
Kevin Gasperich
f9e473d703 square determinant coefficients (#242) 2018-06-25 09:34:06 +02:00
Thomas Applencourt
8a562b6b06
Update qp_convert_qmcpack_to_ezfio.py
Fix too long gms  converter
2018-06-14 15:29:52 -05:00
Thomas Applencourt
318eb9bdae
Merge pull request #241 from kgasperich/patch-4
alpha/beta correction
2018-06-12 15:39:37 -05:00
Kevin Gasperich
eb8176ee18
alpha -> beta 2018-06-12 13:11:57 -05:00
Thomas Applencourt
9d6c22e261
Merge pull request #240 from mcbennet/master
Correcting spin-multiplicity
2018-06-12 11:39:00 -05:00
M. Chandler Bennett
f3f3046563 Correcting spin-multiplicity 2018-06-12 09:30:37 -04:00
Thomas Applencourt
8584fde05d
Merge pull request #239 from kgasperich/patch-3
change dimension of diagonal_Fock_matrix_mo
2018-06-11 18:38:00 -05:00
Thomas Applencourt
a9d16778cb
Merge pull request #238 from kgasperich/patch-2
change 1->2 for beta electron part of cas bitmask
2018-06-11 18:37:29 -05:00
Kevin Gasperich
ebcd925114
change dimension of diagonal_Fock_matrix_mo 2018-06-11 17:55:20 -05:00
be07768026 EZFIO and resultsFile moved to GitLab 2018-06-07 10:02:25 +02:00
Kevin Gasperich
1eb1e49b60
change 1->2 for beta electron part of cas bitmask 2018-05-22 15:37:59 -05:00
Kevin Gasperich
bfb0c8732c corrected conditional related to data types (#234)
difference between out_val and tmp_val is integral_kind (instead of key_kind)
2018-05-22 20:51:43 +02:00
Kevin Gasperich
156c797ec9 fixed incorrect indices in checking of reverse bielec indexing function (#233) 2018-05-17 18:25:34 +02:00
Thomas Applencourt
850c438956
Change the url for GMP. The officiel website is down sometime 2018-05-09 17:17:12 -05:00
91eb591572 Changes for OCaml zmq-5.0 2018-05-09 12:22:54 +02:00
1311fd72bd Changes for OCaml zmq-5.0 2018-05-09 11:31:32 +02:00
596cb71894 Fixed reading MOs 2018-05-07 23:49:46 +02:00
de60a016c8
Delete tree_dependency.png 2018-05-07 23:44:58 +02:00
Thomas Applencourt
548aa4f2fb
Update README.md 2018-05-07 16:37:07 -05:00
Anthony Scemama
ca3b0e9825
Trying to fix jbuilder bug in OCaml installation 2018-03-07 19:45:52 +01:00
Thomas Applencourt
60a55b1215 Add a symlink lib64->lib (#231) 2018-02-16 21:57:20 +01:00
Anthony Scemama
61e65babd3
Fix for #227 (#228)
* Fixes #223

* Upgrade to OCaml 4.06 and Core 0.10

* Fixes #223 (#226) (#61)

* Fixed qp_edit
2018-01-22 02:45:17 +01:00
Anthony Scemama
2d8b0089f3
Fixes #223 (#226) 2018-01-13 18:43:34 +01:00
Thomas Applencourt
b903b9905b
Merge pull request #224 from scemama/master
Fixes  #223
2018-01-12 16:35:12 -06:00
d31cca38df Fixes #223 2018-01-12 21:42:37 +01:00
Thomas Applencourt
df3963d1f4
Merge pull request #222 from scemama/master
Bug fixes
2018-01-10 14:20:24 -06:00
2550047bb2 Fixed mrcc stoch 2018-01-10 19:30:02 +01:00
30235b45a1 Merge branch 'master' of github.com:scemama/quantum_package 2018-01-10 19:11:08 +01:00
9103c6cf52 Fixed multi-state 2018-01-10 18:55:08 +01:00
09ec85f5e9 SCF 2018-01-10 16:54:12 +01:00
a1415feab7 Bug H_Core guess 2018-01-09 17:34:15 +01:00
5e54333e0f Merge branch 'master' of github.com:LCPQ/quantum_package 2018-01-08 18:27:36 +01:00
9d1ab2848d Fixed linear-dep threshold 2018-01-08 18:26:51 +01:00
Anthony Scemama
41b774c064
Distributed davidson may have a bug... 2018-01-08 13:41:16 +01:00
a68f3bb909 Fixed travis 2018-01-05 18:15:34 +01:00
79f6285472 Fixed nuclei.irp.f 2018-01-05 14:39:19 +00:00
b88a0eac78 Removed output variables 2018-01-05 14:38:32 +00:00
ddc2dd44e9 Switched back to old 4-idx 2018-01-05 15:32:32 +01:00
792288600d Minor changes 2018-01-05 15:31:08 +01:00
ee8d6db3c1 Correct end of line in basis file 2017-12-29 16:06:35 +01:00
49d85cf27c State-average weights and Zsh fix 2017-12-21 22:59:27 +01:00
Thomas Applencourt
cfe0d25d03
Merge pull request #220 from scemama/master
Avoid using Core v0.10.0 and stick to v0.9.1
2017-12-20 18:10:08 -06:00
Anthony Scemama
37c07671da
Fix broken QMCPack pseudo (#219) (#59)
* Fixes #211

* Removed debug print

* Revert input coordinates

* Fix MPI

* Multi-state modification for qmcpack

* Removed useless file

* Fixed QMCPack pseudo bug
2017-12-21 00:40:30 +01:00
4a04e769c5 pin old core library 2017-12-20 18:02:55 +01:00
Anthony Scemama
279c225f3b
Fix broken QMCPack pseudo (#219)
* Fixes #211

* Removed debug print

* Revert input coordinates

* Fix MPI

* Multi-state modification for qmcpack

* Removed useless file

* Fixed QMCPack pseudo bug
2017-12-19 23:14:03 +01:00
417e6d2027 Merge branch 'master' of github.com:LCPQ/quantum_package 2017-12-19 22:21:34 +01:00
e8df53857a Fixed QMCPack pseudo bug 2017-12-19 22:19:29 +01:00
Anthony Scemama
e70bf2800e
Multi-state in qmcpack (#218)
* Fixes #211

* Removed debug print

* Revert input coordinates

* Fix MPI

* Multi-state modification for qmcpack

* Removed useless file
2017-12-19 18:33:34 +01:00
65dbaf64c2 Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
	data/list_element.txt
	plugins/Symmetry/aos.irp.f
	plugins/Symmetry/find_sym.irp.f
2017-12-19 18:32:31 +01:00
c4a2b1f9a0 Removed useless file 2017-12-19 18:28:53 +01:00
f838765834 Multi-state modification for qmcpack 2017-12-19 18:27:39 +01:00
Anthony Scemama
7ebc2ac896
Fixed last merge (#217)
* Fixes #211

* Removed debug print

* Revert input coordinates

* Fix MPI
2017-12-19 13:48:21 +01:00
d031148512 Fix MPI 2017-12-19 11:54:20 +01:00
17e0518410 Revert input coordinates 2017-12-19 11:49:48 +01:00
ac37a499d3 Removed debug print 2017-12-19 10:07:13 +01:00
28afcc8c59 Fixes #211 2017-12-19 09:59:46 +01:00
Thomas Applencourt
eac2c81f98
Merge pull request #216 from scemama/master
MPI + Bug in density matrix + extrapolation + Amazing
2017-12-18 13:08:48 -06:00
333b4b1b07 Fixed MRCEPA 2017-12-18 18:40:49 +01:00
7fe2ff4605 Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
	plugins/mrcepa0/mrcc_stoch_routines.irp.f
2017-12-18 18:37:04 +01:00
7bb866e8ad Forgot file 2017-12-18 18:05:06 +01:00
e837d7d2ad Compiles 2017-12-18 14:31:45 +01:00
864a2955e1 capitalize_ascii 2017-12-18 14:07:17 +01:00
87b0257dbe Fixed EZFIO 2017-12-18 11:50:10 +01:00
9196d3064e Removed ZMQ in 4idx (temporary) 2017-12-18 11:26:38 +01:00
cf28b687e0 Merge branch 'feature/sym' into develop 2017-12-18 11:05:15 +01:00
a8254ef73c Removed ZMQ_PUSH 2017-12-18 11:05:12 +01:00
0fefc7c20e Merge branch 'master' into develop
Conflicts:
	src/Integrals_Bielec/mo_bi_integrals.irp.f
2017-12-18 10:20:10 +01:00
c83dc311b1 Fix compiling with gfortran 2017-12-18 10:19:23 +01:00
Anthony Scemama
0cf6d6c682
Merge LCPQ (#58)
* Should fix #215

* Fix path 

You should never modify the repo directly...
2017-12-18 09:35:14 +01:00
Anthony Scemama
87e00d415b
mrcc_zmq updated for recent changes (#57) 2017-12-18 09:34:06 +01:00
407abf5d77 Added character tables 2017-12-15 19:24:18 +01:00
816e70a683 Added symmetry detection 2017-12-14 19:03:51 +01:00
af229e7028 Load balancing in 4idx 2017-12-14 14:04:21 +01:00
31b3b7dd79 Fixed 4 idx 2017-12-12 22:56:09 +01:00
2ede44f483 Genius amazing parallelism 2017-12-12 16:56:14 +01:00
a6ed2457b4 Nested parallelism in 4idx 2017-12-12 16:26:48 +01:00
174496c523 Merge branch 'develop' of github.com:scemama/quantum_package into develop 2017-12-12 15:28:52 +01:00
60ecb0006f Fixed memory leak in 4idx 2017-12-12 15:28:27 +01:00
61d1a2b551 Fixed old FCI: 2017-12-08 17:07:28 +01:00
660e87bb30 Fixed one-body DM 2017-12-08 17:02:26 +01:00
f93cfb8a6f Revert 4idx 2017-12-08 16:17:54 +01:00
ad58d8c55d Removed ezfio_interface file 2017-12-08 14:12:39 +01:00
a3c3a32519 Merge branch 'master' of github.com:scemama/quantum_package 2017-12-08 14:12:20 +01:00
3747b3c2a8 Merge branch 'develop' of github.com:scemama/quantum_package into develop 2017-12-08 14:07:14 +01:00
f2da24ae4c Fixed psi_coef I/O bug 2017-12-08 11:49:58 +01:00
2472e63bd5 Removed parallelism in old selection 2017-12-08 10:48:09 +01:00
2b1d6bc9fc Cleaning 2017-12-08 09:45:18 +01:00
4f0a90bf6a Fixed EZFIO 2017-12-07 10:25:36 +01:00
97297f68a8 FCI with NOS 2017-12-07 10:02:59 +01:00
f7d715ba6c CIS doesn't read wf 2017-12-06 19:22:52 +01:00
garniron
a14e69bdb7
Merge branch 'master' into master 2017-12-06 16:16:44 +01:00
146e75b89a More tasks in AO-MO transformation 2017-12-05 19:10:53 +01:00
d98805b3e5 Added ZMQ 4idx 2017-12-05 18:54:10 +01:00
44f91e4187 MRCC merge with garniroy, broken 2017-12-04 12:04:46 +01:00
Anthony Scemama
a846375d25
MRCC stoch (#56)
* experimental mrcc_sto

* experimental (not working) delta_cancel

* delta_cancel was uninitialized

* mrcc dressing on first column ; mrcc_stoch estimates energy from dressing

* mrcc_zmq

* checkpointed mrcc_zmq

* corrected small bias - better balanced checkpoints

* checkpoints were triggered at wrong time

* hardcoded and arbitrary target absolute error for mrcc_zmq

* removed delta_ij_cancel

* removed useless parameter coef in mrcc_part_dress_1c
2017-12-04 10:49:37 +01:00
7131a21be6 Bug in analyze_wf 2017-12-04 10:31:54 +01:00
05ea4f54a9 Merge branch 'develop' of github.com:scemama/quantum_package into develop 2017-12-01 13:28:43 +01:00
803d079b50 Minor changes in slater rules 2017-12-01 13:28:40 +01:00
0c190934a8 Format in pseudo 2017-12-01 13:27:34 +01:00
f448c37461 Overlap of multiple states 2017-11-30 18:01:27 +01:00
2e5752f8f5 Parallelism OK with 50 nodes 2017-11-29 19:10:27 +01:00
db0e74bf37 Replace subs by funcs in ZMQ 2017-11-29 17:28:55 +01:00
2dea5ea1af Indentation 2017-11-29 13:56:48 +01:00
4a7a80679b Control in put/get 2017-11-29 13:53:24 +01:00
140a8e30fd Added control ID in zmq_state 2017-11-29 12:49:26 +01:00
f7831c033a Fixed read wf 2017-11-29 12:17:01 +01:00
3ac2e2d8c3 Fixed CISD 2017-11-29 10:06:55 +01:00
8dd2dcb44f Reduced memory in 4idx 2017-11-29 09:35:11 +01:00
e4080ce676 Fixed CAS_SD 2017-11-28 18:20:26 +01:00
ff8fcfa42b qdpt test 2017-11-28 17:11:44 +01:00
d680c85b8c Parallelism OK 2017-11-28 15:51:21 +01:00
c476aa1159 MPI with I/O 2017-11-28 14:20:17 +01:00
1a5a4d5ff2 Introduced MPI for EZFIO accesses 2017-11-28 01:05:28 +01:00
6b0b988ee8 Fixed overflow 2017-11-27 23:38:48 +01:00
68967d2101 Improved Parallelism 2017-11-27 23:18:18 +01:00
a9aeda4958 Packed tasks for PT2 stoch 2017-11-27 19:44:29 +01:00
fa7505ceca Fixed qp_run 2017-11-27 17:18:14 +01:00
a672cdb445 Selectors_Utils is not a core module 2017-11-27 16:40:40 +01:00
5fcb1e455e FIxed travis 2017-11-27 16:31:00 +01:00
1705a29815 Fixed travis 2017-11-27 13:43:05 +01:00
37c05e25e2 Forgot file 2017-11-27 13:17:02 +01:00
3aa99f23b6 ZMQ_PUSH 2017-11-27 12:07:27 +01:00
db87e1d3c4 Removed GPI2 2017-11-27 12:05:51 +01:00
0df48e6b15 Cleaning 2017-11-27 11:28:16 +01:00
12295ce7c0 Removed aligns 2017-11-27 10:58:32 +01:00
fc5f0b9745 mpif.h 2017-11-27 09:58:48 +01:00
4243595a17 reset ifort_mpi.cfg 2017-11-27 02:20:34 +01:00
99cbe9cfe3 Stabilized parallel calculations 2017-11-27 02:04:05 +01:00
3aeff1b2b1 Fixed MPI parallelism 2017-11-27 00:09:25 +01:00
514b13bc2f Introduced put/get in OCaml 2017-11-26 23:47:19 +01:00
d6ac6e6e73 Debugging 2017-11-26 11:15:58 +01:00
9a0654c17d Error messages 2017-11-24 01:02:53 +01:00
e09e270a01 Better error messages 2017-11-23 21:12:41 +01:00
077e140a9d Fixed MPI 2017-11-23 19:24:42 +01:00
ae1cb2dfd5 Chunks in broadcast 2017-11-23 18:43:04 +01:00
11913e211c MPI_SUCCESS 2017-11-23 18:07:24 +01:00
e111130454 MPI broadcast works 2017-11-23 12:17:47 +01:00
5469ba87ea Forgot file 2017-11-23 11:16:38 +01:00
b14ccfe5dd Merge branch 'feature/mpi' into develop 2017-11-23 10:36:10 +01:00
e55a1565e8 MPI test is OK 2017-11-23 10:35:13 +01:00
334f165ff1 First MPI tests seem OK 2017-11-22 17:07:16 +01:00
6f68bc69e9 Final print 2017-11-22 16:23:56 +01:00
38831926db Final print 2017-11-22 16:21:16 +01:00
66930be4c4 Print 2017-11-21 17:20:18 +01:00
32614df72b Fixed multi-state 2017-11-21 15:52:16 +01:00
c63d4255d7 Added exrtapolation 2017-11-21 15:40:04 +01:00
Yann Garniron
efd37a5adc removed useless parameter coef in mrcc_part_dress_1c 2017-11-21 15:10:52 +01:00
Yann Garniron
aec9872ccb removed delta_ij_cancel 2017-11-21 14:55:31 +01:00
cd3c13077a Multi-state PT2 2017-11-21 14:53:32 +01:00
a290736145 Fixed PT2 stoch multistate 2017-11-21 10:43:38 +01:00
ca5f6efc93 Fixed print in Davdison 2017-11-21 09:24:39 +01:00
e0bd14a122 N_states saved with natorb 2017-11-20 15:48:36 +01:00
14eb5b4a42 Multi-state PT2 OK 2017-11-20 15:19:00 +01:00
31557a1180 Bohr possible in xyz 2017-11-20 12:25:12 +01:00
Yann Garniron
eb5b802bfb merged mrcc_sto 2017-11-20 11:03:58 +01:00
Yann Garniron
e1fb8eded2 hardcoded and arbitrary target absolute error for mrcc_zmq 2017-11-20 10:56:04 +01:00
5b942e2db0 Memory leak fixed in 4idx 2017-11-17 11:41:47 +01:00
Yann Garniron
159b4ce498 checkpoints were triggered at wrong time 2017-11-07 15:04:12 +01:00
Yann Garniron
db5d329062 corrected small bias - better balanced checkpoints 2017-11-07 11:46:39 +01:00
Yann Garniron
19f3671775 checkpointed mrcc_zmq 2017-11-06 13:18:23 +01:00
Thomas Applencourt
06e4868d3d
Fix path
You should never modify the repo directly...
2017-10-31 15:49:59 -05:00
Thomas Applencourt
b0aad99429
Should fix #215 2017-10-31 15:41:55 -05:00
d83c9d3712 Fixed travis 2017-10-30 16:21:26 +01:00
8826ba9c2d Fixed travis 2017-10-30 15:35:55 +01:00
c179484238 Cleaning 2017-10-30 12:26:23 +01:00
Emmanuel Giner
301b459f1b Merge http://github.com/scemama/quantum_package 2017-10-27 12:21:45 +02:00
Emmanuel Giner
b447da300e Modifs Manus 2017-10-27 12:20:00 +02:00
Yann Garniron
d84fbabb8d mrcc_zmq 2017-10-27 11:14:22 +02:00
Yann Garniron
2f2840ebb5 missing files....... 2017-10-23 09:57:33 +02:00
Yann Garniron
b5b333904f mrcc dressing on first column ; mrcc_stoch estimates energy from dressing 2017-10-23 09:56:38 +02:00
Thomas Applencourt
5006801b43 Merge pull request #214 from scemama/master
Bug in MO integrals cache fixed
2017-10-20 14:51:26 -05:00
80e5819658 Bug in MO cache 2017-10-20 16:08:41 +02:00
Yann Garniron
70543a965f delta_cancel was uninitialized 2017-10-18 15:10:15 +02:00
Yann Garniron
59976b6c58 experimental (not working) delta_cancel 2017-10-17 16:05:51 +02:00
8854eeb457 Fixed four-idx 2017-10-16 22:47:18 +02:00
7db4bf509b Fixed tests 2017-10-16 18:28:54 +02:00
2685cc15eb Strong typing 2017-10-16 18:09:10 +02:00
0ea730e6f0 Fixed four_index 2017-10-16 17:55:00 +02:00
c09713b4b4 Minor changes 2017-10-16 15:06:24 +02:00
27b8b4d736 Commented Remove_duplicates 2017-10-14 01:25:43 +02:00
a50663a77a Working on four_idx_zmq 2017-10-13 21:10:53 +02:00
561ce296d2 Faster four idx transformation 2017-10-13 17:32:40 +02:00
Yann Garniron
8803659492 missing file... 2017-10-12 10:06:25 +02:00
Yann Garniron
df26d62868 experimental mrcc_sto 2017-10-12 10:05:27 +02:00
24c4dddc2f Aded densify_coefmatrix.irp.f 2017-10-09 15:29:58 +02:00
98191ae1ea Merge branch 'master' of github.com:scemama/quantum_package 2017-10-09 14:19:33 +02:00
06fc8cd8e1 Working on truncate_wf 2017-10-09 14:14:27 +02:00
026383b429 Fixed symlinks 2017-10-09 09:46:46 +02:00
e367abcd37 Merge branch 'master' of /export/home/garniron/quantum_package 2017-10-09 09:10:26 +02:00
7ac793cc52 Working on truncate_wf 2017-10-06 15:41:44 +02:00
Yann Garniron
b5750ed87b not very efficient but working mrsc2 2017-10-06 13:05:57 +02:00
090525748a Four index file missing 2017-10-05 19:08:39 +02:00
36bbd61c14 Forgot files in FourIdx 2017-10-05 18:52:09 +02:00
f8ee845825 Fixed Slater's Rules 2017-10-05 18:48:38 +02:00
574c4f1222 Four index transformation with DGEMM 2017-10-02 11:40:41 +02:00
1c58249f53 Integrated in main program 2017-10-02 11:40:36 +02:00
827e6933d4 Commit 2017-10-02 09:49:22 +02:00
9772a2b7d8 Four idx almost as fast n 4 cores 2017-09-28 02:25:11 +02:00
56609e4b3c Almost as fast 2017-09-28 01:10:44 +02:00
6965ff1570 Symmetry OK 2017-09-27 23:13:44 +02:00
ccd4e67357 Symmetric transformation OK 2017-09-27 16:39:27 +02:00
08460ab6a4 Merge branch 'master' into develop
Conflicts:
	.travis.yml
	src/AO_Basis/aos.irp.f
2017-09-26 17:33:13 +02:00
2ac2853f5c Four index 2017-09-26 15:17:45 +02:00
9e791e52d2 read_integrals 2017-09-26 14:54:18 +02:00
2f82cb4ad7 Merge branch 'feature/4idx' of lpqlx139:~/quantum_package 2017-09-26 09:25:41 +02:00
42c7cf31b7 Optimized DGEMM 2017-09-25 23:45:37 +02:00
63af3aa6a2 OpenMP 2017-09-25 22:34:56 +02:00
987fc65984 Introduced DGEMM 2017-09-25 21:44:04 +02:00
cb1227a9a9 OK 2017-09-25 20:23:50 +02:00
fe56560a9c Merge branch 'master' into feature/4idx
Conflicts:
	.travis.yml
	src/AO_Basis/aos.irp.f
2017-09-25 19:12:41 +02:00
813d8d5e0f Merge branch 'master' of github.com:scemama/quantum_package 2017-09-25 18:14:36 +02:00
6b6ca9e7b6 print_integrals_ao 2017-09-25 18:14:11 +02:00
b157f952fb Optimization in selection 2017-09-25 14:10:20 +02:00
f09bd45885 Optimization in selection 2017-09-25 13:23:26 +02:00
Thomas Applencourt
b4f518f44d Merge pull request #213 from scemama/master
Bug fixes and OCaml  4.04
2017-09-20 09:59:11 -05:00
9776667a3a README 2017-09-20 12:48:37 +02:00
f3501a2eda Added qp_find_pi_space.ml 2017-09-19 18:59:32 +02:00
c8f676166b Merge branch 'master' of github.com:scemama/quantum_package 2017-09-14 19:53:57 +02:00
873112cb84 Fixed overlap in Ocaml 2017-09-14 19:35:38 +02:00
458bda7ee0 Merge branch 'master' of github.com:scemama/quantum_package 2017-09-14 19:34:58 +02:00
52e458602d Added Phi_S and Natural transition MOs with thibaudetienne 2017-09-14 19:34:42 +02:00
7f0f90b442 Merge branch 'master' of github.com:scemama/quantum_package 2017-09-14 18:39:45 +02:00
7c8f56bd06 Fixed qp_overlap_of_wf.ml 2017-09-14 18:39:40 +02:00
0e334e108f Manual install of Lapack 2017-09-14 18:36:21 +02:00
d6b160053d Manual install of Lapack 2017-09-14 18:20:00 +02:00
899a764147 Manual install of Lapack 2017-09-14 18:13:20 +02:00
400225bd7b travis openblas 2017-09-14 17:47:09 +02:00
d4f764b84a travis gcc-4.9 2017-09-14 17:35:09 +02:00
f07790632d print 2017-09-14 17:20:42 +02:00
07c7804658 Fixed itegral8 in CASSD 2017-09-14 17:16:33 +02:00
Anthony Scemama
6542a97be4 Update EZFIO.cfg 2017-09-14 13:52:32 +02:00
f42ffa7784 Fixed integral8 2017-09-14 12:43:18 +02:00
1e40552708 Cleaning 2017-09-14 11:36:27 +02:00
091e9a0208 Merge branch 'master' of github.com:scemama/quantum_package 2017-09-13 20:48:33 +02:00
2da264acd1 Fixed OCaml 2017-09-13 20:44:12 +02:00
a7616ebad4 Fixed OCaml 2017-09-13 20:41:12 +02:00
972147dc6f Fixed MOGuess 2017-09-13 18:23:20 +02:00
53bca8fc92 Fixed EZFIO.cfg 2017-09-13 17:37:54 +02:00
202a5ac1a2 Fixed warning 2017-09-13 17:24:29 +02:00
a5ff15f459 Introduced Phi_S 2017-09-13 16:51:46 +02:00
788b6cfe49 Fixed Huckel guess 2017-09-13 10:04:35 +02:00
eed7cc8c14 Fixed 2017-09-13 09:06:32 +02:00
485ffb4bef ao_to_mo is broken 2017-09-12 01:57:45 +02:00
fa58b656f8 Fixed AOs to MOs 2017-09-11 23:48:52 +02:00
54c4a6ed7b Typos 2017-09-01 14:42:54 +02:00
5ba33d3630 Updated Git.ml 2017-09-01 14:34:53 +02:00
f2cb73f006 Increased integrals cache to 128 MOs 2017-08-20 12:27:08 +02:00
d1c9f179bc OCaml 4.04 2017-08-18 19:48:22 +02:00
996f46d630 Merge branch 'master' of github.com:scemama/quantum_package 2017-08-18 19:47:04 +02:00
2244411e0c Merge branch 'LCPQ-master'
Conflicts:
	install/scripts/install_ocaml.sh
2017-08-18 19:46:54 +02:00
c45c393983 Merge branch 'master' of github.com:LCPQ/quantum_package into LCPQ-master 2017-08-18 19:44:40 +02:00
8ff6ab4c89 Merge branch 'master' of github.com:scemama/quantum_package 2017-08-18 19:44:07 +02:00
3764b2b45d Strating to remove Core 2017-08-18 19:43:52 +02:00
8523096a90 Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Anthony Scemama
b0ff7d934d Update install_ocaml.sh 2017-08-18 15:52:54 +02:00
Anthony Scemama
f754d5917b Update install_ocaml.sh 2017-08-18 15:20:24 +02:00
16d981e9ee Fix ZMQ installation problem 2017-08-18 15:07:54 +02:00
fc479f59a6 Fix ZMQ installation problem 2017-08-18 14:47:11 +02:00
aa392551f9 Fix ZMQ installation problem 2017-08-18 14:45:04 +02:00
876411cb61 Using OCaml 4.02.3 2017-08-18 14:09:48 +02:00
3f08cc93a2 Using OCaml 4.02.3 2017-08-18 13:46:40 +02:00
9c19b63f6a Try to pin to ocaml 4.02.1 2017-08-18 12:45:43 +02:00
6c7d768730 Merge branch 'master' of github.com:scemama/quantum_package 2017-08-18 11:18:58 +02:00
7e39392fbf Fixed travis 2017-08-15 18:41:25 +02:00
f5f5c13264 fixed travis 2017-08-15 18:40:28 +02:00
631ef5b54c Fixed GPI2 2017-08-15 17:56:23 +02:00
26c03c052f N_int_max changed 2017-08-12 14:49:16 +02:00
586c5e3435 Working on aux basis 2017-07-25 16:09:19 +02:00
c44a660a97 Fixed pseudo in gamess file 2017-07-24 16:26:01 +02:00
76f6de92fd Merge branch 'master' of github.com:scemama/quantum_package 2017-07-22 23:04:23 +02:00
4bfd6de1bf Merge branch 'LCPQ-master' 2017-07-22 23:03:40 +02:00
7aa81feb5f Merge branch 'master' of github.com:LCPQ/quantum_package into LCPQ-master 2017-07-22 23:03:30 +02:00
f3ceac1fd9 Working on GPI2 2017-07-22 13:33:28 +02:00
b4b1d23f64 Fixed gaspi_command 2017-07-22 13:16:12 +02:00
fe76bd313a Changed mpirun into gaspi_run 2017-07-22 12:52:05 +02:00
4845b14fdc Merge branch 'master' of github.com:scemama/quantum_package 2017-07-22 12:50:48 +02:00
24b9348626 Fixed path problem 2017-07-22 12:50:44 +02:00
1b801590f3 Merge branch 'master' of github.com:scemama/quantum_package 2017-07-22 12:50:15 +02:00
18f2145b3f Added mpirun in OCaml 2017-07-22 12:50:11 +02:00
872ce460ab Added support for GPI2 2017-07-21 03:34:07 +02:00
e77c7a5244 Increase precision in MOs for qmcpack 2017-07-19 23:35:00 +00:00
a5d16ebe29 Fixed OCaml 2017-07-18 15:07:23 +02:00
7bb54e2a43 Working on MPI 2017-07-17 23:33:42 +02:00
Thomas Applencourt
6c99b7aad1 Update README.md 2017-07-17 08:54:47 -05:00
Thomas Applencourt
68da8654fc Update README.md 2017-07-17 08:53:49 -05:00
Thomas Applencourt
c56c48ba6e Update Element.mli 2017-07-17 08:37:18 -05:00
Thomas Applencourt
94893acab6 Add Pt in Element.ml 2017-07-17 08:33:26 -05:00
Anthony Scemama
cdd3d360c7 QMCPACK (#210)
* Removed qmcpack

* Solved bug for large calculations

* Fixed QMCPACK interface
2017-07-15 18:09:56 +02:00
ce35cfe2bb Merge branch 'LCPQ-master' 2017-07-15 18:08:13 +02:00
23ab125883 Fixed QMCPACK interface 2017-07-15 18:06:20 +02:00
6ff6a031ae Merge branch 'master' of github.com:scemama/quantum_package 2017-07-15 18:03:21 +02:00
Thomas Applencourt
a8edfa0490 Update qp_convert_qmcpack_to_ezfio.py 2017-07-14 22:52:27 -05:00
Thomas Applencourt
68e9657a7a Update qp_convert_qmcpack_to_ezfio.py 2017-07-14 22:47:55 -05:00
Thomas Applencourt
660b959362 Update qp_print_basis.ml 2017-07-14 22:28:31 -05:00
Thomas Applencourt
1a2e605d08 Update qp_convert_qmcpack_to_ezfio.py 2017-07-14 22:27:35 -05:00
Thomas Applencourt
8c341dde9e Update qp_convert_qmcpack_to_ezfio.py 2017-07-14 20:09:13 -05:00
Thomas Applencourt
edcfa8be85 Merge pull request #209 from scemama/master
Fix lot of Anouar bug !
2017-07-14 19:38:41 -05:00
Thomas Applencourt
727b79bcab Update qp_convert_qmcpack_to_ezfio.py 2017-07-14 19:20:10 -05:00
2beeb454a4 Solved bug for large calculations 2017-07-15 01:44:42 +02:00
e7b61d6f7b Merge eos:quantum_package 2017-07-15 01:23:21 +02:00
ac0a0ff186 Solved bug for large calculations 2017-07-15 01:02:13 +02:00
90abc27d62 Removed qmcpack 2017-07-15 00:42:22 +02:00
24725e60e6 Removed memory bottleneck 2017-07-14 21:49:32 +00:00
5906cb5ac3 Fixed truncate_wf_spin 2017-07-14 19:31:57 +00:00
c46f4c5014 Fixed truncate 2017-07-14 14:15:34 +00:00
ca1cdbe79a Fixed save_for_qmcpack 2017-07-14 14:13:01 +00:00
85862811ad Truncation in QMC and 4-idx 2017-07-14 01:26:00 +00:00
67da0834f5 Correct annoying QMC bug 2017-07-14 03:12:46 +02:00
Thomas Applencourt
0483b7c3a0 Update EZFIO.cfg 2017-07-12 18:50:15 -05:00
51d42a2187 Merge branch 'LCPQ-master' 2017-07-12 23:59:40 +02:00
Anthony Scemama
f3b2bea214 Merged QMC modules (#208)
* Fixed mmap

* Truncated wf a la QMC=Chem

* Merged QmcChem and qmcpack modules
2017-07-12 23:58:45 +02:00
2c8b68fada Merged QmcChem and qmcpack modules 2017-07-12 23:47:44 +02:00
64343b63a4 Truncated wf a la QMC=Chem 2017-07-12 23:44:37 +02:00
31efb20a18 Fixed mmap 2017-07-12 23:23:46 +02:00
Thomas Applencourt
bc89110eaf Merge pull request #207 from scemama/master
Bug fix in mmap
2017-07-12 13:39:45 -05:00
e1e786033c Merge branch 'master' of github.com:scemama/quantum_package 2017-07-12 19:56:54 +02:00
7842351f85 Fixed bug in mmap 2017-07-12 19:55:21 +02:00
Thomas Applencourt
10dd86c72e Update pseudo.bats 2017-07-11 19:50:34 -05:00
Thomas Applencourt
79092e976e Workarroub BLAS-LAPCK error #53 or #51 2017-07-11 19:39:18 -05:00
Thomas Applencourt
ed945404e8 Remove comment 2017-07-11 19:29:14 -05:00
Thomas Applencourt
6858762745 Update hf.bats 2017-07-11 19:17:51 -05:00
3f6ea94fa3 Added None flag in save_natorb 2017-07-12 01:34:18 +02:00
Thomas Applencourt
83dc0420a0 Update EZFIO.cfg 2017-07-11 17:15:11 -05:00
bbb2c925b8 Typo 2017-07-11 07:18:59 +02:00
676aea2dfd Fixed ao_ortho_canonical 2017-07-05 13:00:19 +02:00
3b99dd60aa Added qmc_create_wf.irp.f 2017-07-05 12:58:12 +02:00
703ea08146 Fixed bug in xyz file 2017-07-05 12:57:26 +02:00
fea4176820 save 2017-07-03 15:31:03 +02:00
512c9dad07 Added fast e_curve_qmc.irp.f 2017-06-28 17:46:02 +02:00
4e894dc393 Removed align 2017-06-27 20:41:54 +02:00
madgal
113f0757ee Added save iterations to Full_CI_ZMQ (#203)
* Added/Updated files to save iterations 

Modified EZFIO.cfg to include iteratively saved data if the keyword of "full_ci_zmq/iterative" is set to true in the ezfio. The default is false. 
Will save the number of total iterations in full_ci_zmq/n_iter
Saves the number of determinants in full_ci_zmq/n_det_iter
Saves the energy in full_ci_zmq/energy_iter.
Saves the energy_pt2  in full_ci_zmq/energybefore_pt2_iter
These results are the same as the output of the program at every iteration.

Modified fci_zmq.irp.f to include calls to fci_iterations.irp.f at each iteration (starting at N_det==1 and including the final call to do the final pt2 correction)

Created fci_iterations as a subroutine to save the number of determinants, energy, and energy+pt2 for every iteration and saves the results in the full_ci_zmq output directory.

* Updated files to include 3 save options 

Updated "iterative" in EZFIO.cfg to be an integer that can take the values of 1 (Append), 2 (Overwrite), or 3 (Do not save). 
Updated fci_iterations to be simpler and include the three options.

Also updated the output so that only N_det, energy, and pt2 are output. The user must manipulate from there.

* Delete fci_iterations.irp.f

The file was modified and moved to fci_iterations.f90

* Fixed the comments

* Rename fci_iterations to dump_fci_iterations_value

Changed name to be clear on purpose.

* Updated files for iterative saving

Renamed fci_iterations to dump_fci_iterations_value for clarity
In EZFIO.cfg changed keyword "iterative" to "iterative_save" for clarity
Update dump_fci_iterations_value with "iterative_save" keyword
Removed call to dump_fci_iterations on line 27 in fci_zmq
Updated fci_zmq with the name change for calls

* Delete fci_zmq.irp.f

* Delete fci_zmq_pt2.irp.f

* Delete EZFIO.cfg

* Get latest updates from master

* Added calls to dump_fci_iterations_value

* Readded dump_fci_iterations_value

* Updated EZFIO.cfg
2017-06-27 20:30:09 +02:00
Thomas Applencourt
5b70d171fe Merge pull request #204 from scemama/master
Fixes ddcc1a5
2017-06-26 15:06:54 -05:00
c2cbe390e1 Fixed ddcc1a5 2017-06-26 20:59:59 +02:00
78741169d8 Merge branch 'master' of github.com:LCPQ/quantum_package into LCPQ-master 2017-06-26 19:59:37 +02:00
45cafb9000 Removed do_pt2_end for do_pt2 2017-06-26 19:12:44 +02:00
17dd70e86d Cleaning 2017-06-26 18:27:52 +02:00
5f357ee68b Working on Slater dressing 2017-06-26 18:11:49 +02:00
ddcc1a5e51 Merge branch 'master' of github.com:LCPQ/quantum_package 2017-06-26 09:30:09 +02:00
Anthony Scemama
a59a6b002c Create fci_zmq_pt2 for PR #203 2017-06-26 09:29:14 +02:00
3756b0a26a Added mo_energies as diff of expectation values of ionized wfs 2017-06-23 15:18:19 +02:00
7eb7e2134a Working on dressing 2017-06-20 19:26:14 +02:00
Thomas Applencourt
73de13320b Merge pull request #201 from scemama/master
DIIS in HF + Fixed FCI bugs (correlation_ratio)
2017-06-19 10:03:14 -05:00
22e08fa6d6 Fixed bug 2017-06-19 11:14:03 +02:00
1814e2f3e7 Merge branch 'master' of github.com:scemama/quantum_package 2017-06-19 09:43:01 +02:00
14158742bf Review 2017-06-19 09:42:52 +02:00
Anthony Scemama
fb66363edd Merge branch 'master' into master 2017-06-16 18:43:17 +02:00
1d1d680bdd Update Travis 2017-06-16 18:28:05 +02:00
19fa7dc257 Update Travis to trusty 2017-06-16 18:07:27 +02:00
bee9f60769 Fixed DIIS 2017-06-16 17:48:09 +02:00
783c890dbe Fixed SCF 2017-06-16 15:59:23 +02:00
7b55cfad05 Cusp dressing almost OK 2017-06-16 15:35:52 +02:00
7a2acd04ea Errors in QPtypes 2017-06-13 13:25:33 +02:00
e986a3cd44 Introduced mo_class in EZFIO 2017-06-13 12:20:55 +02:00
b65846597a Fixed bugs in dressing 2017-06-12 16:31:34 +02:00
7ccd2c962c Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
	plugins/read_integral/read_integrals_mo.irp.f
2017-06-08 22:16:42 +02:00
4cb4d5e416 Working on Slater dressing 2017-06-08 22:15:42 +02:00
Anthony Scemama
6625918d1f Merge (#54)
* Fix #194

* Fix Read Integral (#197)

* Fix read_integrals

* Fix mo_mono_ints
2017-06-08 21:31:43 +02:00
Thomas Applencourt
d533eb50c1 Fix Read Integral (#197)
* Fix read_integrals

* Fix mo_mono_ints
2017-06-08 21:30:39 +02:00
9242ca4584 read_integrals works 2017-06-08 11:19:35 +02:00
ed0336a85b SlaterDressed 2017-06-08 10:25:42 +02:00
ab626735de Valgrind OK with dsyevr 2017-06-07 23:31:41 +02:00
c23ca86017 Introduced DSYEVR 2017-06-07 23:05:00 +02:00
5f9e60668c Fixing travis 2017-06-07 22:19:27 +02:00
df92bd52e4 Fixing travis 2017-06-07 21:56:46 +02:00
c49720fdae Trying to fix travis 2017-06-06 00:51:40 +02:00
b2e978c170 Trying to fox travis 2017-06-06 00:39:35 +02:00
d54d64ded8 Trying to fix travis 2017-06-06 00:26:47 +02:00
7e1ada6338 Raised rcond in DIIS 2017-06-06 00:15:01 +02:00
94828d8fb8 Removed dsyevd 2017-06-03 01:23:59 +02:00
2ce0e5d490 Fixed Travis 2017-06-03 01:14:20 +02:00
7bd75d687b Safer dsyevd 2017-06-03 00:45:44 +02:00
badf770d2b Fixed travis 2017-06-03 00:21:42 +02:00
d27d69fbb8 Merge branch 'master' of github.com:scemama/quantum_package 2017-06-03 00:09:39 +02:00
f3ce7d3cfb Fine tuned SCF 2017-06-03 00:09:02 +02:00
de4ba1961f Finalized DIIS 2017-06-02 23:53:44 +02:00
54b5e86608 Fixed for closed shells 2017-06-02 22:49:42 +02:00
d56c998b2a Merge branch 'master' of github.com:pfloos/quantum_package into titou 2017-06-02 14:58:06 +02:00
e15fbd2371 Almost working 2017-06-02 14:56:34 +02:00
bd14aac9bf (T) 2017-06-02 01:15:29 +02:00
673747d530 Changed Primitive.ml into GaussianPrimitive.ml 2017-05-31 23:47:18 +02:00
840fe12c9d Fixed JM-MRPT2 2017-05-31 19:03:49 +02:00
4fe9c8d844 Fixed wrong assert 2017-05-31 17:50:59 +02:00
9c234b2d46 Minor changes in mp2 2017-05-31 02:34:54 +02:00
0fdd35c934 Fixed MP2_wf 2017-05-31 02:03:29 +02:00
1032e132a3 Fixed CASSD 2017-05-31 01:23:38 +02:00
4b0021d47f Fixed CASSD 2017-05-31 01:12:06 +02:00
0d0cc77de1 XYZError 2017-05-30 23:27:25 +02:00
a766aae544 Integer 8 2017-05-30 14:32:27 +02:00
b2a5d497a0 Cleaning in PT2 stoch 2017-05-30 14:31:41 +02:00
scemama
7cd0804147 Fixed 2017-05-27 23:31:05 +02:00
12d7dafa2f Fixed Davdison parallel 2017-05-26 14:00:41 +02:00
00d0e39193 Fixed CAS_SD parallel 2017-05-24 17:28:50 +02:00
b0930741b7 Fixed Davidson with int8 messages 2017-05-24 17:13:03 +02:00
fe0e5ae764 Merge branch 'master' of github.com:scemama/quantum_package 2017-05-24 16:57:47 +02:00
19d9706cf0 Fixed travis 2017-05-24 16:57:04 +02:00
20e7a23ef7 Fixed pseudos 2017-05-24 15:24:51 +02:00
scemama
70d52c126a Larges messages for 100M 2017-05-24 15:24:20 +02:00
scemama
f80807b163 Use recv8 and snd8 in ZMQ for large wf 2017-05-24 00:06:31 +02:00
2fd46841ae Fixed selection CASSD slave 2017-05-23 19:30:51 +02:00
21bcaa0bf1 Removed production mode in configure 2017-05-23 18:37:41 +02:00
0de5cafcc0 Fixed selection 2017-05-19 14:38:48 +02:00
c518bcff0e phasemask is integer*4 2017-05-19 14:21:21 +02:00
0ae7dfc224 Accelerated OCaml Psi messages 2017-05-18 18:53:55 +02:00
e8f35b59d4 Reduced memory (phasemask) 2017-05-18 17:54:37 +02:00
Thomas Applencourt
84299807f1 Merge pull request #196 from scemama/master
Better parallel scaling
2017-05-18 09:34:13 -05:00
ce623221cd Reduced stask size 2017-05-18 15:05:36 +02:00
ea70831a90 Fixed assert 2017-05-18 14:36:06 +02:00
625decb5ed Set HWM to 1 in ZMQ 2017-05-18 14:11:22 +02:00
5e920a33d1 Reduced memory 2017-05-18 11:35:01 +02:00
ef5f905afc Dissymmetrized u0Hu0: less memory and communication 2017-05-18 11:25:00 +02:00
ef07f9bc8e Merge branch 'master' of github.com:scemama/quantum_package 2017-05-17 22:49:19 +02:00
be8c3b3c4c Fixed davidson slave 2017-05-17 22:49:15 +02:00
b236949b9c Fixed density_matrix 2017-05-17 22:48:24 +02:00
7855e4c07b Distributed davidson for >100k dets 2017-05-17 21:28:34 +02:00
ca4ad5687b Parallelized psi_energy 2017-05-17 21:23:03 +02:00
be733d8f12 Fixed Davdison slave 2017-05-17 09:23:16 +02:00
Thomas Applencourt
cebf1594af Merge pull request #195 from scemama/master
Fixed u0Hu0
2017-05-16 10:15:42 -05:00
e1dbd6795d Fixed for new IRPF90 2017-05-16 16:58:24 +02:00
05df6784da Conditional compiling for ZMQ_PUSH 2017-05-16 16:31:35 +02:00
ae4d564839 Added assert flag for travis 2017-05-16 15:54:34 +02:00
3d51dde718 ASSERT Fixed 2017-05-16 15:32:48 +02:00
c06a4c2ecd Fixed u0Hu0 2017-05-16 10:42:14 +02:00
767074ab95 Added runtime checks 2017-05-16 09:17:16 +02:00
1c3d8f6a09 Fixed bug in u0Hu0 2017-05-15 12:33:41 +02:00
bdd1985ded Commented out sqrt(N) algorithm 2017-05-11 17:28:27 +02:00
7801c57de9 Fixed bug in selection 2017-05-11 10:56:33 +02:00
2a6b86d0ac Fixes previous commit 2017-05-10 22:11:42 +02:00
a08d0ad220 Debug in push/pull 2017-05-10 22:09:53 +02:00
7716ed24d1 Memory leak 2017-05-10 21:50:25 +02:00
60c4bac5ce Fixed segfault 2017-05-10 21:33:53 +02:00
b3e3e926a5 Fixed 2017-05-10 20:56:47 +02:00
e1b090b76b Fixed selection 2017-05-10 20:42:14 +02:00
859aa648fc Accelerated selection : no more O(N2) 2017-05-10 15:06:03 +02:00
Thomas Applencourt
9bc888729e Fix #194 2017-05-09 21:46:34 -05:00
Thomas Applencourt
5e2309246c Merge amazing pull request #193 from scemama/master
Improved Stochastic PT2
2017-05-09 21:39:58 -05:00
a1367c13bc Merge branch 'LCPQ-master' 2017-05-10 01:35:03 +02:00
ed7aeac2f6 Cleaned PT2 stoch 2017-05-10 01:34:29 +02:00
Anthony Scemama
0dc83e7f0e Merge pull request #192 from TApplencourt/master
Add stuff useful for PBC support
2017-05-10 01:33:50 +02:00
500bf757e3 Introduced Abort Keyword 2017-05-10 00:04:34 +02:00
ff20894479 Simplified PT2 stoch 2017-05-09 23:26:27 +02:00
cbafcb5f55 Restored PUSH/PULL 2017-05-09 21:34:01 +02:00
92832b8ed6 Fixed pt2 stoch 2017-05-09 21:21:16 +02:00
04e1a90c6a PT2 stoch fixed, new algo teeth 2017-05-09 19:17:07 +02:00
3897f1f154 Fixed PT2 stoch 2017-05-09 17:55:15 +02:00
016402350f Print seconds in PT2 stoch 2017-05-09 15:45:13 +02:00
TApplencourt
7a455d8fd6 Add plugings to read the Molecular integrals 2017-05-08 16:38:51 +00:00
TApplencourt
414aa32463 Add Read / Write for Nuclear Repulsion (usefull for PBC) 2017-05-08 16:27:29 +00:00
4cfe1cbefc Merge branch 'master' of github.com:scemama/quantum_package 2017-05-05 16:11:24 +02:00
172d38a04e Using 50 comb teeth in pt2 stoch 2017-05-05 16:11:11 +02:00
85deec25a8 Merge branch 'master' of github.com:scemama/quantum_package 2017-05-05 16:03:57 +02:00
f9b9b9a876 Fixed tests 2017-05-05 15:54:08 +02:00
78fe5aeda6 Reduced deterministic set in pt2 stoch 2017-05-05 15:24:04 +02:00
49b413f486 Fixed PT2 stoch 2017-05-05 15:08:51 +02:00
8171f921df Merge branch 'master' of github.com:scemama/quantum_package 2017-05-05 11:33:01 +02:00
4a043229b7 Killed sort bottleneck in selection 2017-05-05 11:32:17 +02:00
7f32fab829 Added quicksort 2017-05-05 10:21:31 +02:00
7ddeb37e92 Merge branch 'master' of github.com:scemama/quantum_package 2017-05-05 00:20:09 +02:00
73ce5610b3 heap sort 2017-05-05 00:19:33 +02:00
f84b64bb7f Adjusted send/receive buffers 2017-05-04 23:36:10 +02:00
e0812d4b41 Removed IPC 2017-05-04 15:51:33 +02:00
b82bbdab73 Added JM-MRPT2 program 2017-05-04 09:54:07 +02:00
ed18b3a103 Fixed Travis 2017-05-03 22:32:17 +02:00
ce10c5052c Travis bug 2017-05-03 21:15:54 +02:00
8288437ae6 Improved CASSD and FCI 2017-05-03 19:23:12 +02:00
c62302002e Promela model 2017-05-02 22:53:59 +02:00
ff5f7d98c0 Merge branch 'master' of github.com:scemama/quantum_package 2017-05-02 16:46:38 +02:00
592f978e62 Fixed bugs with correlation_energy_ratio 2017-05-02 16:46:31 +02:00
be00409eaf Fixed minor bugs 2017-05-02 16:43:55 +02:00
2454862cb0 Working on print in pt2 stoch 2017-04-24 18:20:45 +02:00
Thomas Applencourt
cd4ea7dd54 Merge pull request #191 from scemama/master
Cleaned correlation_energy_ratio_max
2017-04-21 16:40:49 -05:00
963097e5d6 Merge 2017-04-21 23:33:35 +02:00
6fc08e610d Forgot file 2017-04-21 23:18:09 +02:00
23d7794109 Cleaned correlation_energy_ratio_max 2017-04-21 23:14:38 +02:00
Anthony Scemama
4dd50301f1 Merge Anouar (#53)
* Fix THE QMCPACK Determinant print

* Add correlation_energy_ratio_max as an exit criterion

* Fix Print

* Fix ENDIF

*  Fix comment
2017-04-21 22:34:25 +02:00
Thomas Applencourt
19b58fd31b Merge pull request #190 from anbenali/master
Fix comment
2017-04-21 14:23:17 -05:00
Anouar Benali
ae141f6634 Fix comment 2017-04-21 12:24:56 -05:00
Thomas Applencourt
c42f9a5e8b Merge pull request #189 from anbenali/master
Fix THE QMCPACK Determinant print
2017-04-21 11:20:02 -05:00
Anouar Benali
5de188d963 Fix ENDIF 2017-04-21 10:51:53 -05:00
Anouar Benali
d4cb0b24a8 Fix Print 2017-04-21 10:30:34 -05:00
Anouar Benali
b79ff2ee6b Add correlation_energy_ratio_max as an exit criterion 2017-04-21 10:16:20 -05:00
Anouar Benali
068d9d5542 Fix THE QMCPACK Determinant print 2017-04-21 09:44:26 -05:00
Anthony Scemama
35e15da890 Merge pull request #187 from scemama/master
Accelerated Davidson
2017-04-20 19:28:17 +02:00
9e32c9250e Merge branch 'LCPQ-master'
Conflicts:
	scripts/module/module_handler.py
2017-04-20 19:20:09 +02:00
98f3692f4c Merged scemama-master 2017-04-20 19:18:16 +02:00
6882c915d8 Cleaning 2017-04-20 19:02:46 +02:00
c9cf03479a Merge some changes 2017-04-20 18:38:31 +02:00
20f2fff7b2 Merge scemama 2017-04-20 18:04:51 +02:00
5b8e54825a CRLF 2017-04-20 17:50:43 +02:00
a129ab0c73 Fixes before merge 2017-04-20 17:35:50 +02:00
Anthony Scemama
040c1b70fd Merge pull request #188 from LCPQ/revert-186-master
Revert "merge with main branch"
2017-04-20 08:58:30 +02:00
Anthony Scemama
a2750bb55c Revert "merge with main branch" 2017-04-20 08:48:06 +02:00
Anthony Scemama
ca973a1e92 Revert "Bugs to fix (#50)" (#51)
This reverts commit 94f01c0892.
2017-04-20 08:45:56 +02:00
Anthony Scemama
94f01c0892 Bugs to fix (#50)
* Add config for knl

* Add mising readme

* Add .gitignore

* Add pseudo to qp_convert

* Working pseudo

* Dressed matrix for pt2 works for one state

* now eigenfunction of S^2

* minor modifs in printing

* Fixed the perturbation with psi_ref instead of psi_det

* Trying do really fo sin free multiple excitations

* Beginning to merge MRCC and MRPT

* final version of MRPT, at least I hope

* Fix 404: Update Zlib Url.

* Delete ifort_knl.cfg

* Update module_handler.py

* Update pot_ao_pseudo_ints.irp.f

* Update map_module.f90

* Restaure map_module.f90

* Update configure

* Update configure

* Update sort.irp.f

* Update sort.irp.f

* Update selection.irp.f

* Update selection.irp.f

* Update dressing.irp.f

* TApplencourt IRPF90 -> LCPQ

* Remove `irpf90.make` in dependency

* Update configure

* Missing PROVIDE

* Missing PROVIDE

* Missing PROVIDE

* Missing PROVIDE

* Update configure

* pouet

* density based mrpt2

* debugging FOBOCI

* Added SCF_density

* New version of FOBOCI

* added density.irp.f

* minor changes in plugins/FOBOCI/SC2_1h1p.irp.f

* added track_orb.irp.f

* minor changes

* minor modifs in FOBOCI

* med

* Minor changes

* minor changes

* strange things in MRPT

* minor modifs

mend

* Fix #185 (Graphviz API / Python 2.6)

* beginning to debug dft

* fixed the factor 2 in lebedev

* DFT integration works for non overlapping densities

* DFT begins to work with lda

* KS LDA is okay

* added core integrals

* mend

* Beginning logn range integrals

* Trying to handle two sets of integrals

* beginning to clean erf integrals

* Handling of two different mo and ao integrals map
2017-04-20 08:36:11 +02:00
a9414b4a64 Better load balancing in Davidson 2017-04-19 20:46:09 +02:00
9957279967 Better load balancing in Davidson 2017-04-19 20:22:37 +02:00
a28a9d7d33 Better load balancing in Davidson 2017-04-19 20:00:00 +02:00
cbf8c54d70 Parallelization of Davidson 2017-04-19 19:45:18 +02:00
27d07d7676 Fixed distributed Davdison 2017-04-19 16:44:34 +02:00
414dda4550 Merge branch 'master' of github.com:scemama/quantum_package 2017-04-19 16:38:15 +02:00
225afd19e6 Tuning 2017-04-19 16:38:05 +02:00
b12e898b11 Fixed selection 2017-04-19 16:21:02 +02:00
d09329f0ff Fixed selection 2017-04-19 15:56:04 +02:00
9b4131139b Fixed selection sort 2017-04-19 15:44:24 +02:00
1ac36ab762 Accelerated selection 2017-04-19 15:31:12 +02:00
69a747fde0 Tuned N_int 2017-04-19 13:06:54 +02:00
48f51a71ce Fixed Davidson 2017-04-19 12:24:09 +02:00
dd59338083 Working on davidson 2017-04-19 12:08:37 +02:00
0af043390c Tuned davidson 2017-04-18 18:55:51 +02:00
b4aef21b50 Tuned davidson 2017-04-18 18:41:07 +02:00
df95c1af1c Corrected memory leak in Davidson 2017-04-18 18:22:47 +02:00
6d3a801d0e Parallelization of Davidson 2017-04-18 16:46:08 +02:00
dc5e5f024d fixed Davidson 2017-04-18 16:25:37 +02:00
6b49eb5906 Fixed Davidson 2017-04-18 15:27:26 +02:00
ae0815bfac Removed CSC array 2017-04-18 14:52:23 +02:00
fd2f7f3447 Changed defaults in Davidson 2017-04-18 00:32:22 +02:00
3b2d23c745 Fixed CSC 2017-04-18 00:18:59 +02:00
a888564851 CSC storage for singles alpha 2017-04-18 00:17:16 +02:00
9e454d267b CSC storage for singles alpha 2017-04-18 00:02:01 +02:00
fd882fc0c9 Radix sort for negative numbers 2017-04-17 22:59:12 +02:00
Emmanuel Giner
34ae353740 Merge pull request #186 from eginer/master
merge with main branch
2017-04-17 12:40:12 +02:00
Emmanuel Giner
3e12b2f359 Handling of two different mo and ao integrals map 2017-04-17 12:41:00 +02:00
dc2481c966 Less memory in Davdison 2017-04-17 03:58:02 +02:00
30d529aeb2 Less memory in Davdison 2017-04-17 02:54:19 +02:00
04e9918b90 Davidson ZMQ OK 2017-04-17 01:36:16 +02:00
Emmanuel Giner
bf2e02dc9d beginning to clean erf integrals 2017-04-16 22:49:38 +02:00
d72440a44c Working on Davdison 2017-04-16 22:23:11 +02:00
c30bdd34b8 fixed Davidson 2017-04-16 12:08:12 +02:00
957fa694e2 Debugged Davidson for large Ndet 2017-04-16 03:24:03 +02:00
9d3d843bc7 Debugged Davidson for large Ndet 2017-04-16 01:28:35 +02:00
Emmanuel Giner
1bb2d5ebcd Trying to handle two sets of integrals 2017-04-15 19:15:10 +02:00
fd6af192b2 Davidson OK 2017-04-15 01:07:38 +02:00
Emmanuel Giner
5da6b38206 Merge branch 'master' of https://github.com/eginer/quantum_package 2017-04-14 19:23:19 +02:00
Emmanuel Giner
54abf1ddc4 Beginning logn range integrals 2017-04-14 19:23:12 +02:00
Emmanuel Giner
63b59f7d30 med 2017-04-14 19:10:18 +02:00
Emmanuel Giner
04bb08be96 mend 2017-04-14 19:09:50 +02:00
Emmanuel Giner
59cb6c4402 added core integrals 2017-04-14 19:08:39 +02:00
bddd875af7 OpenMP davidson 2017-04-14 18:16:31 +02:00
7a09448f62 OpenMP davidson 2017-04-14 18:11:02 +02:00
Emmanuel Giner
1df5dced1e KS LDA is okay 2017-04-14 17:33:35 +02:00
923eec3c25 OpenMP davidson 2017-04-14 16:49:08 +02:00
23685ab5d0 New Davidson OK 2017-04-14 15:41:35 +02:00
3a824d5d0a New Davidson OK 2017-04-14 15:04:29 +02:00
Emmanuel Giner
5b8175e818 DFT begins to work with lda 2017-04-14 12:50:27 +02:00
2e65943c0b Bug corrected in selection tasks 2017-04-14 12:04:21 +02:00
26c591c183 Fast davidson 2017-04-14 11:18:13 +02:00
77f38a94a2 working on davidson 2017-04-14 11:09:55 +02:00
Emmanuel Giner
226ca23af8 DFT integration works for non overlapping densities 2017-04-14 01:16:21 +02:00
6d30e194b8 working on davidson 2017-04-13 20:04:35 +02:00
Emmanuel Giner
b0a3c73b89 fixed the factor 2 in lebedev 2017-04-13 18:32:14 +02:00
Emmanuel Giner
72ed06bf19 Merge branch 'scemama-master' 2017-04-13 16:27:35 +02:00
Emmanuel Giner
03c50ebd2f merged with toto 2017-04-13 16:27:08 +02:00
Emmanuel Giner
dab0f90731 beginning to debug dft 2017-04-13 14:55:10 +02:00
2d9b3573b1 Inactives deactivated in MRCC 2017-04-13 00:47:44 +02:00
e0183e998c Fixed CASSD 2017-04-12 20:23:04 +02:00
11aeaa91c7 Removed integer*2 2017-04-12 19:50:56 +02:00
1d6593a288 pedantic changes 2017-04-12 19:29:21 +02:00
1f96871534 Fixed memory bugs 2017-04-12 18:44:20 +02:00
7af4c3705b Fixed travis 2017-04-12 16:07:29 +02:00
6469a6547f openmp 2017-04-12 15:39:16 +02:00
4103b1d3e1 Bug in pt2 stoch 2017-04-12 15:32:02 +02:00
ae7b7024de Corrcted output in pt2_stoch 2017-04-12 15:11:47 +02:00
174144f357 pt2_stoch 2017-04-12 15:08:41 +02:00
d89cbacca5 Compiles with gfortran 2017-04-12 15:05:48 +02:00
06efe7ca16 Added -state option to qp_edit 2017-04-12 14:46:12 +02:00
51cff0d890 Truncate wave function with -ndet flag of qp_edit 2017-04-12 13:15:44 +02:00
4715857b07 Pseudo is read from resultsFile 2017-04-11 16:47:16 +02:00
a9f225ef89 Added delay in ZMQ 2017-04-10 16:43:17 +02:00
e00a631641 Delay in zmq 2017-04-10 16:25:45 +02:00
c22289ece5 Delay in zmq 2017-04-10 16:21:35 +02:00
386b83a2ae Reduced nb of threads 2017-04-08 21:11:24 +02:00
5261a572e7 More ZMQ threads 2017-04-07 18:58:08 +02:00
93f750d38f Fixed density matrix 2017-04-07 18:01:57 +02:00
Thomas Applencourt
a2eff07f97 Fix #185 (Graphviz API / Python 2.6) 2017-04-05 12:07:23 -05:00
b9bda8dc27 Introduced 'cc-pvtz | 1,H:sto-3g | 3,O:6-31g' 2017-04-04 17:36:04 +02:00
ea86e8f62b Introduced 'cc-pvtz | 1,H:sto-3g | 3,O:6-31g' 2017-04-04 17:35:29 +02:00
7c8506386f Same spin OK 2017-04-02 16:42:32 +02:00
f5903b960c Debug in davidson 2017-04-01 00:14:09 +02:00
d8b5cd06a6 Optimized get_spin_single_excitations 2017-03-30 15:26:29 +02:00
60164de0c0 Accelerated selection 2017-03-30 01:13:27 +02:00
loos
f7da26ff09 add DIIS algorithm for Roothaan-Hall SCF procedure 2017-03-29 22:21:46 +02:00
Emmanuel Giner
65a7de3182 minor modifs
mend
2017-03-27 15:29:19 +02:00
Emmanuel Giner
6e91ca9104 minor modifs
mend
2017-03-27 15:28:20 +02:00
Emmanuel Giner
e6505dfb98 Merge branch 'scemama-master' 2017-03-27 15:15:56 +02:00
Emmanuel Giner
c289a410f7 merged toto 2017-03-27 15:15:46 +02:00
b6ea2a8a45 Working on promela 2017-03-27 13:20:01 +02:00
650a1a1956 Integrals promela 2017-03-26 23:43:48 +02:00
f8da3159f0 Merge branch 'master' of github.com:scemama/quantum_package 2017-03-25 11:57:12 +01:00
3d21999c7e ZMQ checks 2017-03-25 11:57:06 +01:00
1ae57b97f8 Temporary fix for parallel davdison 2017-03-25 11:56:08 +01:00
Emmanuel Giner
7fb1132b86 strange things in MRPT 2017-03-24 22:49:59 +01:00
Emmanuel Giner
3c9c51ad12 merged 2017-03-24 22:32:52 +01:00
Emmanuel Giner
89ae9650aa minor changes 2017-03-24 22:31:06 +01:00
2cd4a513dc Accelerated Davidson MRCC 2017-03-23 15:41:27 +01:00
05c88a79ba MRCC optimizations 2017-03-23 15:13:11 +01:00
78198688ef Perturbative Triples 2017-03-23 14:48:21 +01:00
Emmanuel Giner
11172c8439 Minor changes 2017-03-20 17:27:23 +01:00
57c5892d47 Plumbing 2017-03-20 16:53:09 +01:00
Emmanuel Giner
2c6cbbc30b Merge branch 'LCPQ-master' 2017-03-20 16:35:23 +01:00
Emmanuel Giner
f188250b24 merged files 2017-03-20 16:34:57 +01:00
Emmanuel Giner
5ec072ea2d med 2017-03-20 16:21:41 +01:00
Emmanuel Giner
3b8239976a minor modifs in FOBOCI 2017-03-20 16:21:00 +01:00
767906a051 Localized MOs 2017-03-20 12:11:54 +01:00
8703a06c4f Fixed pseudos 2017-03-17 19:05:30 +01:00
99bcc9c04a Removed OpenMP in pseudos 2017-03-17 18:45:52 +01:00
Emmanuel Giner
cf55bf8093 Merge branch 'master' of https://github.com/eginer/quantum_package 2017-03-17 16:23:03 +01:00
Emmanuel Giner
3426fdc10a minor changes 2017-03-17 16:20:37 +01:00
Emmanuel Giner
d93d28360f added track_orb.irp.f 2017-03-17 16:17:34 +01:00
010afbc4f6 Perturbative triples deactivated 2017-03-17 12:17:05 +01:00
Emmanuel Giner
65fb9bce6e Merge branch 'master' of https://github.com/eginer/quantum_package 2017-03-17 11:50:43 +01:00
Emmanuel Giner
dd981ed4e9 Merge branch 'master' of https://github.com/eginer/quantum_package 2017-03-17 11:47:11 +01:00
Emmanuel Giner
e8e7985429 minor changes in plugins/FOBOCI/SC2_1h1p.irp.f 2017-03-17 11:46:43 +01:00
Emmanuel Giner
ffb8338487 added density.irp.f 2017-03-17 11:45:35 +01:00
Emmanuel Giner
c5cc7e4d47 New version of FOBOCI 2017-03-17 11:40:48 +01:00
Emmanuel Giner
8885297493 Added SCF_density 2017-03-16 21:21:45 +01:00
Emmanuel Giner
a72b890b92 debugging FOBOCI 2017-03-16 21:21:27 +01:00
b4d6779d8c Super fast density matrix 2017-03-13 12:38:22 +01:00
7cb17e0a48 Super fast density matrix 2017-03-13 12:27:13 +01:00
abf9073a69 Fixed pt2 stoch print 2017-03-13 01:04:48 +01:00
fce537fea9 Introduced PT2stoch 2017-03-13 00:26:21 +01:00
7c8201a950 Added DDCI 2017-03-11 11:15:01 +01:00
0aadde30a0 OMP atomic 2017-03-06 18:55:53 +01:00
607164a4ac Merge branch 'master' of github.com:scemama/quantum_package 2017-03-06 18:46:13 +01:00
d01ed36a27 Fixed OCaml Address in use 2017-03-06 18:46:04 +01:00
b4395468a1 Optims davidson 2017-03-06 18:29:39 +01:00
a0736ce4e1 Fixed OCaml Address in use 2017-03-06 17:32:42 +01:00
eccf1ca93b Fixed MRCC 2017-03-06 13:25:06 +01:00
61fd771687 Merge branch 'master' of github.com:scemama/quantum_package 2017-03-06 13:20:07 +01:00
2edaf7acd2 Corrected print norm in mrcc 2017-03-06 13:20:02 +01:00
8459b325ee Convergence mrcc 2017-03-06 13:18:53 +01:00
9ae8a25ab0 Fixed stoch 2017-03-03 23:14:04 +01:00
8da52b8f59 Fixed communications 2017-03-03 22:20:57 +01:00
317ca2fbaa Fixed Distributed Davidson of a bitch 2017-03-03 12:15:49 +01:00
11932f5540 Fixed FCI_ZMQ 2017-03-03 12:02:21 +01:00
8a5a671e31 Reduced error in MRCC 2017-03-03 10:41:55 +01:00
feb9752ecb Accelerated distributed Davidson 2017-03-01 01:19:17 +01:00
9afc82c878 Less pressure on qp_run when ading tasks 2017-02-28 22:43:59 +01:00
ff05b13259 Update tasks 2017-02-28 14:46:32 +01:00
0dea2e88c5 Removed triangle 2017-02-28 13:28:36 +01:00
cc53cff932 Print nb occ patterns 2017-02-27 21:44:28 +01:00
af7032cf0a Save wf after selection 2017-02-27 21:33:29 +01:00
6437b08cd4 Fixed MRCC 2017-02-27 20:30:56 +01:00
97a7a48a83 Fixed MRCC 2017-02-27 20:29:15 +01:00
1977e5b3c8 Fixed MRCC 2017-02-27 20:27:58 +01:00
bfdda0b08a Added OcamlLex parser for messages 2017-02-27 19:24:19 +01:00
c9fe212503 Merge branch 'master' of github.com:scemama/quantum_package 2017-02-27 12:31:52 +01:00
8b1d083de9 Memory in Davidson 2017-02-27 12:31:41 +01:00
9d2c209c05 target_pt2_ratio_cassd.irp.f 2017-02-14 15:44:39 +01:00
c390ee3266 Format in print 2017-02-13 00:04:03 +01:00
da50bc6f72 Provide fragment count 2017-02-12 09:37:00 +01:00
233b82c58d Readme 2017-02-10 23:49:33 +01:00
63130aa627 Fixed travis 2017-02-10 23:46:14 +01:00
Anthony Scemama
4ddd03bde2 Merge pull request #48 from garniron/master
fragmentation bug in selection.irp.f
2017-02-10 22:12:52 +01:00
Yann Garniron
3fd719ed7e fragmentation bug in selection.irp.f 2017-02-10 19:52:44 +01:00
9354d7f5f1 Fixed many bugs 2017-02-10 03:24:12 +01:00
1bea2ef2d5 Fixed selection 2017-02-10 01:35:03 +01:00
92d7bbd57e Fixed PT2 stoch: fragments broken 2017-02-10 00:50:37 +01:00
67f8fc8e3e Parallelized make_s2_eigenfunction 2017-02-09 20:32:00 +01:00
3b935080b4 Dummy read in integrals when restart 2017-02-08 20:58:18 +01:00
9a7db910d9 Fixed distributed Davidson 2017-02-08 20:54:15 +01:00
Emmanuel Giner
4e0c71df10 density based mrpt2 2017-02-06 21:28:01 +01:00
Emmanuel Giner
de209b3fa8 pouet 2017-02-03 11:51:22 +01:00
20edbbd777 More frequent teeth updates 2017-02-01 22:25:27 +01:00
245a2a90ed Fixed Travis 2017-02-01 21:52:37 +01:00
ca6672c250 Removed PUSH/PULL 2017-02-01 21:46:20 +01:00
5f2407ce22 Fixed Travis warning 2017-02-01 21:39:34 +01:00
6ea3216b98 Fixed MRCEPA0 2017-02-01 21:07:26 +01:00
Anthony Scemama
4a552cc8fe Merge pull request #182 from TApplencourt/master
Support new irp
2017-02-01 21:01:13 +01:00
d1507c937a Optimized selection 2017-02-01 20:49:21 +01:00
b6b8f7bcba Accelerated selection 2017-02-01 18:57:20 +01:00
1dfc8979be Reduced nb of tooth fillings 2017-02-01 17:53:53 +01:00
fe5f640346 Corrected bug in pt2stoch 2017-02-01 17:00:39 +01:00
ca0f0732c2 Corrected bug in pt2_find 2017-02-01 16:35:47 +01:00
832585a6ca Acceleration of pt2_find 2017-02-01 15:17:50 +01:00
848fda1836 Fixed n_core 2017-02-01 14:15:18 +01:00
17386004bd Acceleration of pt2_find 2017-02-01 14:06:57 +01:00
3bbc3980c5 Corrected bug in pt2stoch 2017-02-01 11:39:59 +01:00
f56246b456 Merge branch 'master' of github.com:scemama/quantum_package 2017-02-01 11:29:38 +01:00
aac30f9b66 Removed PUSH/PULL 2017-02-01 11:29:17 +01:00
Thomas Applencourt
693efab41c Update configure 2017-01-31 17:09:56 -06:00
Thomas Applencourt
71c7f2619a Missing PROVIDE 2017-01-31 16:18:48 -06:00
Thomas Applencourt
78c47519da Missing PROVIDE 2017-01-31 16:07:41 -06:00
Thomas Applencourt
c204a890de Missing PROVIDE 2017-01-31 16:01:06 -06:00
Thomas Applencourt
22afa1ea56 Missing PROVIDE 2017-01-31 15:55:28 -06:00
edc3cde211 Corrected bug in PT2 2017-01-31 21:52:31 +01:00
cdd59910ff Corrected for use with new irpf90 2017-01-31 21:48:47 +01:00
Thomas Applencourt
8c1569df31 Update configure 2017-01-31 14:16:38 -06:00
67fded7d18 work on pt2 stoch 2017-01-30 20:15:28 +01:00
097083db47 Repaired selection 2017-01-30 09:38:04 +01:00
Thomas Applencourt
b725005c43 Remove irpf90.make in dependency 2017-01-26 07:59:28 -06:00
Thomas Applencourt
f7bf046c39 TApplencourt IRPF90 -> LCPQ 2017-01-26 07:56:16 -06:00
Thomas Applencourt
f850e2ff2b Update dressing.irp.f 2017-01-25 20:23:45 -06:00
Thomas Applencourt
1f42b7092a Update selection.irp.f 2017-01-25 20:19:34 -06:00
Thomas Applencourt
191df237d7 Update selection.irp.f 2017-01-25 20:14:11 -06:00
Thomas Applencourt
885ae02458 Update sort.irp.f 2017-01-25 20:06:48 -06:00
Thomas Applencourt
933efb26f6 Update sort.irp.f 2017-01-25 19:58:10 -06:00
b08ced8741 Simplification 2017-01-25 18:52:44 +01:00
9e73ed6b1c Efficient fragmentation 2017-01-25 17:42:25 +01:00
27dd2420dd Bugs+fragments 2017-01-25 16:24:02 +01:00
Thomas Applencourt
803b48cc64 Merge pull request #2 from LCPQ/master
Merge
2017-01-19 16:54:41 -06:00
Thomas Applencourt
1056b8172b Update configure 2017-01-19 16:39:27 -06:00
Thomas Applencourt
3ddebd1892 Update configure 2017-01-19 16:31:46 -06:00
Thomas Applencourt
44ccc24e72 Restaure map_module.f90 2017-01-19 16:29:50 -06:00
Thomas Applencourt
64f0869486 Merge pull request #1 from LCPQ/master
Merge...
2017-01-19 16:10:58 -06:00
Thomas Applencourt
6185049a20 Merge branch 'master' into master 2017-01-19 16:10:32 -06:00
Thomas Applencourt
6d37f3202d Update map_module.f90 2017-01-19 16:06:54 -06:00
Thomas Applencourt
06413b9b59 Update pot_ao_pseudo_ints.irp.f 2017-01-19 16:05:15 -06:00
Thomas Applencourt
f69d458ab6 Update module_handler.py 2017-01-19 16:03:57 -06:00
Thomas Applencourt
9d66d26b8d Delete ifort_knl.cfg 2017-01-19 16:01:38 -06:00
Yann Garniron
ca64c99c38 Merge branch 'master' of https://github.com/scemama/quantum_package 2017-01-18 16:06:48 +01:00
9ef173e058 Amazing new things 2017-01-18 16:06:23 +01:00
Yann Garniron
786be9222e merge with scemama master 2017-01-18 16:02:29 +01:00
Yann Garniron
1045bed51e Forgot pt2_stoch 2017-01-18 15:59:14 +01:00
Yann Garniron
48adebac20 bug correction - fixed zlib link 2017-01-18 15:53:51 +01:00
Yann GARNIRON
042024f424 teeth filling 2017-01-18 08:42:17 +01:00
Thomas Applencourt
6db3da733f Fix 404: Update Zlib Url. 2017-01-17 16:05:18 -06:00
ffe7eb1fae Forgot pt2_stoch.irp.f 2017-01-16 18:51:01 +01:00
9d754cdaee PT2 stoch OK 2017-01-16 18:19:00 +01:00
2fe656d418 Cochonneries 2017-01-16 16:31:49 +01:00
Yann Garniron
e93cd9cf32 results given during iteration 2017-01-16 14:05:24 +01:00
89154c665a Merge branch 'garniron-master' into develop 2017-01-13 13:20:26 +01:00
252e604e7b Dos2Unix 2017-01-13 13:18:59 +01:00
4b6d2f0d03 Added more elements to print_mo 2017-01-13 13:15:51 +01:00
Yann Garniron
4908a68983 fixed fragmentation 2017-01-13 08:15:36 +01:00
Yann Garniron
28f1c57697 removed single selection 2017-01-12 17:34:42 +01:00
Yann Garniron
414a798168 merge with MASTER 2017-01-12 16:48:34 +01:00
Yann Garniron
9e11ebdc72 Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
Conflicts:
	plugins/Full_CI_ZMQ/selection_double.irp.f
	src/Davidson/diagonalization_hs2.irp.f
2017-01-12 16:19:39 +01:00
Yann Garniron
c525fddf44 forgot file 2017-01-12 15:46:10 +01:00
Yann Garniron
fb1fa1af38 hard-coded fragmentation of first generators 2017-01-12 15:09:27 +01:00
3979677a82 MRSC2 no amplitudes 2017-01-11 15:04:00 +01:00
Yann Garniron
6881056eaf pt2 slave 2017-01-05 15:27:05 +01:00
Yann Garniron
5f21ec66e2 working 2017-01-04 14:44:18 +01:00
Yann Garniron
d1e52144d3 bias at long runtime 2017-01-04 13:41:37 +01:00
8832b28ac9 Corrected tests 2017-01-04 12:21:29 +01:00
Anthony Scemama
67baa43bc4 Merge pull request #47 from LCPQ/master
Merge LCPQ
2017-01-04 12:07:52 +01:00
Yann Garniron
e1d014aa41 init 2017-01-04 10:06:41 +01:00
Anthony Scemama
bdd71bcaff Merge pull request #179 from barrymoo/allow_non-default_opamroot
Allow for non-default OPAMROOT locations
2017-01-04 09:53:42 +01:00
Thomas Applencourt
66dea5e7b8 Corrected OPAM_PATH 2017-01-03 19:29:09 -06:00
Barry Moore
092992aa49 Minimize code addition 2017-01-03 19:39:31 -05:00
Thomas Applencourt
230c07f0f7 Merge pull request #178 from barrymoo/minor_zlib_upgrade
Minor fix to zlib download
2017-01-03 17:50:00 -06:00
Barry Moore
ddf798119f Allow for non-default OPAMROOT locations 2017-01-03 18:47:21 -05:00
Barry Moore
3af4913e2d Minor fix to zlib download 2017-01-03 18:03:39 -05:00
0ef200d6b1 Forgot files 2016-12-29 22:11:17 +01:00
bbe9024304 Forgot file 2016-12-29 22:01:09 +01:00
82772b96c7 MRCC_selected 2016-12-29 22:00:41 +01:00
fb5432abe0 Better target_pt2_ratio_zmq 2016-12-26 19:02:53 +01:00
956c1e4680 target_pt2_ratio_zmq 2016-12-26 17:38:26 +01:00
8cbe460f17 Introduces PT2max ZMQ 2016-12-26 17:11:44 +01:00
0653c435cd Travis 2016-12-19 14:24:43 +01:00
d5eb7a1963 Corrected tests 2016-12-19 14:13:26 +01:00
f7943d74f7 Merge branch 'master' of github.com:scemama/quantum_package 2016-12-19 13:27:54 +01:00
3e37fcd12b Wf analyzis 2016-12-19 13:27:16 +01:00
bf02a9b3ef Merge branch 'master' of github.com:scemama/quantum_package 2016-12-15 12:10:55 +01:00
bbc6065f25 Improved parallelism in davidson 2016-12-15 12:10:43 +01:00
Thomas Applencourt
032d3e2f7e Merge pull request #177 from scemama/master
Finalized MR-CCSD
2016-12-13 11:57:18 -06:00
2f517fe52c Fixed tests 2016-12-13 18:36:50 +01:00
f85d467d79 Corrected travis 2016-12-13 17:09:10 +01:00
c911db7f8e Accelerated u0_h_u0 2016-12-13 12:40:12 +01:00
683189855a De-symmetrized u0_H_u0 2016-12-13 12:29:48 +01:00
fcf621e5e0 Removed comments 2016-12-13 09:41:41 +01:00
348032f200 Solved MRPT_Utils problem 2016-12-12 21:26:01 +01:00
Anthony Scemama
2b1c8cd5d8 Merge pull request #46 from LCPQ/master
Merge LCPQ
2016-12-12 21:24:51 +01:00
c07fa3ad36 Merge branch 'develop' of github.com:scemama/quantum_package into develop 2016-12-12 14:24:39 +01:00
05539f8a66 Merge branch 'develop' 2016-12-12 14:24:05 +01:00
8348862975 More applications of H in fci_zmq 2016-12-12 14:22:52 +01:00
2077a310db Merge branch 'develop' 2016-12-12 12:24:02 +01:00
f2719e33f5 Fixed mrcc=2 2016-12-12 12:16:56 +01:00
b9255c1a51 Minor changes 2016-12-09 15:52:55 +01:00
ee29506352 Accelerated amplitudes 2016-12-08 22:57:31 +01:00
5e4d5a62e4 Randomized multiplet guess 2016-12-07 20:51:58 +01:00
c07b0381b7 Acceleration of Davidson for Nint>1 2016-12-06 11:31:15 +01:00
Emmanuel Giner
eda249e631 final version of MRPT, at least I hope 2016-12-05 15:10:53 +01:00
e6c8cf2e25 Merge branch 'master' into develop 2016-12-05 09:40:42 +01:00
ca9d34864b threshold davidson = thres * 100 2016-12-05 09:28:04 +01:00
cc66ed86db Minor changes 2016-12-03 18:58:07 +01:00
33ee115062 Removed gmp and zarith dependencies by forcing cryptokit 1.10 2016-12-02 16:20:02 +01:00
073cce6150 Merge branch 'master' of github.com:scemama/quantum_package 2016-12-02 16:17:27 +01:00
cde801f276 Added missing file 2016-12-02 13:24:58 +01:00
8ac3771c64 Fixed install_ocaml.sh 2016-12-02 12:47:25 +01:00
366b0b66c2 Updated travis script 2016-12-02 12:07:19 +01:00
07b48ef2f7 Updated install scripts 2016-12-02 12:04:38 +01:00
Anthony Scemama
d1e89b94a1 Update README.md 2016-12-02 11:09:48 +01:00
Anthony Scemama
1ea5e17339 Update README.md 2016-12-02 11:09:20 +01:00
d45d53be71 Trying Multi-state 2016-12-01 16:28:56 +01:00
3924fdc4b0 Merge branch 'develop' of github.com:scemama/quantum_package into develop 2016-12-01 09:49:07 +01:00
e6db22dfd7 Fixed travis 2016-12-01 09:46:36 +01:00
f9fce87440 Removed radomization 2016-11-30 22:49:03 +01:00
3adf8cdcb7 Accelerated MRSC2 2016-11-30 21:20:36 +01:00
eb8f1757ab Accelerated MRSC2 2016-11-30 20:57:24 +01:00
e9b7135b83 Fixed: Bug in Davdison and Davidson_MRCC 2016-11-30 20:09:50 +01:00
f186827ee7 Tests can run for 10min 2016-11-30 19:46:59 +01:00
a444967089 Added -v to test 2016-11-30 19:23:14 +01:00
222497d6ed Fixed Travis 2016-11-30 18:53:13 +01:00
bc1e564f17 Fixed Travis 2016-11-30 18:07:14 +01:00
afcac055ca Merge branch 'develop' 2016-11-30 17:12:46 +01:00
184d145cf5 Merge branch 'master' of github.com:scemama/quantum_package 2016-11-30 17:12:24 +01:00
3ac00cc410 Merge branch 'master' into develop 2016-11-30 17:05:08 +01:00
d00c312361 Moved MRPT_Utils 2016-11-30 17:02:28 +01:00
13c1b5d47c Restored symmetrization 2016-11-30 11:32:40 +01:00
45183fdd8d Fixed mrcc_selected 2016-11-29 17:54:10 +01:00
Emmanuel Giner
a946fc615b Beginning to merge MRCC and MRPT 2016-11-29 16:48:24 +01:00
2dcb4eba0d Fixed Pseudo and dummy atoms 2016-11-29 16:43:36 +01:00
Emmanuel Giner
38ccfc0cf1 Trying do really fo sin free multiple excitations 2016-11-28 14:51:12 +01:00
Emmanuel Giner
8c6bb03a23 Fixed the perturbation with psi_ref instead of psi_det 2016-11-25 23:07:45 +01:00
Emmanuel Giner
67a37a145a Merge branch 'scemama-master' 2016-11-25 19:32:53 +01:00
Emmanuel Giner
2ef6699aaa minor change in loc_exchange_int 2016-11-25 19:32:12 +01:00
Emmanuel Giner
ed1c7eb6f4 minor modifs in printing 2016-11-25 19:23:09 +01:00
3aa10822b5 protect itermax 2016-11-23 22:27:10 +01:00
520bb45be8 Accelerated selection 2016-11-22 13:03:23 +01:00
c2a7d25615 FCI stops exactly at the required number of determinants 2016-11-22 12:55:42 +01:00
f326801e56 Fixed mrcepa0_general.irp.f 2016-11-21 23:31:28 +01:00
94d7aed238 Changed symmetrization of H_mrcc 2016-11-21 23:17:43 +01:00
c11dfed16b Improved convergence of multi-state 2016-11-21 21:42:28 +01:00
ae7e9361b9 Improved convergence of multi-state 2016-11-21 21:25:38 +01:00
Yann Garniron
aebc386a3e removed selection_single 2016-11-21 13:45:32 +01:00
f2fdcb379d Single state diagonalization in MRCC 2016-11-20 22:55:10 +01:00
7f9d19346e Fixed compilation 2016-11-20 22:46:10 +01:00
ebcbcd8d35 Merge branch 'master' of github.com:scemama/quantum_package 2016-11-20 22:45:11 +01:00
92c954143c Bug in MRSC2 2016-11-20 22:14:06 +01:00
fe11f2bace Improved state following 2016-11-19 00:39:02 +01:00
9a06b970de State following OK 2016-11-18 22:22:46 +01:00
1446bf9ace Cleaned Davidson 2016-11-18 22:08:08 +01:00
8c93d3b1a8 State following seems to work 2016-11-18 21:31:55 +01:00
38c6fc7bb8 Implemented dressed S2 matrix 2016-11-18 19:17:34 +01:00
5e3201cea9 Removed spin contaminants of Davidson 2016-11-18 15:06:33 +01:00
278c961c0f Converge MRCC to 1.e-6 2016-11-17 23:28:37 +01:00
Thomas Applencourt
16f43222f2 Update qp_convert_output_to_ezfio.py 2016-11-17 10:47:43 -06:00
Thomas Applencourt
2376fc2f2d Create a main for MRPT_Utils 2016-11-17 10:38:58 -06:00
Thomas Applencourt
2dc3eea92b Update qp_convert_output_to_ezfio.py 2016-11-17 10:32:36 -06:00
Emmanuel Giner
8a91b293bf now eigenfunction of S^2 2016-11-17 17:03:48 +01:00
Thomas Applencourt
1b5166cecc Merge pull request #176 from scemama/master
CAS_SD_ZMQ
2016-11-16 18:15:01 -06:00
816abadda8 Bug in random number 2016-11-16 22:08:43 +01:00
3407b6df85 Resized array energy 2016-11-16 21:28:10 +01:00
13f2c5d5a9 Removed state-following in MRCC 2016-11-16 20:37:13 +01:00
Emmanuel Giner
90042a19f4 Dressed matrix for pt2 works for one state 2016-11-16 16:38:57 +01:00
6c452bb63a Fixed selection slave 2016-11-16 15:18:24 +01:00
ba04ee0170 Added selection_cassd_slave 2016-11-16 14:52:12 +01:00
4ab7c939e9 Better load balancing in fci and cassd 2016-11-16 14:00:51 +01:00
9e88e7f0de Put davdison_sze_max in EZFIO 2016-11-16 13:43:59 +01:00
3c230b42fe Introduced davidson_diag_hjj_sjj_mmap 2016-11-16 10:17:37 +01:00
53b8ef203f Merge branch 'master' of github.com:scemama/quantum_package 2016-11-15 18:40:11 +01:00
508670f693 Corrected bug in multi-state MRCC 2016-11-15 18:39:44 +01:00
83ff5065b9 Corrected bug in CAS_SD 2016-11-15 17:40:14 +01:00
b13e351f59 Fixed MRCC 2016-11-15 11:35:15 +01:00
ee658adeb7 State following in MRCC 2016-11-15 11:24:58 +01:00
c366c201eb Corrected bug for multi-state MRCC 2016-11-15 10:32:57 +01:00
80d0a9420e Corrected some bugs in MRCC 2016-11-14 23:57:23 +01:00
9a9c5037bb Fixed tests 2016-11-14 20:43:42 +01:00
2b6a0b6c65 Added travis.cfg 2016-11-14 20:07:04 +01:00
2b86f75527 Fixed travis tests 2016-11-14 19:56:54 +01:00
40d5274dae logical comparisons with .eqv. 2016-11-14 19:33:17 +01:00
ecd9ffd48d Removed QP_TASK_DEBUG in tests 2016-11-14 19:19:00 +01:00
4bd6cdee23 Updated tests 2016-11-14 18:55:20 +01:00
5e99f335ba Forgot file 2016-11-14 17:58:21 +01:00
9dcc0ba7d9 Forgot file 2016-11-14 17:55:33 +01:00
576d4df3fb Forgot file 2016-11-14 17:49:22 +01:00
1de1e540fe Forgot file 2016-11-14 17:48:46 +01:00
5e1b077576 CAS_SD_ZMQ works with is_in_wavefunction 2016-11-14 17:41:30 +01:00
7f89938ff2 Merge branch 'feature/cassd' into develop 2016-11-14 15:51:09 +01:00
8ef4332406 Introduced CASSD ZMQ 2016-11-14 15:50:28 +01:00
23e5036718 Better parallelization of Davidson 2016-11-14 13:33:36 +01:00
b51cfbcfbe Forgot file 2016-11-11 23:42:59 +01:00
b97ca19a8c Made MRPT_Utils a core module 2016-11-11 23:12:48 +01:00
fe54cb2675 Introduced PT2 energy denomitator provider 2016-11-11 23:07:58 +01:00
b0497c6594 Updated FCI for S2 eig 2016-11-10 14:42:41 +01:00
b49fd6280d Moved threshold_perturbation_pt2 2016-11-10 14:24:54 +01:00
57632c6d87 Added lambda_type=2 2016-11-10 13:37:39 +01:00
76a0d69d3b Removed S2 in MRCC 2016-11-10 13:30:41 +01:00
12d3c31b48 Version with S2A in MRCC. Broken 2016-11-10 13:27:06 +01:00
5c56e066fc MRCC eigenfunction of S2 2016-11-09 22:00:44 +01:00
2a2e099bca Cleaned MRCC 2016-11-09 15:50:51 +01:00
2d1f40cae7 Better convergence of MRCC 2016-11-08 23:03:11 +01:00
TApplencourt
90418ec728 Working pseudo 2016-11-08 15:29:35 -06:00
TApplencourt
be6cef694c Add pseudo to qp_convert 2016-11-08 11:40:55 -06:00
9bfe41aa87 Merge branch 'master' of github.com:scemama/quantum_package 2016-11-08 17:04:26 +01:00
6ec786418a Merge branch 'master' of github.com:scemama/quantum_package 2016-11-08 17:04:12 +01:00
fd23ba1554 Merge branch 'master' of github.com:scemama/quantum_package 2016-11-08 16:59:41 +01:00
a1a2d88826 Removed ZMQ parallelization in Davidson 2016-11-08 16:59:29 +01:00
ee4e3eaa8e Fixed make_s2_eigenfunction 2016-11-08 12:46:47 +01:00
8649425188 Fixed make_s2_eigenfunction 2016-11-08 12:05:07 +01:00
7ac373c1b3 Fixed make_s2_eigenfunction 2016-11-08 11:07:17 +01:00
af2780860e Removed s2_eig -> Bug 2016-11-04 23:44:14 +01:00
4cd2976678 Fixed bug in occ_pattern 2016-11-04 23:17:38 +01:00
ea36e3aa28 Cleaned MRPT 2016-11-04 22:31:55 +01:00
Thomas Applencourt
f0c30cc7f2 Update qp_convert_qmcpack_to_ezfio.py 2016-11-04 16:00:47 -05:00
ab7735e3f3 Accelerated (7%) access to integrals in PT2 2016-11-04 19:15:45 +01:00
4aec6f2f00 Gained 10% by merging selection files 2016-11-04 18:39:36 +01:00
6f075d8c37 Repaired map_integrals 2016-11-04 18:08:20 +01:00
e8e35c8215 Corrected S2 bug in Davidson of MRCC 2016-11-04 18:03:32 +01:00
Emmanuel Giner
c9702efcad Merge pull request #3 from scemama/master
Merge with the amazing one
2016-11-04 17:41:10 +01:00
45f75131f6 Merge branch 'master' of github.com:scemama/quantum_package 2016-11-04 17:34:07 +01:00
225c1f607e Manu changes 2016-11-04 17:34:05 +01:00
6cea98112e Corrected bug with S2 in davidson 2016-11-04 17:31:39 +01:00
a5a34a02f1 Fixed get_ao_bielec_integral 2016-11-04 14:45:08 +01:00
09ead73dc7 Improvde Davdison in MRCC 2016-11-04 00:57:37 +01:00
a592143744 Working on mrpt 2016-11-03 12:05:19 +01:00
7769ea536c Merge branch 'master' of github.com:scemama/quantum_package 2016-11-03 00:31:27 +01:00
33e5b93866 Corrected bug for excited stated MRCC 2016-11-03 00:29:49 +01:00
e17e530ce1 Now compiles with gfortran 2016-11-02 23:55:19 +01:00
a3e2292b8e Merge with Dr. Giner 2016-11-02 21:46:12 +01:00
Emmanuel Giner
d13853691a conflicts minimized for merge 2016-11-02 17:39:39 +01:00
Emmanuel Giner
05e641de97 warning 2016-11-02 16:11:13 +01:00
Emmanuel Giner
124d918021 forgotten files 2016-11-02 16:01:01 +01:00
1a6caf66b5 Corrected print bug for excited states: 2016-11-02 12:12:36 +01:00
TApplencourt
25b360a409 Update documetation... 2016-11-01 17:07:55 -05:00
TApplencourt
b207c0ed45 Add .gitignore 2016-11-01 16:35:26 -05:00
TApplencourt
b377e442a6 Add mising readme 2016-11-01 16:20:26 -05:00
TApplencourt
e0666cfbd4 Add config for knl 2016-11-01 16:19:44 -05:00
Thomas Applencourt
4994582619 Update README.md 2016-10-31 16:09:52 -05:00
Thomas Applencourt
a3ed72d0d9 Update run_tests.sh
'Fix' #173
2016-10-31 15:33:41 -05:00
Thomas Applencourt
5702db28f6 Merge pull request #174 from scemama/master
Removed useless unbind
2016-10-31 15:22:49 -05:00
Thomas Applencourt
6ebfa85f0f Update run_tests.sh 2016-10-31 15:05:57 -05:00
Thomas Applencourt
83c517a8e0 Update run_tests.sh 2016-10-31 14:18:00 -05:00
Thomas Applencourt
707bd6fbbd Update run_tests.sh 2016-10-31 14:08:00 -05:00
203876a0d6 Removed useless unbind 2016-10-31 19:44:30 +01:00
Thomas Applencourt
a7466703ed Bats dirty correction 2016-10-31 12:52:05 -05:00
Thomas Applencourt
4e1ca181ce Merge pull request #172 from scemama/master
Version 1.0
2016-10-31 12:30:32 -05:00
76b6bfd6a7 Merge branch 'master' into develop 2016-10-28 22:49:06 +02:00
69de9d30ca Merge branch 'LCPQ-master' into develop 2016-10-28 22:48:51 +02:00
3946c710fe Accelerated mono-excitations (mipi miip) 2016-10-28 22:37:05 +02:00
156a3f551b Accelerated integral access 2016-10-28 22:06:25 +02:00
08ac74cc2d Fixed binding bug 2016-10-28 18:18:46 +02:00
afc4111e24 Fixed "Unable to bind socket" 2016-10-28 17:40:36 +02:00
8802d98849 wrong dimensions in s2_out 2016-10-27 13:49:29 +02:00
Yann Garniron
5b5e45e1ca Ndet sized arrays on stack in slater_rules 2016-10-26 14:56:37 +02:00
Yann Garniron
6df982f2d0 wrongly dimensioned s2_out in davidson_diag_hs2 2016-10-26 12:28:41 +02:00
4b525172bc Merge branch 'master' of github.com:scemama/quantum_package 2016-10-18 23:49:31 +02:00
1185d70be7 Removed all ipc between Fortran and OCaml 2016-10-18 23:45:44 +02:00
360d38a41d Format error in loc_cele 2016-10-18 23:10:04 +02:00
2af22cb068 Merge branch 'master' of github.com:scemama/quantum_package 2016-10-18 23:08:31 +02:00
43aa7a3de4 Merge branch 'master' of github.com:scemama/quantum_package 2016-10-18 23:07:17 +02:00
2f1c7c5ce9 Small changes in MRCC 2016-10-18 23:07:03 +02:00
32f9b1a773 Merge branch 'master' of github.com:scemama/quantum_package 2016-10-18 22:50:43 +02:00
4119577ae8 Minor changes 2016-10-18 22:20:46 +02:00
1fe1750f90 Removed residual in Davdison 2016-10-18 21:36:45 +02:00
973065319c Introduced QR in Davidson 2016-10-18 19:29:50 +02:00
62e8d1a0ac The qp_run queue now pops from the back 2016-10-18 13:38:45 +02:00
9daced9d3a Merge branch 'develop' 2016-10-18 09:23:10 +02:00
Anthony Scemama
4694c08979 Merge pull request #43 from garniron/master
Merge with Garniroy
2016-10-18 09:22:14 +02:00
85596d9e7a Queuing_system.ml pops from the back and adds to the front 2016-10-17 17:40:51 +02:00
Yann Garniron
1f4cd4c318 optimized calculation of inactive amplitudes 2016-10-17 14:40:09 +02:00
Yann Garniron
b780a6540a bugs in mrcepa0_general and mrcc_utils 2016-10-14 12:40:29 +02:00
d7b40e6d1f Removed core from queuing_system 2016-10-13 12:32:22 +02:00
Emmanuel Giner
bd91472407 selected integrals is ok 2016-10-12 21:29:15 +02:00
5f83602578 Introduced IPC for qp_run and sub sockets 2016-10-12 12:09:33 +02:00
e356e97e16 Introduced qp_run -slave 2016-10-12 11:26:21 +02:00
garniron
e1e896dab3 Merge pull request #18 from scemama/master
Improved parallel Davidson
2016-10-12 09:43:46 +02:00
c3a6b5ba6b Avoid extra calculation of S2 2016-10-11 23:42:05 +02:00
7906976c5a Fixed IRP bug 2016-10-11 23:00:31 +02:00
b4827421ee Merge branch 'master' of github.com:scemama/quantum_package 2016-10-11 22:46:40 +02:00
fa3ffdd696 Comments in SVD of MRCC 2016-10-11 22:46:12 +02:00
7fcb4008de Improved parallel davidson 2016-10-11 22:45:40 +02:00
f3a46c55c1 Fixed selection bug 2016-10-11 22:44:51 +02:00
Emmanuel Giner
82a29d5603 no vvv integrals is ok 2016-10-11 19:03:23 +02:00
9fe84ab137 Add read_wf to overwrite_with_cas 2016-10-11 09:44:28 +02:00
d848c76316 Merge branch 'master' of github.com:scemama/quantum_package 2016-10-10 17:20:52 +02:00
6e897584e9 Bug in integrals 2016-10-10 17:08:53 +02:00
764a46230f Merge 2016-10-10 17:02:26 +02:00
f11fe50ab6 Merge 2016-10-10 16:42:36 +02:00
3050eedc1f Comments 2016-10-10 16:38:06 +02:00
78b453eb73 Merge branch 'garniron-master' 2016-10-10 16:04:14 +02:00
cde6fd07e3 merged 2016-10-10 16:03:56 +02:00
c24c13a876 Fixed openmp private/public bug in MRCC 2016-10-10 14:48:49 +02:00
Yann Garniron
30eda7b248 removed OMP - double work 2016-10-10 14:45:58 +02:00
Yann Garniron
61f1e0814a better scheduling in davidson_process 2016-10-10 10:13:57 +02:00
f82137ca36 Fixed : Forgot argument in davidson function 2016-10-09 23:25:24 +02:00
4e829fd4b8 Corrected bug 2016-10-09 23:00:14 +02:00
617809538e Removed prints 2016-10-09 22:56:16 +02:00
126ae40305 Reduced memory 2016-10-09 22:51:40 +02:00
Yann Garniron
b167dcebef reduced synchronization in davidson_process 2016-10-09 15:03:56 +02:00
de4cf9e3e1 Removed OpenMP in davidson 2016-10-09 00:11:50 +02:00
256e2e6eae Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
	plugins/Full_CI_ZMQ/selection_slave.irp.f
2016-10-08 21:48:30 +02:00
bd9a93abc9 Selection only or selection+davidson helper 2016-10-08 21:44:47 +02:00
12407798c9 Merge branch 'garniron-master': Davidson OpenMP
Conflicts:
	src/Davidson/davidson_parallel.irp.f
	src/Davidson/u0Hu0.irp.f
2016-10-08 21:42:43 +02:00
Yann Garniron
874e6845f0 updated selection_slave 2016-10-08 19:35:30 +02:00
Yann Garniron
c3dd90e199 davidson locally reduces task results 2016-10-08 19:21:53 +02:00
Yann Garniron
e6b528fe03 openMP davidson slave 2016-10-08 00:39:55 +02:00
4ea46f2b58 Add Titanium image 2016-10-07 21:06:11 +02:00
497e3fff84 Updated travis.yml 2016-10-07 20:06:43 +02:00
51406760cd Updated travis.yml file 2016-10-07 19:55:09 +02:00
fc90d61d5e Fixed H_u_0_nstates N_st /= N_states_diag 2016-10-07 19:51:08 +02:00
2b5c93a58a Fixed tests 2016-10-07 19:45:25 +02:00
Yann Garniron
77015118d7 beta-beta now distributed in davidson 2016-10-07 14:14:26 +02:00
Yann Garniron
dbc7c3cb2c merged with scemama/master 2016-10-07 13:53:41 +02:00
a10c1f144b Allow fci_zmq to select 0 determinants for PT2 2016-10-07 12:27:30 +02:00
b75e7dd2c2 Fixed bug of dimensions in davidson 2016-10-07 12:22:43 +02:00
Yann Garniron
1b63438d68 selection_slave does parallel davidson - unstable on fast iterations 2016-10-07 09:57:14 +02:00
f7a2710f5c Corrected bug in transposed collector 2016-10-07 09:46:59 +02:00
693604d338 Improve parallel davidson 2016-10-07 00:42:03 +02:00
1de02c46e6 Merge branch 'master' of github.com:scemama/quantum_package 2016-10-06 17:39:23 +02:00
8c8a571399 Corrected bug in pseudo 2016-10-06 17:39:15 +02:00
c2ccbad730 Repaired broken tests 2016-10-06 17:00:20 +02:00
e7375d1b9a Increased task sizes 2016-10-06 16:39:34 +02:00
311df93d20 Corrected N_states N_states_diag i parallel davidson 2016-10-06 14:35:43 +02:00
e0e1b22a51 Merge branch 'master' of https://github.com/garniron/quantum_package
Conflicts:
	src/ZMQ/utils.irp.f
2016-10-06 12:50:21 +02:00
Yann Garniron
c5ad63ac0f bad flag -O0 in ifort.cfg 2016-10-06 11:07:39 +02:00
Yann Garniron
e2154fb892 corrected ZMQ bug - removed stack array 2016-10-06 10:54:40 +02:00
Yann Garniron
1afee06817 a davidson task is a range of blocks 2016-10-06 09:54:52 +02:00
16972acba6 Merge branch 'master' of github.com:scemama/quantum_package 2016-10-06 00:36:17 +02:00
2a53df423f Added qp_create_guess 2016-10-06 00:36:05 +02:00
Anthony Scemama
05440a60b7 Merge pull request #39 from garniron/master
Parallel Davidson
2016-10-05 19:30:14 +02:00
Yann Garniron
7cc21bc38d need to touch dav_size before filling dav_det for ifort 2016-10-05 11:27:35 +02:00
Yann Garniron
32e578c261 further microlisting splash_pq and spot_isinwf 2016-10-05 10:10:28 +02:00
e521ea9beb Merge branch 'master' of github.com:scemama/quantum_package 2016-10-05 09:09:16 +02:00
Yann Garniron
f46b9ebe87 optimized davidson_process 2016-10-04 15:29:53 +02:00
Yann Garniron
71c84f78f1 cleaning + microlisted splash_pq 2016-10-04 15:08:13 +02:00
Yann Garniron
b49085733a bug with fci_zmq with N_states > 1 2016-10-04 11:30:49 +02:00
Yann Garniron
ebc1707235 forgot to add davidson_slave 2016-10-04 10:05:15 +02:00
d8ac4af89d removed disconnect messages 2016-10-04 10:02:07 +02:00
Yann Garniron
77f34c67ad some cleaning 2016-10-04 09:52:41 +02:00
Yann Garniron
eaaf864f28 incorrect nproc in davidson 2016-10-03 14:48:43 +02:00
Yann Garniron
74ffa71dc6 fci_zmq with N_states > 1 2016-10-03 14:30:13 +02:00
Yann Garniron
521c37add9 davidson_slave sparse output 2016-10-03 14:02:26 +02:00
Yann Garniron
272482e8fa miniserver when needed - untested 2016-10-03 10:42:47 +02:00
2a0a5f8b6f Fixed assert:BANDON 2016-10-02 23:12:17 +02:00
7ef1cf6e67 Put ao_overlap back into ao_basis 2016-10-02 23:04:20 +02:00
7d320f213f Accelerated pseudo 2016-10-01 18:04:25 +02:00
ac7ae61016 Removed debug in pseudo 2016-10-01 17:24:08 +02:00
35509fb65f Added S2 davidson to MRCC 2016-09-30 22:29:22 +02:00
5ada238422 S2 is selected by Davidson 2016-09-30 21:38:01 +02:00
Yann Garniron
c431da3830 hobo_server - unstable 2016-09-30 18:33:46 +02:00
53306453c2 Corrected bugs in CASSD 2016-09-30 16:41:51 +02:00
b21cfe99c8 Merge branch 'master' of github.com:scemama/quantum_package 2016-09-30 15:35:10 +02:00
41e69c56e5 HF_bitmask in cas definition 2016-09-30 15:34:59 +02:00
Yann Garniron
02b48aabce shared memory davidson 2016-09-30 15:29:06 +02:00
cbdc8f68d7 Corrected diagonalize_CI 2016-09-30 15:12:17 +02:00
7219dda33b Corrected S2 in davidson 2016-09-29 22:34:53 +02:00
e3114aa566 Added dummy selection 2016-09-28 21:14:35 +02:00
0b769ccf32 EZFIO I/O for 1-e integrals 2016-09-28 20:27:59 +02:00
bca504aebd Minor changes 2016-09-28 00:20:26 +02:00
99bfb591e1 Forgot file 2016-09-27 16:28:27 +02:00
c5501ef1f9 Include S^2 inside davidson 2016-09-27 15:55:38 +02:00
9e5ec756b3 Fixed Context finalization error in OCaml 2016-09-27 10:31:08 +02:00
669e5cbd6f Put fast davidson in mrcc 2016-09-27 10:10:39 +02:00
80805e7abc N_det_generators <= N_det_selectors 2016-09-27 09:28:34 +02:00
4e7704a7ca Merge branch 'master' of github.com:scemama/quantum_package 2016-09-26 20:35:56 +02:00
72bff78dba Normalize in input of Davidson 2016-09-26 20:34:16 +02:00
a30a00bab9 Moved n_states_diag 2016-09-25 23:28:25 +02:00
4d31da34ff Accelerated davidson 2016-09-25 22:55:07 +02:00
8e47ce1a3c Gaussian vectors in Davidson 2016-09-25 22:23:36 +02:00
f75ce67a87 FIxed Davidson 2016-09-25 22:14:17 +02:00
7f60089223 Davidson is broken because N_states < N_states_diag 2016-09-24 02:21:27 +02:00
dc287d7fe2 Changed N_states 2016-09-24 02:05:54 +02:00
7851bfa8f3 Davidson slow but working 2016-09-23 19:12:15 +02:00
0d8bbad750 LAPACK in davidson 2016-09-23 17:37:15 +02:00
c8a5cf37cd Working on davidson 2016-09-23 16:16:48 +02:00
18ff53e063 Improved diagonalization 2016-09-23 14:23:03 +02:00
9c50e4de2e Optimized ninja 2016-09-23 10:01:26 +02:00
0112cf20f3 automatic make -C ocaml 2016-09-23 09:38:20 +02:00
8ca37e49cf Added tool to compute the overlap between wf 2016-09-22 23:15:21 +02:00
605e8743f9 Added missing file 2016-09-22 22:16:14 +02:00
1746a14717 Compiles with gfortran 2016-09-22 21:52:25 +02:00
402a16fbd4 moved psi_energy 2016-09-22 16:26:54 +02:00
2d8b3f75f3 Bug 2016-09-22 12:45:27 +02:00
a305140125 Merge branch 'LCPQ-master' 2016-09-22 12:29:26 +02:00
81bd99493b Merge branch 'master' of github.com:scemama/quantum_package 2016-09-22 12:19:56 +02:00
8a87b924f9 Merge branch 'LCPQ-master'
Conflicts:
	src/Integrals_Monoelec/pot_mo_ints.irp.f
2016-09-22 12:19:43 +02:00
98059e87f5 Extracting davidson from slater rules 2016-09-20 17:29:02 +02:00
Emmanuel Giner
50d1f364e0 Phase problem fixed 2016-09-20 12:04:48 +02:00
c99b0cb299 Missing empty lines at end of basis sets 2016-09-20 09:49:20 +02:00
Emmanuel Giner
376e4940db second order works for 2p 2016-09-19 18:06:34 +02:00
Emmanuel Giner
c6b7acbc4e definitive version for the second order of 1h2p and 2h1p 2016-09-19 13:38:37 +02:00
Emmanuel Giner
a73461035f second order ok for 2h1p 2016-09-18 20:53:28 +02:00
Emmanuel Giner
fbb1409b35 second order for 1h2p with mono excitations 2016-09-18 19:46:13 +02:00
7c2ed4214e Corrected S2 for MRCC 2016-09-18 00:33:19 +02:00
cc947afc89 Corrected PT2 for MRCC 2016-09-17 23:33:06 +02:00
bd9d322068 Accelerated Davidson in MRCC 2016-09-17 01:54:44 +02:00
342927be90 Rewrote s2 2016-09-17 00:13:04 +02:00
89be407d7e Accelerated s2 2016-09-16 23:00:13 +02:00
a583b54308 Accelerated Davidson for multiple states 2016-09-16 18:57:15 +02:00
77b5e99687 Corrected memory access in MRCC 2016-09-15 22:01:46 +02:00
Emmanuel Giner
c2e04c647c Interaction with Dyall Hamiltonian for the third order 2016-09-15 21:21:41 +02:00
Emmanuel Giner
8a94e0e972 working on second order corrections with multi parentage 2016-09-15 18:34:07 +02:00
9ddb60fd2e Removed diagonalize_s2 2016-09-15 16:11:34 +02:00
76f4087227 Print S2 in MRCC 2016-09-15 14:31:34 +02:00
243f46cbca Don't mix same spin symmetry with s2eig 2016-09-13 15:36:36 +02:00
df72e480ca MRCC convergence 2016-09-13 09:37:58 +02:00
3ef5c490ef Merge branch 'develop' 2016-09-11 22:46:16 +02:00
c7d339bb10 PT2 OK 2016-09-11 22:45:40 +02:00
fac640e39c Patched apply_hole for temporary recompilation 2016-09-11 22:42:05 +02:00
Emmanuel Giner
0ebfef5233 new way works for the 1h2p 2016-09-11 13:13:46 +02:00
Emmanuel Giner
8ad7a5c82f merging with new way 2016-09-10 17:00:34 +02:00
Emmanuel Giner
156cbbdb27 New way pt2 is ok for 2h1p 2016-09-10 16:51:09 +02:00
Emmanuel Giner
9a152ca037 Beginning new way for computing pt2 2016-09-10 12:32:33 +02:00
2094dbaef4 block config/ifort.cfg 2016-09-09 19:41:17 +02:00
e777381985 config/ifort.cfg 2016-09-09 19:39:28 +02:00
15157fa0c9 Merge branch 'develop' of github.com:scemama/quantum_package into develop 2016-09-09 19:38:45 +02:00
Anthony Scemama
5610a2f2c2 Merge pull request #37 from garniron/fci_integral
Fci integral
2016-09-09 19:38:31 +02:00
5e7d914f4d Added -q to qp_set_frozen_core 2016-09-09 19:31:30 +02:00
c510c04581 Bug in verification of Zmatrix corrected 2016-09-09 00:03:04 +02:00
84f8556d8d Reverted davidson 2016-09-08 22:42:16 +02:00
21a9b30d2d Added Zmatrix module 2016-09-08 22:40:58 +02:00
Yann Garniron
e78f316936 changed phasemask representation 2016-09-08 17:34:56 +02:00
Emmanuel Giner
9121d1a604 corrected bugs in fock for MRPT 2016-09-08 15:48:52 +02:00
Yann Garniron
90b84581b0 enforced electron pair ban 2016-09-08 15:22:09 +02:00
Emmanuel Giner
a6dced35ac strange things in MRPT 2016-09-08 12:28:02 +02:00
Yann Garniron
741b5deaba removed debug checks 2016-09-08 12:27:37 +02:00
Yann Garniron
2b35d4b863 working debug version 2016-09-08 10:12:28 +02:00
Emmanuel Giner
d5a76190ca Good Dyall Hamiltonian 2016-09-07 14:49:52 +02:00
Yann Garniron
418c096af7 Full_CI was missing from Full_CI_ZMQ children modules 2016-09-06 09:19:54 +02:00
Yann Garniron
497a6a0f29 removed prints 2016-09-05 17:18:01 +02:00
Yann Garniron
18084047e4 compiles - does not work 2016-09-05 17:16:09 +02:00
Emmanuel Giner
dbf894a99a mrpt new with multi state version 2016-09-01 17:43:33 +02:00
Yann Garniron
db3c8bb87b init - not working 2016-09-01 14:43:13 +02:00
Emmanuel Giner
6ebeae0a10 MRPT2 new with separated classes 2016-08-30 18:10:44 +02:00
Emmanuel Giner
8aebbd02cc New PT2 with dressed matrix is working on H2 2016-08-30 14:10:52 +02:00
Emmanuel Giner
3f11982d10 minor bug fixed in new mrpt2 2016-08-26 20:06:43 +02:00
Emmanuel Giner
35e4e5fde3 forgot the pt2_new.irp.f 2016-08-26 18:01:41 +02:00
Emmanuel Giner
0075d01bd9 New perturbation theory is working 2016-08-26 18:00:49 +02:00
Emmanuel Giner
78254c68c9 Formally finished to code the MRPT_Utils 2016-08-24 16:43:01 +02:00
732fa657f0 pseudo 2016-08-05 23:51:24 +02:00
0119fd9396 Multi-state 2016-08-05 23:42:54 +02:00
807c7b8ce6 Lambda-free MRCC now works 2016-08-05 17:53:20 +02:00
d89b82045c Added S^2 to MRCC 2016-08-04 15:17:01 +02:00
8b530a6db6 Added PT2 to FCI ZMQ 2016-08-04 15:15:14 +02:00
garniron
8fdea430a9 Merge pull request #17 from scemama/develop
Develop
2016-08-03 08:28:37 +02:00
c30ceed47d Merge branch 'develop' of github.com:scemama/quantum_package into develop 2016-08-03 00:19:37 +02:00
ff2dcf069e Multiple generators per task 2016-08-03 00:18:53 +02:00
a6fa9ddd88 Accelerated queue 2016-08-02 17:44:41 +02:00
76f2953a02 Select doubles before singles in zmq 2016-08-02 17:23:39 +02:00
cfaf2e14e0 Added rho in MRCC-nolambda 2016-08-02 14:03:34 +02:00
33f5f44fe5 Refactoring MRCC 2016-08-02 13:45:17 +02:00
eb15a392be No more davidson on clients 2016-08-01 23:08:22 +02:00
2dd38c0bdb Corrected linger bug 2016-08-01 20:31:23 +02:00
36a6bd01c6 Removed prints 2016-08-01 20:03:46 +02:00
eaee625df4 Almost working 2016-08-01 17:34:36 +02:00
Yann Garniron
3bd401513d Bugs 2016-08-01 17:15:03 +02:00
Yann Garniron
8da0509c5e Massively parallel selection 2016-08-01 16:05:40 +02:00
garniron
b3df66cd89 Merge pull request #16 from scemama/develop
Develop
2016-07-29 10:50:02 +02:00
42a5b96b0d Added Energy to qp_run 2016-07-28 18:53:24 +02:00
Yann Garniron
09cd6ddd26 unresolved conflict 2016-07-27 16:10:02 +02:00
Yann Garniron
e2e28fb301 merge with scemama/develop 2016-07-27 16:06:44 +02:00
Yann Garniron
f89041a445 integral driven d1 2016-07-27 14:50:31 +02:00
f1d5782aef Little optimizations 2016-07-27 14:05:51 +02:00
e681b7c37d task server with pub socket 2016-07-26 18:29:52 +02:00
91e412c783 Optim pseudos 2016-07-25 21:00:27 +02:00
Yann Garniron
993517cef0 simple N^4 integral map - integral driven d0 2016-07-25 17:12:26 +02:00
Yann Garniron
a117ac1a6b ready for integral driven version - dirty copypastas 2016-07-25 14:10:28 +02:00
Yann Garniron
98ecbb8a25 Merge branch 'my-temporary-work' into fci_zmq 2016-07-21 15:31:38 +02:00
Yann Garniron
03958d15a4 experimental - reversed past and futur 2016-07-21 15:28:22 +02:00
Yann Garniron
f0bb2fe8fb reversed past and futur 2016-07-21 14:29:38 +02:00
Yann Garniron
418190168e forgot to add selection_types.f90 2016-07-21 13:30:10 +02:00
Yann Garniron
8f30f0d4e0 pt2 2016-07-21 13:24:25 +02:00
Yann Garniron
7ff61ed5aa faster create_microlist_double 2016-07-19 15:17:44 +02:00
Yann Garniron
bf1248eb86 working - no pt2 2016-07-19 15:00:20 +02:00
Yann Garniron
59ace2439e in progress - define number of determinants to add 2016-07-19 10:15:26 +02:00
c9d6f89aa8 Change in MRCC_utils 2016-07-18 16:22:42 +02:00
Emmanuel Giner
a0d5869054 Modifs of fobo-scf 2016-07-16 16:09:50 +02:00
6a35e89755 Merge branch 'master' of github.com:scemama/quantum_package 2016-07-15 15:31:23 +02:00
6492f613a1 Removed debug 2016-07-15 15:31:16 +02:00
Yann Garniron
6f63767823 in progress - iterations 2016-07-13 18:12:25 +02:00
Yann Garniron
32e911cea8 union microlist 2016-07-13 13:17:26 +02:00
Yann Garniron
ece06c79ae actually working except for ZMQ... 2016-07-13 11:32:31 +02:00
d49776cad7 Travis did not compile 2016-07-13 09:06:06 +02:00
4c436783ce Better Davidson parallelization 2016-07-13 01:12:05 +02:00
0c30dc29d3 Corrected norm in MRCC 2016-07-13 01:10:36 +02:00
Yann Garniron
1dff7b5426 working except for ZMQ 2016-07-12 14:29:17 +02:00
Yann Garniron
59cf09ad65 init 2016-07-11 12:36:58 +02:00
862883cbde Merge branch 'garniron-master' into develop 2016-07-07 13:31:29 +02:00
dd441417e8 Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master
Conflicts:
	config/ifort.cfg
	data/pseudo/tn_df
	plugins/MRCC_Utils/H_apply.irp.f
	src/Determinants/H_apply_zmq.template.f
	src/Determinants/davidson.irp.f
	src/Utils/LinearAlgebra.irp.f
2016-07-07 13:30:58 +02:00
dccd92d351 Minilist 2016-07-07 12:48:07 +02:00
Yann Garniron
ee257c3d6f merge with LCPQ 2016-07-06 16:15:47 +02:00
Yann Garniron
1bc8bb0a06 added lambda_type 2016-07-06 15:53:16 +02:00
Yann Garniron
6481083bc3 N_states > 1 2016-07-06 15:43:21 +02:00
e09386b43a Merge branch 'master' into develop 2016-07-06 11:31:04 +02:00
4b56ae9a3f Merge branch 'LCPQ-master' 2016-07-06 11:30:47 +02:00
f3d60d9a4c Merge branch 'master' into develop 2016-07-06 11:29:50 +02:00
Yann Garniron
e319cb7f1d ref-dependent amplitudes 2016-07-06 11:28:52 +02:00
8e02fe0497 Selection criterion fixed in var_pt2_ratio 2016-07-05 14:03:03 +02:00
1aeaa392bb Added Trouiller-Martins Ag and Au pseudos 2016-07-05 13:49:59 +02:00
1157e22fab Periodic table up to Xe 2016-07-04 18:25:22 +02:00
025911df0b Optimized parallelism of AO ints 2016-06-23 12:16:09 +02:00
c707f3fee0 Misplaced deallocate 2016-06-20 17:39:55 +02:00
2d0c39edc9 Avoid NaN 2016-06-20 17:09:39 +02:00
69f857b690 missing end subroutine 2016-06-20 16:21:13 +02:00
Yann Garniron
df83a33cac renormalize x_new 2016-06-20 15:02:47 +02:00
Yann Garniron
c7f96406b3 bug in dIj - unsorted index 2016-06-20 14:09:40 +02:00
Yann Garniron
0e18a2790b parallel AtA*X 2016-06-20 10:52:54 +02:00
5a4453b74e Accelerated pot_mo_ints.irp.f 2016-06-17 12:42:59 +02:00
27571fc087 Forgot files 2016-06-16 12:52:39 +02:00
ff391db161 mmap seems OK 2016-06-16 12:47:08 +02:00
Yann Garniron
d55b0a0b5e lambda using matrix products 2016-06-16 11:58:59 +02:00
7c523340a2 Merge branch 'master' into develop 2016-06-16 00:14:14 +02:00
149c69b161 Bug in diagonalize CI 2016-06-16 00:14:02 +02:00
ac40124ac6 Move mmap.f90 2016-06-15 14:23:19 +02:00
Yann Garniron
79cbe7b7f1 slow but working experimental lambda 2016-06-15 10:07:00 +02:00
Yann Garniron
8be7b96633 experimental lambda mrcc 2016-06-14 15:26:50 +02:00
Yann Garniron
5db286b027 experimental lambda 2016-06-14 14:37:46 +02:00
39366f7ec1 mmap works for integrals 2016-06-14 13:59:05 +02:00
Yann Garniron
9b23430872 reactivated microlists 2016-06-14 09:22:32 +02:00
20ad57e8c6 Merge branch 'master' into develop 2016-06-13 10:29:49 +02:00
6dbbd976cf Dressed dmc 2016-06-13 10:29:47 +02:00
fae75d92cb Merge branch 'master' into develop 2016-06-06 10:57:56 +02:00
eb827f1f5d Merge branch 'develop' of github.com:scemama/quantum_package into develop 2016-06-06 10:57:49 +02:00
ab67babe36 Upgraded ZMQ 2016-06-06 10:51:57 +02:00
f6369660bd Removed lck 2016-06-06 10:36:23 +02:00
249325b911 OMP PARALLEL BUG 2016-06-06 10:25:19 +02:00
85dfee525b OMP PARALLEL BUG 2016-06-06 10:15:59 +02:00
ac3f5f9893 Updated to zeromq 4.1.4 2016-06-06 10:12:20 +02:00
Yann GARNIRON
d296285946 changes in lambda 2016-06-03 16:45:11 +02:00
Yann Garniron
acc8a8bb7e dirty - corrected mrcepa/mrcc final PT2 2016-06-02 12:47:35 +02:00
Yann GARNIRON
42dc213725 corrected mrcc for lage systems 2016-05-27 14:48:27 +02:00
Yann GARNIRON
39618c4300 corrected mrsc2 for large systems 2016-05-26 13:52:48 +02:00
Yann Garniron
c7c3e9d64b corrected OMP 2016-05-20 12:28:20 +02:00
Yann Garniron
f8ece7d40b added OMP - excitations as integer2 2016-05-20 11:27:39 +02:00
Yann Garniron
33bd506328 working mrcc 2016-05-20 09:44:22 +02:00
Yann Garniron
55138005a0 mrcc 2nd version - not working 2016-05-13 19:28:50 +02:00
Yann Garniron
a19543f6c7 alpha = triple-quadruple 2016-05-04 18:23:05 +02:00
Yann Garniron
d019657001 extra thread for collector 2016-05-04 17:30:55 +02:00
Yann Garniron
682d2b8f1e fixed phases - no more isInCassd 2016-05-03 17:55:41 +02:00
garniron
6682cfad2d Merge pull request #13 from scemama/master
merge with scemama
2016-05-03 13:11:11 +02:00
Yann Garniron
f7b4a19adf better isInCassd 2016-05-03 11:34:03 +02:00
Yann Garniron
23780fb7a9 forgot file 2016-04-29 16:28:12 +02:00
Yann Garniron
174b5d006e optimized 2016-04-29 16:23:20 +02:00
Yann Garniron
eddc87531e zmq mrsc2 - bad granularity 2016-04-28 09:55:07 +02:00
Yann Garniron
39f7631abc working mrsc2 2016-04-26 17:27:21 +02:00
Emmanuel Giner
e50cfeee02 Integration for DFT seems to be ok, but need to improve the angular part 2016-04-21 23:59:50 +02:00
Emmanuel Giner
83f77b61c8 Two body dm implemented 2016-04-18 20:49:49 +02:00
Emmanuel Giner
e432c470a1 begin DFT in qp 2016-04-17 23:30:04 +02:00
Emmanuel Giner
74f465be90 two bod is ok 2016-04-17 22:25:25 +02:00
Yann Garniron
07077cf883 faster mrsc2 2016-04-15 15:16:46 +02:00
Yann Garniron
7538187cf5 faster mrcepa0 2016-04-15 09:16:31 +02:00
Yann Garniron
65cdad8f18 dirty - noiter version 2016-04-11 17:43:02 +02:00
Yann Garniron
35d75d36a3 bug in delta_cas 2016-04-10 12:32:11 +02:00
Yann Garniron
2774af5bbd experimental - OLD_LAMBDA and NO_MONO_DRESSING 2016-04-08 13:25:55 +02:00
Yann Garniron
f2fef4a6dc added pt2 to mrsc2/mrcepa0 2016-04-07 17:54:13 +02:00
Yann Garniron
4298ab6ab0 bug in lambda_mrcc 2016-04-07 11:13:14 +02:00
garniron
690dfb5bb6 Merge pull request #12 from scemama/master
merge with scemama
2016-04-05 11:23:12 +02:00
Emmanuel Giner
80cf1472ca added the two body dm alpha beta 2016-04-04 17:28:49 +02:00
Yann Garniron
a843dae541 fixed openmp + support for N_int and N_states > 1 2016-04-04 15:51:32 +02:00
Yann Garniron
cdb87937c8 added missing files 2016-04-01 23:31:48 +02:00
Yann Garniron
340b89b754 removed test leftover in mrsc2 2016-04-01 14:29:06 +02:00
Yann Garniron
48cb3b3ddc different binaries for mrcepa0/mrsc2/mrsc2sub + corrected reversed index in mrcc_utils 2016-04-01 12:00:03 +02:00
Yann Garniron
993a034f07 Merge branch 'master' into mrcepa0 2016-03-31 17:16:58 +02:00
garniron
e955ef02e1 Merge pull request #11 from scemama/master
merge with scemama
2016-03-31 17:12:38 +02:00
Yann Garniron
306a86d33b Merge branch 'master' into mrcepa0
Conflicts:
	ocaml/.gitignore
	ocaml/qp_edit.ml
	plugins/MRCC_Utils/mrcc_utils.irp.f
2016-03-31 11:57:19 +02:00
Yann Garniron
cda419d0f7 added missing files 2016-03-11 20:26:50 +01:00
Yann Garniron
7f583946c2 experimental mrcepa0/mrsc2 2016-03-11 19:35:57 +01:00
Yann Garniron
f65aae9538 init mrcepa0 2016-03-04 16:52:46 +01:00
873 changed files with 64987 additions and 14544 deletions

1
.gitignore vendored
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@ -1,4 +1,5 @@
quantum_package.rc
config/ifort.cfg
quantum_package_static.tar.gz
build.ninja
.ninja_log

View File

@ -4,16 +4,21 @@
# - sudo apt-get install gfortran liblapack-dev gcc
# - sudo apt-get install graphviz
os: linux
dist: trusty
sudo: false
compiler: gfortran
addons:
apt:
packages:
- zlib1g-dev
- libgmp3-dev
- gfortran
- gcc
- liblapack-dev
# - liblapack-dev
# - libblas-dev
- graphviz
cache:
@ -25,8 +30,9 @@ python:
- "2.6"
script:
- ./configure --production ./config/gfortran.cfg
- source ./quantum_package.rc ; qp_module.py install Full_CI Hartree_Fock CAS_SD MRCC_CASSD All_singles
- ./configure ./config/travis.cfg
- source ./quantum_package.rc ; qp_module.py install Full_CI Full_CI_ZMQ Hartree_Fock CAS_SD_ZMQ mrcepa0 All_singles
- source ./quantum_package.rc ; cd ~ ; install_lapack.sh ; cd $QP_ROOT
- source ./quantum_package.rc ; ninja
- source ./quantum_package.rc ; cd ocaml ; make ; cd -
- source ./quantum_package.rc ; cd tests ; ./run_tests.sh #-v
- source ./quantum_package.rc ; cd tests ; ./run_tests.sh -v

View File

@ -1,3 +1,11 @@
## IMPORTANT
This repository is version 1 of QP. **This version is not supported any more**.
Version 2 is available here : https://github.com/QuantumPackage/qp2
----------------------------------
![QP](https://raw.githubusercontent.com/LCPQ/quantum_package/master/data/qp.png)
[![Build Status](https://travis-ci.org/LCPQ/quantum_package.svg?branch=master)](https://travis-ci.org/LCPQ/quantum_package)
[![Gitter](https://badges.gitter.im/Join%20Chat.svg)](https://gitter.im/LCPQ/quantum_package?utm_source=badge&utm_medium=badge&utm_campaign=pr-badge&utm_content=badge)
@ -5,7 +13,7 @@
Set of quantum chemistry programs and libraries.
(under GNU GENERAL PUBLIC LICENSE v2)
For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki>), or below for the installation instructions.
For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki), or below for the installation instructions.
@ -24,7 +32,7 @@ Demo
* Python >= 2.6
* GNU make
* Bash
* Blast/Lapack
* Blas/Lapack
* unzip
* g++ (For ninja)
@ -32,27 +40,21 @@ Demo
### 1) Configure
$ ./configure <config_file> (--production | --development)
$ ./configure <config_file>
For example you can type `./configure config/gfortran.cfg --production`
For example you can type `./configure config/gfortran.cfg`
This command has two purposes :
- Download and install all the requirements.
Installing OCaml and the Core library may take some time (up to 20min on an old machine).
- Create the file which contains all the dependencies for the binaries.
It's not a Makefile, but a Ninja file (so don't type `make` is hopeless, type `ninja` instead)
It's not a Makefile, but a Ninja file (so don't type `make` it's hopeless, type `ninja` instead)
####Compilation Flags (`<config_file>`)
#### Compilation Flags (`<config_file>`)
`<config_file>` is the path to the file which contains all the compilation flags (optimization flags, Lapack libary, etc). There are two example configure files in ``$QP_ROOT/config`` : ``ifort.cfg`` and ``gfortran.cfg``. You can copy these files to create a new file adapted to your architecture.
#### What utilization of the code will you do?
* If you only want the binaries (for production workflow) use the flag
`--production`. It compiles faster.
* Else if you are a developer and you want to be able to compile specific modules use: `--development`. It will create the `build.ninja` in each module.
### 2) Load environment variables
source quantum_package.rc
@ -75,24 +77,16 @@ Usage:
### 3) Compiling the Fortran
Just type `ninja` if you are in `$QP_ROOT` (or `ninja -f $QP_ROOT/build.ninja` elsewhere). The compilation will take approximately 3 min.
If you have set the `--developement` flag you can go in any module directory and run `ninja` to build only this particular module. You can type `ninja all` in a module to compile all the submodules.
### 4) Compiling the OCaml
make -C ocaml
Just type `ninja` if you are in `$QP_ROOT`. The compilation will take approximately 3 min.
### 5) Testing if all is ok
cd tests ; bats bats/qp.bats
cd tests ; ./run_tests.sh
# Note on EZFIO.cfg
##Format specification :
## Format specification:
```
Required:
@ -119,7 +113,7 @@ Optional:
(by default is <module_lower>)
```
##Example of EZFIO.cfg:
## Example of EZFIO.cfg:
```
[thresh_SCF]
@ -135,20 +129,24 @@ doc: Calculated HF energy
interface: ezfio
```
#FAQ
# FAQ
### My hartree-Fock segfault !
A old version of Lapack have a bug. Just relax your convergence criterium
### Error: ezfio_* is already defined.
#### Why ?
You have two or more ezfio configuration files for the same variable. Check files in `$QP_ROOT/install/EZFIO/config/`
You have two or more ezfio configuration files for the same variable. Check files in `$QP_ROOT/install/EZFIO/config/` and the all the `EZFIO.cfg`.
#### Fix
- rm $QP_ROOT/install/EZFIO/config/*
- ninja
### Error: Seg Fault (139)
```
@ -160,7 +158,10 @@ Program exited with code 139.
It's caused when we call the DGEMM routine of LAPACK.
##### Fix
#### Fix
Set `ulimit -s unlimited`, before runing `qp_run`. It seem to fix the problem.
Set `ulimit -s unlimited`, before runing `qp_run`. It seems to fix the problem.
#### Error: f77zmq not symbol found
In the Makefile of the f77zmq, you should NOT use ar but `libtool -static`

6
bin/qp_gaspi_run Executable file
View File

@ -0,0 +1,6 @@
#!/bin/bash
QP_ROOT=$( cd $(dirname "${BASH_SOURCE}")/.. ; pwd -P )
source $HOME/.bashrc
source $QP_ROOT/quantum_package.rc
exec $QP_ROOT/ocaml/qp_run $@

View File

@ -11,7 +11,7 @@
#
[COMMON]
FC : gfortran -ffree-line-length-none -I .
LAPACK_LIB : -llapack -lblas
LAPACK_LIB : -lblas -llapack
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32

View File

@ -10,7 +10,7 @@
#
#
[COMMON]
FC : gfortran -ffree-line-length-none -I . -mavx
FC : gfortran -ffree-line-length-none -I . -mavx -g
LAPACK_LIB : -llapack -lblas
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32

View File

@ -10,10 +10,10 @@
#
#
[COMMON]
FC : gfortran -g -ffree-line-length-none -I . -static-libgcc
LAPACK_LIB : -llapack -lblas
FC : gfortran -g -ffree-line-length-none -I .
LAPACK_LIB : -lblas -llapack
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --assert --align=32
IRPF90_FLAGS : --ninja --align=32 --assert
# Global options
################
@ -51,7 +51,7 @@ FCFLAGS : -Ofast
# -g : Extra debugging information
#
[DEBUG]
FCFLAGS : -g -pedantic -msse4.2
FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
# OpenMP flags
#################

62
config/gfortran_mpi.cfg Normal file
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@ -0,0 +1,62 @@
# Common flags
##############
#
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
# -I . : Include the curent directory (Mandatory)
#
# --ninja : Allow the utilisation of ninja. (Mandatory)
# --align=32 : Align all provided arrays on a 32-byte boundary
#
#
[COMMON]
FC : mpif90 -ffree-line-length-none -I . -g
LAPACK_LIB : -lblas -llapack
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DMPI
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 1 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
# It also enables optimizations that are not valid
# for all standard-compliant programs. It turns on
# -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays.
[OPT]
FCFLAGS : -Ofast -msse4.2
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -Ofast -msse4.2
# Debugging flags
#################
#
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
#
[DEBUG]
FCFLAGS : -fcheck=all -g
# OpenMP flags
#################
#
[OPENMP]
FC : -fopenmp
IRPF90_FLAGS : --openmp

View File

@ -32,13 +32,13 @@ OPENMP : 1 ; Append OpenMP flags
#
[OPT]
FC : -traceback
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g -traceback
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
# Profiling flags
#################
#
[PROFILE]
FC : -p -g -traceback
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# Debugging flags
@ -52,8 +52,7 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE2 -C
IRPF90_FLAGS : --openmp
FCFLAGS : -xSSE2 -C -fpe0
# OpenMP flags
#################

62
config/ifort_mpi.cfg Normal file
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@ -0,0 +1,62 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : mpiifort
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DMPI
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 1 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FCFLAGS : -xAVX -O2 -ip -ftz -g -traceback
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -xSSE2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE2 -C -fpe0
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

62
config/sse4_avx2.cfg Normal file
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@ -0,0 +1,62 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 1 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FCFLAGS : -axSSE4.2,AVX,CORE-AVX2 -O2 -ip -ftz -g -traceback
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -xSSE2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE2 -C -fpe0
# OpenMP flags
#################
#
[OPENMP]
FC : -openmp
IRPF90_FLAGS : --openmp

62
config/travis.cfg Normal file
View File

@ -0,0 +1,62 @@
# Common flags
##############
#
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
# -I . : Include the curent directory (Mandatory)
#
# --ninja : Allow the utilisation of ninja. (Mandatory)
# --align=32 : Align all provided arrays on a 32-byte boundary
#
#
[COMMON]
FC : gfortran -ffree-line-length-none -I . -g
LAPACK_LIB : -llapack -lrefblas -ltmglib
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 1 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
# It also enables optimizations that are not valid
# for all standard-compliant programs. It turns on
# -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays.
[OPT]
FCFLAGS : -Ofast -march=native
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -Ofast
# Debugging flags
#################
#
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
#
[DEBUG]
FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
# OpenMP flags
#################
#
[OPENMP]
FC : -fopenmp
IRPF90_FLAGS : --openmp

94
configure vendored
View File

@ -1,8 +1,8 @@
#!/usr/bin/env python
#!/usr/bin/env python2
# -*- coding: utf-8 -*-
"""configure
Usage: configure <config_file> (--production | --development)
Usage: configure <config_file>
Options:
@ -10,18 +10,10 @@ Options:
config_file A config file with all the information for compiling.
Example config_files are given in config/
--production You can only compile **all** the modules with this flag,
but it will compile lighting fast.
--development this will create a build.ninja for each directory which
contains a binary. In a second step you may compile them
individually if you like.
Examples:
./configure config/gfortran.cfg --production
./configure config/ifort.cfg --development
./configure config/gfortran.cfg
./configure config/ifort.cfg
"""
@ -34,10 +26,7 @@ import sys
from os.path import join
if not any(i in ["--production", "--development"] for i in sys.argv):
sys.argv += ["--development"]
if len(sys.argv) != 3:
if len(sys.argv) != 2:
print __doc__
sys.exit()
@ -54,12 +43,13 @@ except KeyError:
QP_ROOT_BIN = join(QP_ROOT, "bin")
QP_ROOT_LIB = join(QP_ROOT, "lib")
QP_ROOT_LIB64 = join(QP_ROOT, "lib64")
QP_ROOT_INSTALL = join(QP_ROOT, "install")
os.environ["PATH"] = os.environ["PATH"] + ":" + QP_ROOT_BIN
d_dependency = {
"ocaml": ["m4", "curl", "zlib", "patch", "gcc", "zeromq"],
"ocaml": ["m4", "curl", "zlib", "patch", "gcc", "zeromq", "gmp"],
"m4": ["make"],
"curl": ["make"],
"zlib": ["gcc", "make"],
@ -71,13 +61,14 @@ d_dependency = {
"emsl": ["python"],
"gcc": [],
"g++": [],
"zeromq" : [ "g++" ],
"f77zmq" : [ "zeromq", "python" ],
"zeromq" : [ "g++", "make" ],
"f77zmq" : [ "zeromq", "python", "make" ],
"python": [],
"ninja": ["g++", "python"],
"make": [],
"p_graphviz": ["python"],
"bats": []
"bats": [],
"gmp" : ["make", "g++"]
}
from collections import namedtuple
@ -85,10 +76,15 @@ from collections import namedtuple
Info = namedtuple("Info", ["url", "description", "default_path"])
path_github = {"head": "http://github.com", "tail": "archive/master.tar.gz"}
def path_gitlab(user,project,branch):
"""For example,
https://gitlab.com/scemama/resultsFile/-/archive/master/resultsFile-master.tar.gz
"""
return "http://gitlab.com/%(user)s/%(project)s/-/archive/%(branch)s/%(project)s-%(branch)s.tar.gz"%locals()
ocaml = Info(
url='http://raw.github.com/ocaml/opam/master/shell/opam_installer.sh',
description=' Ocaml, Opam and the Core library (it will take some time roughly 20min)',
description=' OCaml, Opam and the Core library (it will take some time roughly 20min)',
default_path=join(QP_ROOT_BIN, "opam"))
m4 = Info(
@ -102,7 +98,7 @@ curl = Info(
default_path=join(QP_ROOT_BIN, "curl"))
zlib = Info(
url='http://zlib.net/zlib-1.2.8.tar.gz',
url='http://www.zlib.net/zlib-1.2.11.tar.gz',
description=' zlib',
default_path=join(QP_ROOT_LIB, "libz.a"))
@ -122,7 +118,7 @@ docopt = Info(
default_path=join(QP_ROOT_INSTALL, "docopt"))
resultsFile = Info(
url='{head}/LCPQ/resultsFile/{tail}'.format(**path_github),
url=path_gitlab("scemama","resultsFile","master"),
description=' resultsFile',
default_path=join(QP_ROOT_INSTALL, "resultsFile"))
@ -137,20 +133,24 @@ emsl = Info(
default_path=join(QP_ROOT_INSTALL, "emsl"))
ezfio = Info(
url='{head}/LCPQ/EZFIO/{tail}'.format(**path_github),
url='https://gitlab.com/scemama/EZFIO/-/archive/v1.3.5/EZFIO-v1.3.5.tar.gz',
description=' EZFIO',
default_path=join(QP_ROOT_INSTALL, "EZFIO"))
zeromq = Info(
url='https://github.com/zeromq/zeromq4-1/releases/download/v4.1.4/zeromq-4.1.4.tar.gz',
url='https://github.com/zeromq/zeromq4-1/releases/download/v4.1.5/zeromq-4.1.5.tar.gz',
description=' ZeroMQ',
default_path=join(QP_ROOT_LIB, "libzmq.a"))
gmp= Info(
url='ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2',
description=' The GNU Multiple Precision Arithmetic Library',
default_path=join(QP_ROOT_LIB, "libgmp.a"))
f77zmq = Info(
url='{head}/zeromq/f77_zmq/{tail}'.format(**path_github),
description=' F77-ZeroMQ',
default_path=join(QP_ROOT_LIB, "libf77zmq.a") )
# join(QP_ROOT, "src", "ZMQ", "f77zmq.h") )
p_graphviz = Info(
url='https://github.com/xflr6/graphviz/archive/master.tar.gz',
@ -166,7 +166,7 @@ d_info = dict()
for m in ["ocaml", "m4", "curl", "zlib", "patch", "irpf90", "docopt",
"resultsFile", "ninja", "emsl", "ezfio", "p_graphviz",
"zeromq", "f77zmq","bats"]:
"zeromq", "f77zmq", "bats", "gmp"]:
exec ("d_info['{0}']={0}".format(m))
@ -487,20 +487,38 @@ def create_ninja_and_rc(l_installed):
l_rc = [
'export QP_ROOT={0}'.format(QP_ROOT),
'#export QP_NIC=ib0 # Choose the correct network inuterface',
'export QP_EZFIO={0}'.format(path_ezfio.replace(QP_ROOT,"${QP_ROOT}")),
'export QP_PYTHON={0}'.format(":".join(l_python)), "",
'export IRPF90={0}'.format(path_irpf90.replace(QP_ROOT,"${QP_ROOT}")),
'export NINJA={0}'.format(path_ninja.replace(QP_ROOT,"${QP_ROOT}")),
'export PYTHONPATH="${QP_EZFIO}/Python":"${QP_PYTHON}":"${PYTHONPATH}"',
'export PATH="${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml:"${PATH}"',
'export LD_LIBRARY_PATH="${QP_ROOT}"/lib:"${LD_LIBRARY_PATH}"',
'export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"', "",
'source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh', "",
'source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true',
""
'function qp_prepend_export () {',
' #Prepend path $2:${!1}. Add the semicolon only if ${!1} is defined',
' eval "value_1=\"\${$1}\""',
' echo ${value_1:+${value_1}:}${2}',
'}',
'export PYTHONPATH=$(qp_prepend_export "PYTHONPATH" "${QP_EZFIO}/Python":"${QP_PYTHON}")',
'export PATH=$(qp_prepend_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml)',
'export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)',
'export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)',
'export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)',
'',
'if [[ $SHELL == "bash" ]] ; then',
' source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh',
'fi',
'',
'# Choose the correct network interface',
'# export QP_NIC=ib0',
'# export QP_NIC=eth0',
''
]
qp_opam_root = os.getenv('OPAMROOT')
if not qp_opam_root:
qp_opam_root = '${HOME}/.opam'
l_rc.append('export QP_OPAM={0}'.format(qp_opam_root))
l_rc.append('source ${QP_OPAM}/opam-init/init.sh > /dev/null 2> /dev/null || true')
l_rc.append('')
path = join(QP_ROOT, "quantum_package.rc")
with open(path, "w+") as f:
f.write("\n".join(l_rc))
@ -518,15 +536,16 @@ def create_ninja_and_rc(l_installed):
qp_create_ninja = os.path.join(QP_ROOT, "scripts", "compilation",
"qp_create_ninja.py")
l = [qp_create_ninja, "create"] + sys.argv[1:]
l = [qp_create_ninja, "create", "--development"] + sys.argv[1:]
try:
with open('/dev/null', 'w') as dnull:
subprocess.check_call(" ".join(l), shell=True,stderr=dnull)
subprocess.check_call(" ".join(l), shell=True, stderr=dnull)
except:
print "[ FAIL ]"
print "Check the validity of the config file provided ({0})".format(sys.argv[1])
print "Exit..."
raise
sys.exit(1)
else:
@ -543,7 +562,6 @@ def recommendation():
print ""
print "Finally :"
print " ninja"
print " make -C ocaml"
print ""
print "You can install more plugin with the qp_module.py install command"
print "PS : For more info on compiling the code, read the README.md"

10
data/Symmetry/C1 Normal file
View File

@ -0,0 +1,10 @@
Group C1
n 1
Irred Operation
1 A E
Table
1
1 1.00000

20
data/Symmetry/C10 Normal file
View File

@ -0,0 +1,20 @@
Group C10
n 6
Irred Operation
1 A E
2 B C10
3 E1 C5
4 E2 C10^3
5 E3 C5^2
6 E4 C2
Table
1 2 3 4 5 6
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000
3 2.00000 1.61800 0.61800 -0.61800 -1.61800 -2.00000
4 2.00000 0.61800 -1.61800 -1.61800 0.61800 2.00000
5 2.00000 -0.61800 -1.61800 1.61800 0.61800 -2.00000
6 2.00000 -1.61800 0.61800 0.61800 -1.61800 2.00000

32
data/Symmetry/C10h Normal file
View File

@ -0,0 +1,32 @@
Group C10h
n 12
Irred Operation
1 Ag E
2 Bg C10
3 E1g C5
4 E2g C10^3
5 E3g C5^2
6 E4g C2
7 Au i
8 Bu S10
9 E1u S5
10 E2u S10^3
11 E3u S5^2
12 E4u sh
Table
1 2 3 4 5 6 7 8 9 10 11 12
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000 -1.00000 1.00000 -1.00000 -1.00000
3 2.00000 1.61800 0.61800 -0.61800 -1.61800 -2.00000 2.00000 -1.61800 -0.61800 0.61800 1.61800 -2.00000
4 2.00000 0.61800 -1.61800 -1.61800 0.61800 2.00000 2.00000 0.61800 -1.61800 -1.61800 0.61800 2.00000
5 2.00000 -0.61800 -1.61800 1.61800 0.61800 -2.00000 2.00000 0.61800 1.61800 -1.61800 -0.61800 -2.00000
6 2.00000 -1.61800 0.61800 0.61800 -1.61800 2.00000 2.00000 -1.61800 0.61800 0.61800 -1.61800 2.00000
7 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000
8 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 -1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000
9 2.00000 1.61800 0.61800 -0.61800 -1.61800 -2.00000 -2.00000 1.61800 0.61800 -0.61800 -1.61800 2.00000
10 2.00000 0.61800 -1.61800 -1.61800 0.61800 2.00000 -2.00000 -0.61800 1.61800 1.61800 -0.61800 -2.00000
11 2.00000 -0.61800 -1.61800 1.61800 0.61800 -2.00000 -2.00000 -0.61800 -1.61800 1.61800 0.61800 2.00000
12 2.00000 -1.61800 0.61800 0.61800 -1.61800 2.00000 -2.00000 1.61800 -0.61800 -0.61800 1.61800 -2.00000

24
data/Symmetry/C10v Normal file
View File

@ -0,0 +1,24 @@
Group C10v
n 8
Irred Operation
1 A1 E
2 A2 C10
3 B1 C5
4 B2 C10^3
5 E1 C5^2
6 E2 C2
7 E3 sv
8 E4 sd
Table
1 2 3 4 5 6 7 8
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000
3 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000
4 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 -1.00000 1.00000
5 2.00000 1.61800 0.61800 -0.61800 -1.61800 -2.00000 0.00000 0.00000
6 2.00000 0.61800 -1.61800 -1.61800 0.61800 2.00000 0.00000 0.00000
7 2.00000 -0.61800 -1.61800 1.61800 0.61800 -2.00000 0.00000 0.00000
8 2.00000 -1.61800 0.61800 0.61800 -1.61800 2.00000 0.00000 0.00000

20
data/Symmetry/C11 Normal file
View File

@ -0,0 +1,20 @@
Group C11
n 6
Irred Operation
1 A E
2 E1 C11
3 E2 C11^2
4 E3 C11^3
5 E4 C11^4
6 E5 C11^5
Table
1 2 3 4 5 6
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 2.00000 1.68250 0.83080 -0.28460 -1.30970 -1.91890
3 2.00000 0.83080 -1.30970 -1.91890 -0.28460 1.68250
4 2.00000 -0.28460 -1.91890 0.83080 1.68250 -1.30970
5 2.00000 -1.30970 -0.28460 1.68250 -1.91890 0.83080
6 2.00000 -1.91890 1.68250 -1.30970 0.83080 -0.28460

32
data/Symmetry/C11h Normal file
View File

@ -0,0 +1,32 @@
Group C11h
n 12
Irred Operation
1 A' E
2 A" C11
3 E1' C11^2
4 E1" C11^3
5 E2' C11^4
6 E2" C11^5
7 E3' sh
8 E3" S11
9 E4' S11^3
10 E4" S11^5
11 E5' S11^7
12 E5" S11^9
Table
1 2 3 4 5 6 7 8 9 10 11 12
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000
3 2.00000 1.68250 0.83080 -0.28460 -1.30970 -1.91890 2.00000 1.68250 -0.28460 -1.91890 -1.30970 0.83080
4 2.00000 1.68250 0.83080 -0.28460 -1.30970 -1.91890 -2.00000 -1.68250 0.28460 1.91890 1.30970 -0.83080
5 2.00000 0.83080 -1.30970 -1.91890 -0.28460 1.68250 2.00000 0.83080 -1.91890 1.68250 -0.28460 -1.30970
6 2.00000 0.83080 -1.30970 -1.91890 -0.28460 1.68250 -2.00000 -0.83080 1.91890 -1.68250 0.28460 1.30970
7 2.00000 -0.28460 -1.91890 0.83080 1.68250 -1.30970 2.00000 -0.28460 0.83080 -1.30970 1.68250 -1.91890
8 2.00000 -0.28460 -1.91890 0.83080 1.68250 -1.30970 -2.00000 0.28460 -0.83080 1.30970 -1.68250 1.91890
9 2.00000 -1.30970 -0.28460 1.68250 -1.91890 0.83080 2.00000 -1.30970 1.68250 0.83080 -1.91890 -0.28460
10 2.00000 -1.30970 -0.28460 1.68250 -1.91890 0.83080 -2.00000 1.30970 -1.68250 -0.83080 1.91890 0.28460
11 2.00000 -1.91890 1.68250 -1.30970 0.83080 -0.28460 2.00000 -1.91890 -1.30970 -0.28460 0.83080 1.68250
12 2.00000 -1.91890 1.68250 -1.30970 0.83080 -0.28460 -2.00000 1.91890 1.30970 0.28460 -0.83080 -1.68250

22
data/Symmetry/C11v Normal file
View File

@ -0,0 +1,22 @@
Group C11v
n 7
Irred Operation
1 A1 E
2 A2 C11
3 E1 C11^2
4 E2 C11^3
5 E3 C11^4
6 E4 C11^5
7 E5 sv
Table
1 2 3 4 5 6 7
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000
3 2.00000 1.68250 0.83080 -0.28460 -1.30970 -1.91890 0.00000
4 2.00000 0.83080 -1.30970 -1.91890 -0.28460 1.68250 0.00000
5 2.00000 -0.28460 -1.91890 0.83080 1.68250 -1.30970 0.00000
6 2.00000 -1.30970 -0.28460 1.68250 -1.91890 0.83080 0.00000
7 2.00000 -1.91890 1.68250 -1.30970 0.83080 -0.28460 0.00000

22
data/Symmetry/C12 Normal file
View File

@ -0,0 +1,22 @@
Group C12
n 7
Irred Operation
1 A E
2 B C12
3 E1 C6
4 E2 C4
5 E3 C3
6 E4 C12^5
7 E5 C2
Table
1 2 3 4 5 6 7
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000
3 2.00000 1.73200 1.00000 0.00000 -1.00000 -1.73200 -2.00000
4 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000
5 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000
6 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000
7 2.00000 -1.73200 1.00000 0.00000 -1.00000 1.73200 -2.00000

36
data/Symmetry/C12h Normal file
View File

@ -0,0 +1,36 @@
Group C12h
n 14
Irred Operation
1 Ag E
2 Bg C12
3 E1g C6
4 E2g C4
5 E3g C3
6 E4g C12^5
7 E5g C2
8 Au i
9 Bu S12
10 E1u S6
11 E2u S4
12 E3u S3
13 E4u S12^5
14 E5u sh
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000
3 2.00000 1.73200 1.00000 0.00000 -1.00000 -1.73200 -2.00000 2.00000 -1.73200 -1.00000 0.00000 1.00000 1.73200 -2.00000
4 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000
5 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 -2.00000
6 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000
7 2.00000 -1.73200 1.00000 0.00000 -1.00000 1.73200 -2.00000 2.00000 1.73200 -1.00000 0.00000 1.00000 -1.73200 -2.00000
8 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000
9 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000
10 2.00000 1.73200 1.00000 0.00000 -1.00000 -1.73200 -2.00000 -2.00000 1.73200 1.00000 0.00000 -1.00000 -1.73200 2.00000
11 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 -2.00000 -1.00000 1.00000 2.00000 1.00000 -1.00000 -2.00000
12 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 -2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 2.00000
13 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -2.00000 1.00000 1.00000 -2.00000 1.00000 1.00000 -2.00000
14 2.00000 -1.73200 1.00000 0.00000 -1.00000 1.73200 -2.00000 -2.00000 -1.73200 1.00000 0.00000 -1.00000 1.73200 2.00000

26
data/Symmetry/C12v Normal file
View File

@ -0,0 +1,26 @@
Group C12v
n 9
Irred Operation
1 A1 E
2 A2 C12
3 B1 C6
4 B2 C4
5 E1 C3
6 E2 C12^5
7 E3 C2
8 E4 sv
9 E5 sd
Table
1 2 3 4 5 6 7 8 9
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000
3 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000 -1.00000
4 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000
5 2.00000 1.73200 1.00000 0.00000 -1.00000 -1.73200 -2.00000 0.00000 0.00000
6 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 0.00000 0.00000
7 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 0.00000
8 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 0.00000 0.00000
9 2.00000 -1.73200 1.00000 0.00000 -1.00000 1.73200 -2.00000 0.00000 0.00000

22
data/Symmetry/C13 Normal file
View File

@ -0,0 +1,22 @@
Group C13
n 7
Irred Operation
1 A E
2 E1 C13
3 E2 C13^2
4 E3 C13^3
5 E4 C13^4
6 E5 C13^5
7 E6 C13^6
Table
1 2 3 4 5 6 7
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 2.00000 1.77090 1.13610 0.24100 -0.70920 -1.49700 -1.94180
3 2.00000 1.13610 -0.70920 -1.94180 -1.49700 0.24100 1.77090
4 2.00000 0.24100 -1.94180 -0.70920 1.77090 1.13610 -1.49700
5 2.00000 -0.70920 -1.49700 1.77090 0.24100 -1.94180 1.13610
6 2.00000 -1.49700 0.24100 1.13610 -1.94180 1.77090 -0.70920
7 2.00000 -1.94180 1.77090 -1.49700 1.13610 -0.70920 0.24100

36
data/Symmetry/C13h Normal file
View File

@ -0,0 +1,36 @@
Group C13h
n 14
Irred Operation
1 A' E
2 A" C13
3 E1' C13^2
4 E1" C13^3
5 E2' C13^4
6 E2" C13^5
7 E3' C13^6
8 E3" sh
9 E4' S13
10 E4" S13^3
11 E5' S13^5
12 E5" S13^7
13 E6' S13^9
14 E6" S13^11
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000
3 2.00000 1.77091 1.13613 0.24107 -0.70921 -1.49702 -1.94188 2.00000 1.77091 0.24107 -1.49702 -1.94188 -0.70921 1.13613
4 2.00000 1.77091 1.13613 0.24107 -0.70921 -1.49702 -1.94188 -2.00000 -1.77091 -0.24107 1.49702 1.94188 0.70921 -1.13613
5 2.00000 1.13613 -0.70921 -1.94188 -1.49702 0.24107 1.77091 2.00000 1.13613 -1.94188 0.24107 1.77091 -1.49702 -0.70921
6 2.00000 1.13613 -0.70921 -1.94188 -1.49702 0.24107 1.77091 -2.00000 -1.13613 1.94188 -0.24107 -1.77091 1.49702 0.70921
7 2.00000 0.24107 -1.94188 -0.70921 1.77091 1.13613 -1.49702 2.00000 0.24107 -0.70921 1.13613 -1.49702 1.77091 -1.94188
8 2.00000 0.24107 -1.94188 -0.70921 1.77091 1.13613 -1.49702 -2.00000 -0.24107 0.70921 -1.13613 1.49702 -1.77091 1.94188
9 2.00000 -0.70921 -1.49702 1.77091 0.24107 -1.94188 1.13613 2.00000 -0.70921 1.77091 -1.94188 1.13613 0.24107 -1.49702
10 2.00000 -0.70921 -1.49702 1.77091 0.24107 -1.94188 1.13613 -2.00000 0.70921 -1.77091 1.94188 -1.13613 -0.24107 1.49702
11 2.00000 -1.49702 0.24107 1.13613 -1.94188 1.77091 -0.70921 2.00000 -1.49702 1.13613 1.77091 -0.70921 -1.94188 0.24107
12 2.00000 -1.49702 0.24107 1.13613 -1.94188 1.77091 -0.70921 -2.00000 1.49702 -1.13613 -1.77091 0.70921 1.94188 -0.24107
13 2.00000 -1.94188 1.77091 -1.49702 1.13613 -0.70921 0.24107 2.00000 -1.94188 -1.49702 -0.70921 0.24107 1.13613 1.77091
14 2.00000 -1.94188 1.77091 -1.49702 1.13613 -0.70921 0.24107 -2.00000 1.94188 1.49702 0.70921 -0.24107 -1.13613 -1.77091

24
data/Symmetry/C13v Normal file
View File

@ -0,0 +1,24 @@
Group C13v
n 8
Irred Operation
1 A1 E
2 A2 C13
3 E1 C13^2
4 E2 C13^3
5 E3 C13^4
6 E4 C13^5
7 E5 C13^6
8 E6 sv
Table
1 2 3 4 5 6 7 8
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000
3 2.00000 1.77090 1.13610 0.24100 -0.70920 -1.49700 -1.94180 0.00000
4 2.00000 1.13610 -0.70920 -1.94180 -1.49700 0.24100 1.77090 0.00000
5 2.00000 0.24100 -1.94180 -0.70920 1.77090 1.13610 -1.49700 0.00000
6 2.00000 -0.70920 -1.49700 1.77090 0.24100 -1.94180 1.13610 0.00000
7 2.00000 -1.49700 0.24100 1.13610 -1.94180 1.77090 -0.70920 0.00000
8 2.00000 -1.94180 1.77090 -1.49700 1.13610 -0.70920 0.24100 0.00000

24
data/Symmetry/C14 Normal file
View File

@ -0,0 +1,24 @@
Group C14
n 8
Irred Operation
1 A E
2 B C14
3 E1 C7
4 E2 C14^3
5 E3 C7^2
6 E4 C14^5
7 E5 C7^3
8 E6 C2
Table
1 2 3 4 5 6 7 8
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000
3 2.00000 1.80190 1.24690 0.44500 -0.44500 -1.24690 -1.80190 -2.00000
4 2.00000 1.24690 -0.44500 -1.80190 -1.80190 -0.44500 1.24690 2.00000
5 2.00000 0.44500 -1.80190 -1.24690 1.24690 1.80190 -0.44500 -2.00000
6 2.00000 -0.44500 -1.80190 1.24690 1.24690 -1.80190 -0.44500 2.00000
7 2.00000 -1.24690 -0.44500 1.80190 -1.80190 0.44500 1.24690 -2.00000
8 2.00000 -1.80190 1.24690 -0.44500 -0.44500 1.24690 -1.80190 2.00000

40
data/Symmetry/C14h Normal file
View File

@ -0,0 +1,40 @@
Group C14h
n 16
Irred Operation
1 Ag E
2 Bg C14
3 E1g C7
4 E2g C14^3
5 E3g C7^2
6 E4g C14^5
7 E5g C7^3
8 E6g C2
9 Au i
10 Bu S14
11 E1u S7
12 E2u S14^3
13 E3u S7^2
14 E4u S14^5
15 E5u S7^3
16 E6u sh
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 -1.00000
3 2.00000 1.80190 1.24690 0.44500 -0.44500 -1.24690 -1.80190 -2.00000 2.00000 -1.80190 -1.24690 -0.44500 0.44500 1.24690 1.80190 -2.00000
4 2.00000 1.24690 -0.44500 -1.80190 -1.80190 -0.44500 1.24690 2.00000 2.00000 1.24690 -0.44500 -1.80190 -1.80190 -0.44500 1.24690 2.00000
5 2.00000 0.44500 -1.80190 -1.24690 1.24690 1.80190 -0.44500 -2.00000 2.00000 -0.44500 1.80190 1.24690 -1.24690 -1.80190 0.44500 -2.00000
6 2.00000 -0.44500 -1.80190 1.24690 1.24690 -1.80190 -0.44500 2.00000 2.00000 -0.44500 -1.80190 1.24690 1.24690 -1.80190 -0.44500 2.00000
7 2.00000 -1.24690 -0.44500 1.80190 -1.80190 0.44500 1.24690 -2.00000 2.00000 1.24690 0.44500 -1.80190 1.80190 -0.44500 -1.24690 -2.00000
8 2.00000 -1.80190 1.24690 -0.44500 -0.44500 1.24690 -1.80190 2.00000 2.00000 -1.80190 1.24690 -0.44500 -0.44500 1.24690 -1.80190 2.00000
9 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000
10 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 -1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000
11 2.00000 1.80190 1.24690 0.44500 -0.44500 -1.24690 -1.80190 -2.00000 -2.00000 1.80190 1.24690 0.44500 -0.44500 -1.24690 -1.80190 2.00000
12 2.00000 1.24690 -0.44500 -1.80190 -1.80190 -0.44500 1.24690 2.00000 -2.00000 -1.24690 0.44500 1.80190 1.80190 0.44500 -1.24690 -2.00000
13 2.00000 0.44500 -1.80190 -1.24690 1.24690 1.80190 -0.44500 -2.00000 -2.00000 0.44500 -1.80190 -1.24690 1.24690 1.80190 -0.44500 2.00000
14 2.00000 -0.44500 -1.80190 1.24690 1.24690 -1.80190 -0.44500 2.00000 -2.00000 0.44500 1.80190 -1.24690 -1.24690 1.80190 0.44500 -2.00000
15 2.00000 -1.24690 -0.44500 1.80190 -1.80190 0.44500 1.24690 -2.00000 -2.00000 -1.24690 -0.44500 1.80190 -1.80190 0.44500 1.24690 2.00000
16 2.00000 -1.80190 1.24690 -0.44500 -0.44500 1.24690 -1.80190 2.00000 -2.00000 1.80190 -1.24690 0.44500 0.44500 -1.24690 1.80190 -2.00000

28
data/Symmetry/C14v Normal file
View File

@ -0,0 +1,28 @@
Group C14v
n 10
Irred Operation
1 A1 E
2 A2 C14
3 B1 C7
4 B2 C14^3
5 E1 C7^2
6 E2 C14^5
7 E3 C7^3
8 E4 C2
9 E5 sv
10 E6 sd
Table
1 2 3 4 5 6 7 8 9 10
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000
3 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000
4 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 -1.00000 1.00000
5 2.00000 1.80190 1.24690 0.44500 -0.44500 -1.24690 -1.80190 -2.00000 0.00000 0.00000
6 2.00000 1.24690 -0.44500 -1.80190 -1.80190 -0.44500 1.24690 2.00000 0.00000 0.00000
7 2.00000 0.44500 -1.80190 -1.24690 1.24690 1.80190 -0.44500 -2.00000 0.00000 0.00000
8 2.00000 -0.44500 -1.80190 1.24690 1.24690 -1.80190 -0.44500 2.00000 0.00000 0.00000
9 2.00000 -1.24690 -0.44500 1.80190 -1.80190 0.44500 1.24690 -2.00000 0.00000 0.00000
10 2.00000 -1.80190 1.24690 -0.44500 -0.44500 1.24690 -1.80190 2.00000 0.00000 0.00000

24
data/Symmetry/C15 Normal file
View File

@ -0,0 +1,24 @@
Group C15
n 8
Irred Operation
1 A E
2 E1 C15
3 E2 C15^2
4 E3 C5
5 E4 C15^4
6 E5 C3
7 E6 C5^2
8 E7 C15^7
Table
1 2 3 4 5 6 7 8
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 2.00000 1.82700 1.33820 0.61800 -0.20900 -1.00000 -1.61800 -1.95630
3 2.00000 1.33820 -0.20900 -1.61800 -1.95630 -1.00000 0.61800 1.82700
4 2.00000 0.61800 -1.61800 -1.61800 0.61800 2.00000 0.61800 -1.61800
5 2.00000 -0.20900 -1.95630 0.61800 1.82700 -1.00000 -1.61800 1.33820
6 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000
7 2.00000 -1.61800 0.61800 0.61800 -1.61800 2.00000 -1.61800 0.61800
8 2.00000 -1.95630 1.82700 -1.61800 1.33820 -1.00000 0.61800 -0.20900

40
data/Symmetry/C15h Normal file
View File

@ -0,0 +1,40 @@
Group C15h
n 16
Irred Operation
1 A' E
2 A" C15
3 E1' C15^2
4 E1" C5
5 E2' C15^4
6 E2" C3
7 E3' C5^2
8 E3" C15^7
9 E4' sh
10 E4" S15
11 E5' S5
12 E5" S3
13 E6' S15^7
14 E6" S5^3
15 E7' S15^11
16 E7" S15^13
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000
3 2.00000 1.82709 1.33826 0.61803 -0.20906 -1.00000 -1.61803 -1.95630 2.00000 1.82709 0.61803 -1.00000 -1.95630 -1.61803 -0.20906 1.33826
4 2.00000 1.82709 1.33826 0.61803 -0.20906 -1.00000 -1.61803 -1.95630 -2.00000 -1.82709 -0.61803 1.00000 1.95630 1.61803 0.20906 -1.33826
5 2.00000 1.33826 -0.20906 -1.61803 -1.95630 -1.00000 0.61803 1.82709 2.00000 1.33826 -1.61803 -1.00000 1.82709 0.61803 -1.95630 -0.20906
6 2.00000 1.33826 -0.20906 -1.61803 -1.95630 -1.00000 0.61803 1.82709 -2.00000 -1.33826 1.61803 1.00000 -1.82709 -0.61803 1.95630 0.20906
7 2.00000 0.61803 -1.61803 -1.61803 0.61803 2.00000 0.61803 -1.61803 2.00000 0.61803 -1.61803 2.00000 -1.61803 0.61803 0.61803 -1.61803
8 2.00000 0.61803 -1.61803 -1.61803 0.61803 2.00000 0.61803 -1.61803 -2.00000 -0.61803 1.61803 -2.00000 1.61803 -0.61803 -0.61803 1.61803
9 2.00000 -0.20906 -1.95630 0.61803 1.82709 -1.00000 -1.61803 1.33826 2.00000 -0.20906 0.61803 -1.00000 1.33826 -1.61803 1.82709 -1.95630
10 2.00000 -0.20906 -1.95630 0.61803 1.82709 -1.00000 -1.61803 1.33826 -2.00000 0.20906 -0.61803 1.00000 -1.33826 1.61803 -1.82709 1.95630
11 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 2.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000
12 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -2.00000 1.00000 -2.00000 1.00000 1.00000 -2.00000 1.00000 1.00000
13 2.00000 -1.61803 0.61803 0.61803 -1.61803 2.00000 -1.61803 0.61803 2.00000 -1.61803 0.61803 2.00000 0.61803 -1.61803 -1.61803 0.61803
14 2.00000 -1.61803 0.61803 0.61803 -1.61803 2.00000 -1.61803 0.61803 -2.00000 1.61803 -0.61803 -2.00000 -0.61803 1.61803 1.61803 -0.61803
15 2.00000 -1.95630 1.82709 -1.61803 1.33826 -1.00000 0.61803 -0.20906 2.00000 -1.95630 -1.61803 -1.00000 -0.20906 0.61803 1.33826 1.82709
16 2.00000 -1.95630 1.82709 -1.61803 1.33826 -1.00000 0.61803 -0.20906 -2.00000 1.95630 1.61803 1.00000 0.20906 -0.61803 -1.33826 -1.82709

26
data/Symmetry/C15v Normal file
View File

@ -0,0 +1,26 @@
Group C15v
n 9
Irred Operation
1 A1 E
2 A2 C15
3 E1 C15^2
4 E2 C5
5 E3 C15^4
6 E4 C3
7 E5 C5^2
8 E6 C15^7
9 E7 sv
Table
1 2 3 4 5 6 7 8 9
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000
3 2.00000 1.82700 1.33820 0.61800 -0.20900 -1.00000 -1.61800 -1.95630 0.00000
4 2.00000 1.33820 -0.20900 -1.61800 -1.95630 -1.00000 0.61800 1.82700 0.00000
5 2.00000 0.61800 -1.61800 -1.61800 0.61800 2.00000 0.61800 -1.61800 0.00000
6 2.00000 -0.20900 -1.95630 0.61800 1.82700 -1.00000 -1.61800 1.33820 0.00000
7 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 0.00000
8 2.00000 -1.61800 0.61800 0.61800 -1.61800 2.00000 -1.61800 0.61800 0.00000
9 2.00000 -1.95630 1.82700 -1.61800 1.33820 -1.00000 0.61800 -0.20900 0.00000

26
data/Symmetry/C16 Normal file
View File

@ -0,0 +1,26 @@
Group C16
n 9
Irred Operation
1 A E
2 B C16
3 E1 C8
4 E2 C16^3
5 E3 C4
6 E4 C16^5
7 E5 C8^3
8 E6 C16^7
9 E7 C2
Table
1 2 3 4 5 6 7 8 9
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000
3 2.00000 1.84770 1.41420 0.76530 0.00000 -0.76530 -1.41420 -1.84770 -2.00000
4 2.00000 1.41420 0.00000 -1.41420 -2.00000 -1.41420 0.00000 1.41420 2.00000
5 2.00000 0.76530 -1.41420 -1.84770 0.00000 1.84770 1.41420 -0.76530 -2.00000
6 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000
7 2.00000 -0.76530 -1.41420 1.84770 0.00000 -1.84770 1.41420 0.76530 -2.00000
8 2.00000 -1.41420 0.00000 1.41420 -2.00000 1.41420 0.00000 -1.41420 2.00000
9 2.00000 -1.84770 1.41420 -0.76530 0.00000 0.76530 -1.41420 1.84770 -2.00000

44
data/Symmetry/C16h Normal file
View File

@ -0,0 +1,44 @@
Group C16h
n 18
Irred Operation
1 Ag E
2 Bg C16
3 E1g C8
4 E2g C16^3
5 E3g C4
6 E4g C16^5
7 E5g C8^3
8 E6g C16^7
9 E7g C2
10 Au i
11 Bu S16
12 E1u S8
13 E2u S16^3
14 E3u S4
15 E4u S16^5
16 E5u S8^3
17 E6u S16^7
18 E7u sh
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000
3 2.00000 1.84770 1.41420 0.76530 0.00000 -0.76530 -1.41420 -1.84770 -2.00000 2.00000 -1.84770 -1.41420 -0.76530 0.00000 0.76530 1.41420 1.84770 -2.00000
4 2.00000 1.41420 0.00000 -1.41420 -2.00000 -1.41420 0.00000 1.41420 2.00000 2.00000 1.41420 0.00000 -1.41420 -2.00000 -1.41420 0.00000 1.41420 2.00000
5 2.00000 0.76530 -1.41420 -1.84770 0.00000 1.84770 1.41420 -0.76530 -2.00000 2.00000 -0.76530 1.41420 1.84770 0.00000 -1.84770 -1.41420 0.76530 -2.00000
6 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000
7 2.00000 -0.76530 -1.41420 1.84770 0.00000 -1.84770 1.41420 0.76530 -2.00000 2.00000 0.76530 1.41420 -1.84770 0.00000 1.84770 -1.41420 -0.76530 -2.00000
8 2.00000 -1.41420 0.00000 1.41420 -2.00000 1.41420 0.00000 -1.41420 2.00000 2.00000 -1.41420 0.00000 1.41420 -2.00000 1.41420 0.00000 -1.41420 2.00000
9 2.00000 -1.84770 1.41420 -0.76530 0.00000 0.76530 -1.41420 1.84770 -2.00000 2.00000 1.84770 -1.41420 0.76530 0.00000 -0.76530 1.41420 -1.84770 -2.00000
10 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000
11 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000
12 2.00000 1.84770 1.41420 0.76530 0.00000 -0.76530 -1.41420 -1.84770 -2.00000 -2.00000 1.84770 1.41420 0.76530 0.00000 -0.76530 -1.41420 -1.84770 2.00000
13 2.00000 1.41420 0.00000 -1.41420 -2.00000 -1.41420 0.00000 1.41420 2.00000 -2.00000 -1.41420 0.00000 1.41420 2.00000 1.41420 0.00000 -1.41420 -2.00000
14 2.00000 0.76530 -1.41420 -1.84770 0.00000 1.84770 1.41420 -0.76530 -2.00000 -2.00000 0.76530 -1.41420 -1.84770 0.00000 1.84770 1.41420 -0.76530 2.00000
15 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000
16 2.00000 -0.76530 -1.41420 1.84770 0.00000 -1.84770 1.41420 0.76530 -2.00000 -2.00000 -0.76530 -1.41420 1.84770 0.00000 -1.84770 1.41420 0.76530 2.00000
17 2.00000 -1.41420 0.00000 1.41420 -2.00000 1.41420 0.00000 -1.41420 2.00000 -2.00000 1.41420 0.00000 -1.41420 2.00000 -1.41420 0.00000 1.41420 -2.00000
18 2.00000 -1.84770 1.41420 -0.76530 0.00000 0.76530 -1.41420 1.84770 -2.00000 -2.00000 -1.84770 1.41420 -0.76530 0.00000 0.76530 -1.41420 1.84770 2.00000

30
data/Symmetry/C16v Normal file
View File

@ -0,0 +1,30 @@
Group C16v
n 11
Irred Operation
1 A1 E
2 A2 C16
3 B1 C8
4 B2 C16^3
5 E1 C4
6 E2 C16^5
7 E3 C8^3
8 E4 C16^7
9 E5 C2
10 E6 sv
11 E7 sd
Table
1 2 3 4 5 6 7 8 9 10 11
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000
3 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000 -1.00000
4 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000
5 2.00000 1.84770 1.41420 0.76530 0.00000 -0.76530 -1.41420 -1.84770 -2.00000 0.00000 0.00000
6 2.00000 1.41420 0.00000 -1.41420 -2.00000 -1.41420 0.00000 1.41420 2.00000 0.00000 0.00000
7 2.00000 0.76530 -1.41420 -1.84770 0.00000 1.84770 1.41420 -0.76530 -2.00000 0.00000 0.00000
8 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 0.00000
9 2.00000 -0.76530 -1.41420 1.84770 0.00000 -1.84770 1.41420 0.76530 -2.00000 0.00000 0.00000
10 2.00000 -1.41420 0.00000 1.41420 -2.00000 1.41420 0.00000 -1.41420 2.00000 0.00000 0.00000
11 2.00000 -1.84770 1.41420 -0.76530 0.00000 0.76530 -1.41420 1.84770 -2.00000 0.00000 0.00000

26
data/Symmetry/C17 Normal file
View File

@ -0,0 +1,26 @@
Group C17
n 9
Irred Operation
1 A E
2 E1 C17
3 E2 C17^2
4 E3 C17^3
5 E4 C17^4
6 E5 C17^5
7 E6 C17^6
8 E7 C17^7
9 E8 C17^8
Table
1 2 3 4 5 6 7 8 9
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 2.00000 1.86490 1.47800 0.89140 0.18450 -0.54730 -1.20520 -1.70040 -1.96590
3 2.00000 1.47800 0.18450 -1.20520 -1.96590 -1.70040 -0.54730 0.89140 1.86490
4 2.00000 0.89140 -1.20520 -1.96590 -0.54730 1.47800 1.86490 0.18450 -1.70040
5 2.00000 0.18450 -1.96590 -0.54730 1.86490 0.89140 -1.70040 -1.20520 1.47800
6 2.00000 -0.54730 -1.70040 1.47800 0.89140 -1.96590 0.18450 1.86490 -1.20520
7 2.00000 -1.20520 -0.54730 1.86490 -1.70040 0.18450 1.47800 -1.96590 0.89140
8 2.00000 -1.70040 0.89140 0.18450 -1.20520 1.86490 -1.96590 1.47800 -0.54730
9 2.00000 -1.96590 1.86490 -1.70040 1.47800 -1.20520 0.89140 -0.54730 0.18450

44
data/Symmetry/C17h Normal file
View File

@ -0,0 +1,44 @@
Group C17h
n 18
Irred Operation
1 A' E
2 A" C17
3 E1' C17^2
4 E1" C17^3
5 E2' C17^4
6 E2" C17^5
7 E3' C17^6
8 E3" C17^7
9 E4' C17^8
10 E4" sh
11 E5' S17
12 E5" S17^3
13 E6' S17^5
14 E6" S17^7
15 E7' S17^9
16 E7" S17^11
17 E8' S17^13
18 E8" S17^15
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000
3 2.00000 1.86494 1.47802 0.89148 0.18454 -0.54733 -1.20527 -1.70043 -1.96595 2.00000 1.86494 0.89148 -0.54733 -1.70043 -1.96595 -1.20527 0.18454 1.47802
4 2.00000 1.86494 1.47802 0.89148 0.18454 -0.54733 -1.20527 -1.70043 -1.96595 -2.00000 -1.86494 -0.89148 0.54733 1.70043 1.96595 1.20527 -0.18454 -1.47802
5 2.00000 1.47802 0.18454 -1.20527 -1.96595 -1.70043 -0.54733 0.89148 1.86494 2.00000 1.47802 -1.20527 -1.70043 0.89148 1.86494 -0.54733 -1.96595 0.18454
6 2.00000 1.47802 0.18454 -1.20527 -1.96595 -1.70043 -0.54733 0.89148 1.86494 -2.00000 -1.47802 1.20527 1.70043 -0.89148 -1.86494 0.54733 1.96595 -0.18454
7 2.00000 0.89148 -1.20527 -1.96595 -0.54733 1.47802 1.86494 0.18454 -1.70043 2.00000 0.89148 -1.96595 1.47802 0.18454 -1.70043 1.86494 -0.54733 -1.20527
8 2.00000 0.89148 -1.20527 -1.96595 -0.54733 1.47802 1.86494 0.18454 -1.70043 -2.00000 -0.89148 1.96595 -1.47802 -0.18454 1.70043 -1.86494 0.54733 1.20527
9 2.00000 0.18454 -1.96595 -0.54733 1.86494 0.89148 -1.70043 -1.20527 1.47802 2.00000 0.18454 -0.54733 0.89148 -1.20527 1.47802 -1.70043 1.86494 -1.96595
10 2.00000 0.18454 -1.96595 -0.54733 1.86494 0.89148 -1.70043 -1.20527 1.47802 -2.00000 -0.18454 0.54733 -0.89148 1.20527 -1.47802 1.70043 -1.86494 1.96595
11 2.00000 -0.54733 -1.70043 1.47802 0.89148 -1.96595 0.18454 1.86494 -1.20527 2.00000 -0.54733 1.47802 -1.96595 1.86494 -1.20527 0.18454 0.89148 -1.70043
12 2.00000 -0.54733 -1.70043 1.47802 0.89148 -1.96595 0.18454 1.86494 -1.20527 -2.00000 0.54733 -1.47802 1.96595 -1.86494 1.20527 -0.18454 -0.89148 1.70043
13 2.00000 -1.20527 -0.54733 1.86494 -1.70043 0.18454 1.47802 -1.96595 0.89148 2.00000 -1.20527 1.86494 0.18454 -1.96595 0.89148 1.47802 -1.70043 -0.54733
14 2.00000 -1.20527 -0.54733 1.86494 -1.70043 0.18454 1.47802 -1.96595 0.89148 -2.00000 1.20527 -1.86494 -0.18454 1.96595 -0.89148 -1.47802 1.70043 0.54733
15 2.00000 -1.70043 0.89148 0.18454 -1.20527 1.86494 -1.96595 1.47802 -0.54733 2.00000 -1.70043 0.18454 1.86494 1.47802 -0.54733 -1.96595 -1.20527 0.89148
16 2.00000 -1.70043 0.89148 0.18454 -1.20527 1.86494 -1.96595 1.47802 -0.54733 -2.00000 1.70043 -0.18454 -1.86494 -1.47802 0.54733 1.96595 1.20527 -0.89148
17 2.00000 -1.96595 1.86494 -1.70043 1.47802 -1.20527 0.89148 -0.54733 0.18454 2.00000 -1.96595 -1.70043 -1.20527 -0.54733 0.18454 0.89148 1.47802 1.86494
18 2.00000 -1.96595 1.86494 -1.70043 1.47802 -1.20527 0.89148 -0.54733 0.18454 -2.00000 1.96595 1.70043 1.20527 0.54733 -0.18454 -0.89148 -1.47802 -1.86494

28
data/Symmetry/C17v Normal file
View File

@ -0,0 +1,28 @@
Group C17v
n 10
Irred Operation
1 A1 E
2 A2 C17
3 E1 C17^2
4 E2 C17^3
5 E3 C17^4
6 E4 C17^5
7 E5 C17^6
8 E6 C17^7
9 E7 C17^8
10 E8 sv
Table
1 2 3 4 5 6 7 8 9 10
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000
3 2.00000 1.86490 1.47800 0.89140 0.18450 -0.54730 -1.20520 -1.70040 -1.96590 0.00000
4 2.00000 1.47800 0.18450 -1.20520 -1.96590 -1.70040 -0.54730 0.89140 1.86490 0.00000
5 2.00000 0.89140 -1.20520 -1.96590 -0.54730 1.47800 1.86490 0.18450 -1.70040 0.00000
6 2.00000 0.18450 -1.96590 -0.54730 1.86490 0.89140 -1.70040 -1.20520 1.47800 0.00000
7 2.00000 -0.54730 -1.70040 1.47800 0.89140 -1.96590 0.18450 1.86490 -1.20520 0.00000
8 2.00000 -1.20520 -0.54730 1.86490 -1.70040 0.18450 1.47800 -1.96590 0.89140 0.00000
9 2.00000 -1.70040 0.89140 0.18450 -1.20520 1.86490 -1.96590 1.47800 -0.54730 0.00000
10 2.00000 -1.96590 1.86490 -1.70040 1.47800 -1.20520 0.89140 -0.54730 0.18450 0.00000

28
data/Symmetry/C18 Normal file
View File

@ -0,0 +1,28 @@
Group C18
n 10
Irred Operation
1 A E
2 B C18
3 E1 C9
4 E2 C6
5 E3 C9^2
6 E4 C18^5
7 E5 C3
8 E6 C18^7
9 E7 C9^4
10 E8 C2
Table
1 2 3 4 5 6 7 8 9 10
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000
3 2.00000 1.87930 1.53200 1.00000 0.34730 -0.34730 -1.00000 -1.53200 -1.87930 -2.00000
4 2.00000 1.53200 0.34730 -1.00000 -1.87930 -1.87930 -1.00000 0.34730 1.53200 2.00000
5 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 1.00000 -1.00000 -2.00000
6 2.00000 0.34730 -1.87930 -1.00000 1.53200 1.53200 -1.00000 -1.87930 0.34730 2.00000
7 2.00000 -0.34730 -1.87930 1.00000 1.53200 -1.53200 -1.00000 1.87930 0.34730 -2.00000
8 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000
9 2.00000 -1.53200 0.34730 1.00000 -1.87930 1.87930 -1.00000 -0.34730 1.53200 -2.00000
10 2.00000 -1.87930 1.53200 -1.00000 0.34730 0.34730 -1.00000 1.53200 -1.87930 2.00000

48
data/Symmetry/C18h Normal file
View File

@ -0,0 +1,48 @@
Group C18h
n 20
Irred Operation
1 Ag E
2 Bg C18
3 E1g C9
4 E2g C6
5 E3g C9^2
6 E4g C18^5
7 E5g C3
8 E6g C18^7
9 E7g C9^4
10 E8g C2
11 Au i
12 Bu S18
13 E1u S9
14 E2u S6
15 E3u S9^2
16 E4u S18^5
17 E5u S3
18 E6u S18^7
19 E7u S9^4
20 E8u sh
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 -1.00000
3 2.00000 1.87930 1.53200 1.00000 0.34730 -0.34730 -1.00000 -1.53200 -1.87930 -2.00000 2.00000 -1.87930 -1.53200 -1.00000 -0.34730 0.34730 1.00000 1.53200 1.87930 -2.00000
4 2.00000 1.53200 0.34730 -1.00000 -1.87930 -1.87930 -1.00000 0.34730 1.53200 2.00000 2.00000 1.53200 0.34730 -1.00000 -1.87930 -1.87930 -1.00000 0.34730 1.53200 2.00000
5 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 1.00000 -1.00000 -2.00000 2.00000 -1.00000 1.00000 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 -2.00000
6 2.00000 0.34730 -1.87930 -1.00000 1.53200 1.53200 -1.00000 -1.87930 0.34730 2.00000 2.00000 0.34730 -1.87930 -1.00000 1.53200 1.53200 -1.00000 -1.87930 0.34730 2.00000
7 2.00000 -0.34730 -1.87930 1.00000 1.53200 -1.53200 -1.00000 1.87930 0.34730 -2.00000 2.00000 0.34730 1.87930 -1.00000 -1.53200 1.53200 1.00000 -1.87930 -0.34730 -2.00000
8 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000
9 2.00000 -1.53200 0.34730 1.00000 -1.87930 1.87930 -1.00000 -0.34730 1.53200 -2.00000 2.00000 1.53200 -0.34730 -1.00000 1.87930 -1.87930 1.00000 0.34730 -1.53200 -2.00000
10 2.00000 -1.87930 1.53200 -1.00000 0.34730 0.34730 -1.00000 1.53200 -1.87930 2.00000 2.00000 -1.87930 1.53200 -1.00000 0.34730 0.34730 -1.00000 1.53200 -1.87930 2.00000
11 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000
12 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 -1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000
13 2.00000 1.87930 1.53200 1.00000 0.34730 -0.34730 -1.00000 -1.53200 -1.87930 -2.00000 -2.00000 1.87930 1.53200 1.00000 0.34730 -0.34730 -1.00000 -1.53200 -1.87930 2.00000
14 2.00000 1.53200 0.34730 -1.00000 -1.87930 -1.87930 -1.00000 0.34730 1.53200 2.00000 -2.00000 -1.53200 -0.34730 1.00000 1.87930 1.87930 1.00000 -0.34730 -1.53200 -2.00000
15 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 1.00000 -1.00000 -2.00000 -2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 1.00000 -1.00000 2.00000
16 2.00000 0.34730 -1.87930 -1.00000 1.53200 1.53200 -1.00000 -1.87930 0.34730 2.00000 -2.00000 -0.34730 1.87930 1.00000 -1.53200 -1.53200 1.00000 1.87930 -0.34730 -2.00000
17 2.00000 -0.34730 -1.87930 1.00000 1.53200 -1.53200 -1.00000 1.87930 0.34730 -2.00000 -2.00000 -0.34730 -1.87930 1.00000 1.53200 -1.53200 -1.00000 1.87930 0.34730 2.00000
18 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -2.00000 1.00000 1.00000 -2.00000 1.00000 1.00000 -2.00000 1.00000 1.00000 -2.00000
19 2.00000 -1.53200 0.34730 1.00000 -1.87930 1.87930 -1.00000 -0.34730 1.53200 -2.00000 -2.00000 -1.53200 0.34730 1.00000 -1.87930 1.87930 -1.00000 -0.34730 1.53200 2.00000
20 2.00000 -1.87930 1.53200 -1.00000 0.34730 0.34730 -1.00000 1.53200 -1.87930 2.00000 -2.00000 1.87930 -1.53200 1.00000 -0.34730 -0.34730 1.00000 -1.53200 1.87930 -2.00000

32
data/Symmetry/C18v Normal file
View File

@ -0,0 +1,32 @@
Group C18v
n 12
Irred Operation
1 A1 E
2 A2 C18
3 B1 C9
4 B2 C6
5 E1 C9^2
6 E2 C18^5
7 E3 C3
8 E4 C18^7
9 E5 C9^4
10 E6 C2
11 E7 sv
12 E8 sd
Table
1 2 3 4 5 6 7 8 9 10 11 12
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000
3 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000
4 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 -1.00000 1.00000
5 2.00000 1.87930 1.53200 1.00000 0.34730 -0.34730 -1.00000 -1.53200 -1.87930 -2.00000 0.00000 0.00000
6 2.00000 1.53200 0.34730 -1.00000 -1.87930 -1.87930 -1.00000 0.34730 1.53200 2.00000 0.00000 0.00000
7 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 1.00000 -1.00000 -2.00000 0.00000 0.00000
8 2.00000 0.34730 -1.87930 -1.00000 1.53200 1.53200 -1.00000 -1.87930 0.34730 2.00000 0.00000 0.00000
9 2.00000 -0.34730 -1.87930 1.00000 1.53200 -1.53200 -1.00000 1.87930 0.34730 -2.00000 0.00000 0.00000
10 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 0.00000 0.00000
11 2.00000 -1.53200 0.34730 1.00000 -1.87930 1.87930 -1.00000 -0.34730 1.53200 -2.00000 0.00000 0.00000
12 2.00000 -1.87930 1.53200 -1.00000 0.34730 0.34730 -1.00000 1.53200 -1.87930 2.00000 0.00000 0.00000

28
data/Symmetry/C19 Normal file
View File

@ -0,0 +1,28 @@
Group C19
n 10
Irred Operation
1 A E
2 E1 C19
3 E2 C19^2
4 E3 C19^3
5 E4 C19^4
6 E5 C19^5
7 E6 C19^6
8 E7 C19^7
9 E8 C19^8
10 E9 C19^9
Table
1 2 3 4 5 6 7 8 9 10
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 2.00000 1.89160 1.57820 1.09390 0.49090 -0.16510 -0.80330 -1.35450 -1.75890 -1.97270
3 2.00000 1.57820 0.49090 -0.80330 -1.75890 -1.97270 -1.35450 -0.16510 1.09390 1.89160
4 2.00000 1.09390 -0.80330 -1.97270 -1.35450 0.49090 1.89160 1.57820 -0.16510 -1.75890
5 2.00000 0.49090 -1.75890 -1.35450 1.09390 1.89160 -0.16510 -1.97270 -0.80330 1.57820
6 2.00000 -0.16510 -1.97270 0.49090 1.89160 -0.80330 -1.75890 1.09390 1.57820 -1.35450
7 2.00000 -0.80330 -1.35450 1.89160 -0.16510 -1.75890 1.57820 0.49090 -1.97270 1.09390
8 2.00000 -1.35450 -0.16510 1.57820 -1.97270 1.09390 0.49090 -1.75890 1.89160 -0.80330
9 2.00000 -1.75890 1.09390 -0.16510 -0.80330 1.57820 -1.97270 1.89160 -1.35450 0.49090
10 2.00000 -1.97270 1.89160 -1.75890 1.57820 -1.35450 1.09390 -0.80330 0.49090 -0.16510

48
data/Symmetry/C19h Normal file
View File

@ -0,0 +1,48 @@
Group C19h
n 20
Irred Operation
1 A' E
2 A" C19
3 E1' C19^2
4 E1" C19^3
5 E2' C19^4
6 E2" C19^5
7 E3' C19^6
8 E3" C19^7
9 E4' C19^8
10 E4" C19^9
11 E5' sh
12 E5" S19
13 E6' S19^3
14 E6" S19^5
15 E7' S19^7
16 E7" S19^9
17 E8' S19^11
18 E8" S19^13
19 E9' S19^15
20 E9" S19^17
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000
3 2.00000 1.89163 1.57828 1.09390 0.49097 -0.16516 -0.80339 -1.35456 -1.75895 -1.97272 2.00000 1.89163 1.09390 -0.16516 -1.35456 -1.97272 -1.75895 -0.80339 0.49097 1.57828
4 2.00000 1.89163 1.57828 1.09390 0.49097 -0.16516 -0.80339 -1.35456 -1.75895 -1.97272 -2.00000 -1.89163 -1.09390 0.16516 1.35456 1.97272 1.75895 0.80339 -0.49097 -1.57828
5 2.00000 1.57828 0.49097 -0.80339 -1.75895 -1.97272 -1.35456 -0.16516 1.09390 1.89163 2.00000 1.57828 -0.80339 -1.97272 -0.16516 1.89163 1.09390 -1.35456 -1.75895 0.49097
6 2.00000 1.57828 0.49097 -0.80339 -1.75895 -1.97272 -1.35456 -0.16516 1.09390 1.89163 -2.00000 -1.57828 0.80339 1.97272 0.16516 -1.89163 -1.09390 1.35456 1.75895 -0.49097
7 2.00000 1.09390 -0.80339 -1.97272 -1.35456 0.49097 1.89163 1.57828 -0.16516 -1.75895 2.00000 1.09390 -1.97272 0.49097 1.57828 -1.75895 -0.16516 1.89163 -1.35456 -0.80339
8 2.00000 1.09390 -0.80339 -1.97272 -1.35456 0.49097 1.89163 1.57828 -0.16516 -1.75895 -2.00000 -1.09390 1.97272 -0.49097 -1.57828 1.75895 0.16516 -1.89163 1.35456 0.80339
9 2.00000 0.49097 -1.75895 -1.35456 1.09390 1.89163 -0.16516 -1.97272 -0.80339 1.57828 2.00000 0.49097 -1.35456 1.89163 -1.97272 1.57828 -0.80339 -0.16516 1.09390 -1.75895
10 2.00000 0.49097 -1.75895 -1.35456 1.09390 1.89163 -0.16516 -1.97272 -0.80339 1.57828 -2.00000 -0.49097 1.35456 -1.89163 1.97272 -1.57828 0.80339 0.16516 -1.09390 1.75895
11 2.00000 -0.16516 -1.97272 0.49097 1.89163 -0.80339 -1.75895 1.09390 1.57828 -1.35456 2.00000 -0.16516 0.49097 -0.80339 1.09390 -1.35456 1.57828 -1.75895 1.89163 -1.97272
12 2.00000 -0.16516 -1.97272 0.49097 1.89163 -0.80339 -1.75895 1.09390 1.57828 -1.35456 -2.00000 0.16516 -0.49097 0.80339 -1.09390 1.35456 -1.57828 1.75895 -1.89163 1.97272
13 2.00000 -0.80339 -1.35456 1.89163 -0.16516 -1.75895 1.57828 0.49097 -1.97272 1.09390 2.00000 -0.80339 1.89163 -1.75895 0.49097 1.09390 -1.97272 1.57828 -0.16516 -1.35456
14 2.00000 -0.80339 -1.35456 1.89163 -0.16516 -1.75895 1.57828 0.49097 -1.97272 1.09390 -2.00000 0.80339 -1.89163 1.75895 -0.49097 -1.09390 1.97272 -1.57828 0.16516 1.35456
15 2.00000 -1.35456 -0.16516 1.57828 -1.97272 1.09390 0.49097 -1.75895 1.89163 -0.80339 2.00000 -1.35456 1.57828 1.09390 -1.75895 -0.80339 1.89163 0.49097 -1.97272 -0.16516
16 2.00000 -1.35456 -0.16516 1.57828 -1.97272 1.09390 0.49097 -1.75895 1.89163 -0.80339 -2.00000 1.35456 -1.57828 -1.09390 1.75895 0.80339 -1.89163 -0.49097 1.97272 0.16516
17 2.00000 -1.75895 1.09390 -0.16516 -0.80339 1.57828 -1.97272 1.89163 -1.35456 0.49097 2.00000 -1.75895 -0.16516 1.57828 1.89163 0.49097 -1.35456 -1.97272 -0.80339 1.09390
18 2.00000 -1.75895 1.09390 -0.16516 -0.80339 1.57828 -1.97272 1.89163 -1.35456 0.49097 -2.00000 1.75895 0.16516 -1.57828 -1.89163 -0.49097 1.35456 1.97272 0.80339 -1.09390
19 2.00000 -1.97272 1.89163 -1.75895 1.57828 -1.35456 1.09390 -0.80339 0.49097 -0.16516 2.00000 -1.97272 -1.75895 -1.35456 -0.80339 -0.16516 0.49097 1.09390 1.57828 1.89163
20 2.00000 -1.97272 1.89163 -1.75895 1.57828 -1.35456 1.09390 -0.80339 0.49097 -0.16516 -2.00000 1.97272 1.75895 1.35456 0.80339 0.16516 -0.49097 -1.09390 -1.57828 -1.89163

30
data/Symmetry/C19v Normal file
View File

@ -0,0 +1,30 @@
Group C19v
n 11
Irred Operation
1 A1 E
2 A2 C19
3 E1 C19^2
4 E2 C19^3
5 E3 C19^4
6 E4 C19^5
7 E5 C19^6
8 E6 C19^7
9 E7 C19^8
10 E8 C19^9
11 E9 sv
Table
1 2 3 4 5 6 7 8 9 10 11
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000
3 2.00000 1.89160 1.57820 1.09390 0.49090 -0.16510 -0.80330 -1.35450 -1.75890 -1.97270 0.00000
4 2.00000 1.57820 0.49090 -0.80330 -1.75890 -1.97270 -1.35450 -0.16510 1.09390 1.89160 0.00000
5 2.00000 1.09390 -0.80330 -1.97270 -1.35450 0.49090 1.89160 1.57820 -0.16510 -1.75890 0.00000
6 2.00000 0.49090 -1.75890 -1.35450 1.09390 1.89160 -0.16510 -1.97270 -0.80330 1.57820 0.00000
7 2.00000 -0.16510 -1.97270 0.49090 1.89160 -0.80330 -1.75890 1.09390 1.57820 -1.35450 0.00000
8 2.00000 -0.80330 -1.35450 1.89160 -0.16510 -1.75890 1.57820 0.49090 -1.97270 1.09390 0.00000
9 2.00000 -1.35450 -0.16510 1.57820 -1.97270 1.09390 0.49090 -1.75890 1.89160 -0.80330 0.00000
10 2.00000 -1.75890 1.09390 -0.16510 -0.80330 1.57820 -1.97270 1.89160 -1.35450 0.49090 0.00000
11 2.00000 -1.97270 1.89160 -1.75890 1.57820 -1.35450 1.09390 -0.80330 0.49090 -0.16510 0.00000

12
data/Symmetry/C1h Normal file
View File

@ -0,0 +1,12 @@
Group C1h
n 2
Irred Operation
1 A' E
2 A" sh
Table
1 2
1 1.00000 1.00000
2 1.00000 -1.00000

12
data/Symmetry/C1v Normal file
View File

@ -0,0 +1,12 @@
Group C1v
n 2
Irred Operation
1 A1 E
2 A2 sv
Table
1 2
1 1.00000 1.00000
2 1.00000 -1.00000

12
data/Symmetry/C2 Normal file
View File

@ -0,0 +1,12 @@
Group C2
n 2
Irred Operation
1 A E
2 B C2
Table
1 2
1 1.00000 1.00000
2 1.00000 -1.00000

30
data/Symmetry/C20 Normal file
View File

@ -0,0 +1,30 @@
Group C20
n 11
Irred Operation
1 A E
2 B C20
3 E1 C10
4 E2 C20^3
5 E3 C5
6 E4 C4
7 E5 C10^3
8 E6 C20^7
9 E7 C5^2
10 E8 C20^9
11 E9 C2
Table
1 2 3 4 5 6 7 8 9 10 11
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000
3 2.00000 1.90210 1.61800 1.17550 0.61800 0.00000 -0.61800 -1.17550 -1.61800 -1.90210 -2.00000
4 2.00000 1.61800 0.61800 -0.61800 -1.61800 -2.00000 -1.61800 -0.61800 0.61800 1.61800 2.00000
5 2.00000 1.17550 -0.61800 -1.90210 -1.61800 0.00000 1.61800 1.90210 0.61800 -1.17550 -2.00000
6 2.00000 0.61800 -1.61800 -1.61800 0.61800 2.00000 0.61800 -1.61800 -1.61800 0.61800 2.00000
7 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000
8 2.00000 -0.61800 -1.61800 1.61800 0.61800 -2.00000 0.61800 1.61800 -1.61800 -0.61800 2.00000
9 2.00000 -1.17550 -0.61800 1.90210 -1.61800 0.00000 1.61800 -1.90210 0.61800 1.17550 -2.00000
10 2.00000 -1.61800 0.61800 0.61800 -1.61800 2.00000 -1.61800 0.61800 0.61800 -1.61800 2.00000
11 2.00000 -1.90210 1.61800 -1.17550 0.61800 0.00000 -0.61800 1.17550 -1.61800 1.90210 -2.00000

52
data/Symmetry/C20h Normal file
View File

@ -0,0 +1,52 @@
Group C20h
n 22
Irred Operation
1 Ag E
2 Bg C20
3 E1g C10
4 E2g C20^3
5 E3g C5
6 E4g C4
7 E5g C10^3
8 E6g C20^7
9 E7g C5^2
10 E8g C20^9
11 E9g C2
12 Au i
13 Bu S20
14 E1u S10
15 E2u S20^3
16 E3u S5
17 E4u S4
18 E5u S10^3
19 E6u S20^7
20 E7u S5^2
21 E8u S20^9
22 E9u sh
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000
3 2.00000 1.90210 1.61800 1.17550 0.61800 0.00000 -0.61800 -1.17550 -1.61800 -1.90210 -2.00000 2.00000 -1.90210 -1.61800 -1.17550 -0.61800 0.00000 0.61800 1.17550 1.61800 1.90210 -2.00000
4 2.00000 1.61800 0.61800 -0.61800 -1.61800 -2.00000 -1.61800 -0.61800 0.61800 1.61800 2.00000 2.00000 1.61800 0.61800 -0.61800 -1.61800 -2.00000 -1.61800 -0.61800 0.61800 1.61800 2.00000
5 2.00000 1.17550 -0.61800 -1.90210 -1.61800 0.00000 1.61800 1.90210 0.61800 -1.17550 -2.00000 2.00000 -1.17550 0.61800 1.90210 1.61800 0.00000 -1.61800 -1.90210 -0.61800 1.17550 -2.00000
6 2.00000 0.61800 -1.61800 -1.61800 0.61800 2.00000 0.61800 -1.61800 -1.61800 0.61800 2.00000 2.00000 0.61800 -1.61800 -1.61800 0.61800 2.00000 0.61800 -1.61800 -1.61800 0.61800 2.00000
7 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 -2.00000
8 2.00000 -0.61800 -1.61800 1.61800 0.61800 -2.00000 0.61800 1.61800 -1.61800 -0.61800 2.00000 2.00000 -0.61800 -1.61800 1.61800 0.61800 -2.00000 0.61800 1.61800 -1.61800 -0.61800 2.00000
9 2.00000 -1.17550 -0.61800 1.90210 -1.61800 0.00000 1.61800 -1.90210 0.61800 1.17550 -2.00000 2.00000 1.17550 0.61800 -1.90210 1.61800 0.00000 -1.61800 1.90210 -0.61800 -1.17550 -2.00000
10 2.00000 -1.61800 0.61800 0.61800 -1.61800 2.00000 -1.61800 0.61800 0.61800 -1.61800 2.00000 2.00000 -1.61800 0.61800 0.61800 -1.61800 2.00000 -1.61800 0.61800 0.61800 -1.61800 2.00000
11 2.00000 -1.90210 1.61800 -1.17550 0.61800 0.00000 -0.61800 1.17550 -1.61800 1.90210 -2.00000 2.00000 1.90210 -1.61800 1.17550 -0.61800 0.00000 0.61800 -1.17550 1.61800 -1.90210 -2.00000
12 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000
13 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000
14 2.00000 1.90210 1.61800 1.17550 0.61800 0.00000 -0.61800 -1.17550 -1.61800 -1.90210 -2.00000 -2.00000 1.90210 1.61800 1.17550 0.61800 0.00000 -0.61800 -1.17550 -1.61800 -1.90210 2.00000
15 2.00000 1.61800 0.61800 -0.61800 -1.61800 -2.00000 -1.61800 -0.61800 0.61800 1.61800 2.00000 -2.00000 -1.61800 -0.61800 0.61800 1.61800 2.00000 1.61800 0.61800 -0.61800 -1.61800 -2.00000
16 2.00000 1.17550 -0.61800 -1.90210 -1.61800 0.00000 1.61800 1.90210 0.61800 -1.17550 -2.00000 -2.00000 1.17550 -0.61800 -1.90210 -1.61800 0.00000 1.61800 1.90210 0.61800 -1.17550 2.00000
17 2.00000 0.61800 -1.61800 -1.61800 0.61800 2.00000 0.61800 -1.61800 -1.61800 0.61800 2.00000 -2.00000 -0.61800 1.61800 1.61800 -0.61800 -2.00000 -0.61800 1.61800 1.61800 -0.61800 -2.00000
18 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 -2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 2.00000
19 2.00000 -0.61800 -1.61800 1.61800 0.61800 -2.00000 0.61800 1.61800 -1.61800 -0.61800 2.00000 -2.00000 0.61800 1.61800 -1.61800 -0.61800 2.00000 -0.61800 -1.61800 1.61800 0.61800 -2.00000
20 2.00000 -1.17550 -0.61800 1.90210 -1.61800 0.00000 1.61800 -1.90210 0.61800 1.17550 -2.00000 -2.00000 -1.17550 -0.61800 1.90210 -1.61800 0.00000 1.61800 -1.90210 0.61800 1.17550 2.00000
21 2.00000 -1.61800 0.61800 0.61800 -1.61800 2.00000 -1.61800 0.61800 0.61800 -1.61800 2.00000 -2.00000 1.61800 -0.61800 -0.61800 1.61800 -2.00000 1.61800 -0.61800 -0.61800 1.61800 -2.00000
22 2.00000 -1.90210 1.61800 -1.17550 0.61800 0.00000 -0.61800 1.17550 -1.61800 1.90210 -2.00000 -2.00000 -1.90210 1.61800 -1.17550 0.61800 0.00000 -0.61800 1.17550 -1.61800 1.90210 2.00000

34
data/Symmetry/C20v Normal file
View File

@ -0,0 +1,34 @@
Group C20v
n 13
Irred Operation
1 A1 E
2 A2 C20
3 B1 C10
4 B2 C20^3
5 E1 C5
6 E2 C4
7 E3 C10^3
8 E4 C20^7
9 E5 C5^2
10 E6 C20^9
11 E7 C2
12 E8 sv
13 E9 sd
Table
1 2 3 4 5 6 7 8 9 10 11 12 13
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000
3 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000 -1.00000
4 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000
5 2.00000 1.90210 1.61800 1.17550 0.61800 0.00000 -0.61800 -1.17550 -1.61800 -1.90210 -2.00000 0.00000 0.00000
6 2.00000 1.61800 0.61800 -0.61800 -1.61800 -2.00000 -1.61800 -0.61800 0.61800 1.61800 2.00000 0.00000 0.00000
7 2.00000 1.17550 -0.61800 -1.90210 -1.61800 0.00000 1.61800 1.90210 0.61800 -1.17550 -2.00000 0.00000 0.00000
8 2.00000 0.61800 -1.61800 -1.61800 0.61800 2.00000 0.61800 -1.61800 -1.61800 0.61800 2.00000 0.00000 0.00000
9 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 0.00000
10 2.00000 -0.61800 -1.61800 1.61800 0.61800 -2.00000 0.61800 1.61800 -1.61800 -0.61800 2.00000 0.00000 0.00000
11 2.00000 -1.17550 -0.61800 1.90210 -1.61800 0.00000 1.61800 -1.90210 0.61800 1.17550 -2.00000 0.00000 0.00000
12 2.00000 -1.61800 0.61800 0.61800 -1.61800 2.00000 -1.61800 0.61800 0.61800 -1.61800 2.00000 0.00000 0.00000
13 2.00000 -1.90210 1.61800 -1.17550 0.61800 0.00000 -0.61800 1.17550 -1.61800 1.90210 -2.00000 0.00000 0.00000

30
data/Symmetry/C21 Normal file
View File

@ -0,0 +1,30 @@
Group C21
n 11
Irred Operation
1 A E
2 E1 C21
3 E2 C21^2
4 E3 C7
5 E4 C21^4
6 E5 C21^5
7 E6 C7^2
8 E7 C3
9 E8 C21^8
10 E9 C7^3
11 E10 C21^10
Table
1 2 3 4 5 6 7 8 9 10 11
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 2.00000 1.91115 1.65248 1.24698 0.73068 0.14946 -0.44504 -1.00000 -1.46610 -1.80194 -1.97766
3 2.00000 1.65248 0.73068 -0.44504 -1.46610 -1.97766 -1.80194 -1.00000 0.14946 1.24698 1.91115
4 2.00000 1.24698 -0.44504 -1.80194 -1.80194 -0.44504 1.24698 2.00000 1.24698 -0.44504 -1.80194
5 2.00000 0.73068 -1.46610 -1.80194 0.14946 1.91115 1.24698 -1.00000 -1.97766 -0.44504 1.65248
6 2.00000 0.14946 -1.97766 -0.44504 1.91115 0.73068 -1.80194 -1.00000 1.65248 1.24698 -1.46610
7 2.00000 -0.44504 -1.80194 1.24698 1.24698 -1.80194 -0.44504 2.00000 -0.44504 -1.80194 1.24698
8 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000
9 2.00000 -1.46610 0.14946 1.24698 -1.97766 1.65248 -0.44504 -1.00000 1.91115 -1.80194 0.73068
10 2.00000 -1.80194 1.24698 -0.44504 -0.44504 1.24698 -1.80194 2.00000 -1.80194 1.24698 -0.44504
11 2.00000 -1.97766 1.91115 -1.80194 1.65248 -1.46610 1.24698 -1.00000 0.73068 -0.44504 0.14946

52
data/Symmetry/C21h Normal file
View File

@ -0,0 +1,52 @@
Group C21h
n 22
Irred Operation
1 A' E
2 A" C21
3 E1' C21^2
4 E1" C7
5 E2' C21^4
6 E2" C21^5
7 E3' C7^2
8 E3" C3
9 E4' C21^8
10 E4" C7^3
11 E5' C21^10
12 E5" sh
13 E6' S21
14 E6" S7
15 E7' S21^5
16 E7" S3
17 E8' S7^3
18 E8" S21^11
19 E9' S21^13
20 E9" S7^5
21 E10' S21^17
22 E10" S21^19
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000
3 2.00000 1.91115 1.65248 1.24698 0.73068 0.14946 -0.44504 -1.00000 -1.46610 -1.80194 -1.97766 2.00000 1.91115 1.24698 0.14946 -1.00000 -1.80194 -1.97766 -1.46610 -0.44504 0.73068 1.65248
4 2.00000 1.91115 1.65248 1.24698 0.73068 0.14946 -0.44504 -1.00000 -1.46610 -1.80194 -1.97766 -2.00000 -1.91115 -1.24698 -0.14946 1.00000 1.80194 1.97766 1.46610 0.44504 -0.73068 -1.65248
5 2.00000 1.65248 0.73068 -0.44504 -1.46610 -1.97766 -1.80194 -1.00000 0.14946 1.24698 1.91115 2.00000 1.65248 -0.44504 -1.97766 -1.00000 1.24698 1.91115 0.14946 -1.80194 -1.46610 0.73068
6 2.00000 1.65248 0.73068 -0.44504 -1.46610 -1.97766 -1.80194 -1.00000 0.14946 1.24698 1.91115 -2.00000 -1.65248 0.44504 1.97766 1.00000 -1.24698 -1.91115 -0.14946 1.80194 1.46610 -0.73068
7 2.00000 1.24698 -0.44504 -1.80194 -1.80194 -0.44504 1.24698 2.00000 1.24698 -0.44504 -1.80194 2.00000 1.24698 -1.80194 -0.44504 2.00000 -0.44504 -1.80194 1.24698 1.24698 -1.80194 -0.44504
8 2.00000 1.24698 -0.44504 -1.80194 -1.80194 -0.44504 1.24698 2.00000 1.24698 -0.44504 -1.80194 -2.00000 -1.24698 1.80194 0.44504 -2.00000 0.44504 1.80194 -1.24698 -1.24698 1.80194 0.44504
9 2.00000 0.73068 -1.46610 -1.80194 0.14946 1.91115 1.24698 -1.00000 -1.97766 -0.44504 1.65248 2.00000 0.73068 -1.80194 1.91115 -1.00000 -0.44504 1.65248 -1.97766 1.24698 0.14946 -1.46610
10 2.00000 0.73068 -1.46610 -1.80194 0.14946 1.91115 1.24698 -1.00000 -1.97766 -0.44504 1.65248 -2.00000 -0.73068 1.80194 -1.91115 1.00000 0.44504 -1.65248 1.97766 -1.24698 -0.14946 1.46610
11 2.00000 0.14946 -1.97766 -0.44504 1.91115 0.73068 -1.80194 -1.00000 1.65248 1.24698 -1.46610 2.00000 0.14946 -0.44504 0.73068 -1.00000 1.24698 -1.46610 1.65248 -1.80194 1.91115 -1.97766
12 2.00000 0.14946 -1.97766 -0.44504 1.91115 0.73068 -1.80194 -1.00000 1.65248 1.24698 -1.46610 -2.00000 -0.14946 0.44504 -0.73068 1.00000 -1.24698 1.46610 -1.65248 1.80194 -1.91115 1.97766
13 2.00000 -0.44504 -1.80194 1.24698 1.24698 -1.80194 -0.44504 2.00000 -0.44504 -1.80194 1.24698 2.00000 -0.44504 1.24698 -1.80194 2.00000 -1.80194 1.24698 -0.44504 -0.44504 1.24698 -1.80194
14 2.00000 -0.44504 -1.80194 1.24698 1.24698 -1.80194 -0.44504 2.00000 -0.44504 -1.80194 1.24698 -2.00000 0.44504 -1.24698 1.80194 -2.00000 1.80194 -1.24698 0.44504 0.44504 -1.24698 1.80194
15 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 2.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000
16 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -2.00000 1.00000 -2.00000 1.00000 1.00000 -2.00000 1.00000 1.00000 -2.00000 1.00000 1.00000
17 2.00000 -1.46610 0.14946 1.24698 -1.97766 1.65248 -0.44504 -1.00000 1.91115 -1.80194 0.73068 2.00000 -1.46610 1.24698 1.65248 -1.00000 -1.80194 0.73068 1.91115 -0.44504 -1.97766 0.14946
18 2.00000 -1.46610 0.14946 1.24698 -1.97766 1.65248 -0.44504 -1.00000 1.91115 -1.80194 0.73068 -2.00000 1.46610 -1.24698 -1.65248 1.00000 1.80194 -0.73068 -1.91115 0.44504 1.97766 -0.14946
19 2.00000 -1.80194 1.24698 -0.44504 -0.44504 1.24698 -1.80194 2.00000 -1.80194 1.24698 -0.44504 2.00000 -1.80194 -0.44504 1.24698 2.00000 1.24698 -0.44504 -1.80194 -1.80194 -0.44504 1.24698
20 2.00000 -1.80194 1.24698 -0.44504 -0.44504 1.24698 -1.80194 2.00000 -1.80194 1.24698 -0.44504 -2.00000 1.80194 0.44504 -1.24698 -2.00000 -1.24698 0.44504 1.80194 1.80194 0.44504 -1.24698
21 2.00000 -1.97766 1.91115 -1.80194 1.65248 -1.46610 1.24698 -1.00000 0.73068 -0.44504 0.14946 2.00000 -1.97766 -1.80194 -1.46610 -1.00000 -0.44504 0.14946 0.73068 1.24698 1.65248 1.91115
22 2.00000 -1.97766 1.91115 -1.80194 1.65248 -1.46610 1.24698 -1.00000 0.73068 -0.44504 0.14946 -2.00000 1.97766 1.80194 1.46610 1.00000 0.44504 -0.14946 -0.73068 -1.24698 -1.65248 -1.91115

32
data/Symmetry/C21v Normal file
View File

@ -0,0 +1,32 @@
Group C21v
n 12
Irred Operation
1 A1 E
2 A2 C21
3 E1 C21^2
4 E2 C7
5 E3 C21^4
6 E4 C21^5
7 E5 C7^2
8 E6 C3
9 E7 C21^8
10 E8 C7^3
11 E9 C21^10
12 E10 sv
Table
1 2 3 4 5 6 7 8 9 10 11 12
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000
3 2.00000 1.91115 1.65248 1.24698 0.73068 0.14946 -0.44504 -1.00000 -1.46610 -1.80194 -1.97766 0.00000
4 2.00000 1.65248 0.73068 -0.44504 -1.46610 -1.97766 -1.80194 -1.00000 0.14946 1.24698 1.91115 0.00000
5 2.00000 1.24698 -0.44504 -1.80194 -1.80194 -0.44504 1.24698 2.00000 1.24698 -0.44504 -1.80194 0.00000
6 2.00000 0.73068 -1.46610 -1.80194 0.14946 1.91115 1.24698 -1.00000 -1.97766 -0.44504 1.65248 0.00000
7 2.00000 0.14946 -1.97766 -0.44504 1.91115 0.73068 -1.80194 -1.00000 1.65248 1.24698 -1.46610 0.00000
8 2.00000 -0.44504 -1.80194 1.24698 1.24698 -1.80194 -0.44504 2.00000 -0.44504 -1.80194 1.24698 0.00000
9 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 0.00000
10 2.00000 -1.46610 0.14946 1.24698 -1.97766 1.65248 -0.44504 -1.00000 1.91115 -1.80194 0.73068 0.00000
11 2.00000 -1.80194 1.24698 -0.44504 -0.44504 1.24698 -1.80194 2.00000 -1.80194 1.24698 -0.44504 0.00000
12 2.00000 -1.97766 1.91115 -1.80194 1.65248 -1.46610 1.24698 -1.00000 0.73068 -0.44504 0.14946 0.00000

32
data/Symmetry/C22 Normal file
View File

@ -0,0 +1,32 @@
Group C22
n 12
Irred Operation
1 A E
2 B C22
3 E1 C11
4 E2 C22^3
5 E3 C11^2
6 E4 C22^5
7 E5 C11^3
8 E6 C22^7
9 E7 C11^4
10 E8 C22^9
11 E9 C11^5
12 E10 C2
Table
1 2 3 4 5 6 7 8 9 10 11 12
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000
3 2.00000 1.91890 1.68250 1.30970 0.83080 0.28460 -0.28460 -0.83080 -1.30970 -1.68250 -1.91890 -2.00000
4 2.00000 1.68250 0.83080 -0.28460 -1.30970 -1.91890 -1.91890 -1.30970 -0.28460 0.83080 1.68250 2.00000
5 2.00000 1.30970 -0.28460 -1.68250 -1.91890 -0.83080 0.83080 1.91890 1.68250 0.28460 -1.30970 -2.00000
6 2.00000 0.83080 -1.30970 -1.91890 -0.28460 1.68250 1.68250 -0.28460 -1.91890 -1.30970 0.83080 2.00000
7 2.00000 0.28460 -1.91890 -0.83080 1.68250 1.30970 -1.30970 -1.68250 0.83080 1.91890 -0.28460 -2.00000
8 2.00000 -0.28460 -1.91890 0.83080 1.68250 -1.30970 -1.30970 1.68250 0.83080 -1.91890 -0.28460 2.00000
9 2.00000 -0.83080 -1.30970 1.91890 -0.28460 -1.68250 1.68250 0.28460 -1.91890 1.30970 0.83080 -2.00000
10 2.00000 -1.30970 -0.28460 1.68250 -1.91890 0.83080 0.83080 -1.91890 1.68250 -0.28460 -1.30970 2.00000
11 2.00000 -1.68250 0.83080 0.28460 -1.30970 1.91890 -1.91890 1.30970 -0.28460 -0.83080 1.68250 -2.00000
12 2.00000 -1.91890 1.68250 -1.30970 0.83080 -0.28460 -0.28460 0.83080 -1.30970 1.68250 -1.91890 2.00000

56
data/Symmetry/C22h Normal file
View File

@ -0,0 +1,56 @@
Group C22h
n 24
Irred Operation
1 Ag E
2 Bg C22
3 E1g C11
4 E2g C22^3
5 E3g C11^2
6 E4g C22^5
7 E5g C11^3
8 E6g C22^7
9 E7g C11^4
10 E8g C22^9
11 E9g C11^5
12 E10g C2
13 Au i
14 Bu S22
15 E1u S11
16 E2u S22^3
17 E3u S11^2
18 E4u S22^5
19 E5u S11^3
20 E6u S22^7
21 E7u S11^4
22 E8u S22^9
23 E9u S11^5
24 E10u sh
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 -1.00000
3 2.00000 1.91890 1.68250 1.30970 0.83080 0.28460 -0.28460 -0.83080 -1.30970 -1.68250 -1.91890 -2.00000 2.00000 -1.91890 -1.68250 -1.30970 -0.83080 -0.28460 0.28460 0.83080 1.30970 1.68250 1.91890 -2.00000
4 2.00000 1.68250 0.83080 -0.28460 -1.30970 -1.91890 -1.91890 -1.30970 -0.28460 0.83080 1.68250 2.00000 2.00000 1.68250 0.83080 -0.28460 -1.30970 -1.91890 -1.91890 -1.30970 -0.28460 0.83080 1.68250 2.00000
5 2.00000 1.30970 -0.28460 -1.68250 -1.91890 -0.83080 0.83080 1.91890 1.68250 0.28460 -1.30970 -2.00000 2.00000 -1.30970 0.28460 1.68250 1.91890 0.83080 -0.83080 -1.91890 -1.68250 -0.28460 1.30970 -2.00000
6 2.00000 0.83080 -1.30970 -1.91890 -0.28460 1.68250 1.68250 -0.28460 -1.91890 -1.30970 0.83080 2.00000 2.00000 0.83080 -1.30970 -1.91890 -0.28460 1.68250 1.68250 -0.28460 -1.91890 -1.30970 0.83080 2.00000
7 2.00000 0.28460 -1.91890 -0.83080 1.68250 1.30970 -1.30970 -1.68250 0.83080 1.91890 -0.28460 -2.00000 2.00000 -0.28460 1.91890 0.83080 -1.68250 -1.30970 1.30970 1.68250 -0.83080 -1.91890 0.28460 -2.00000
8 2.00000 -0.28460 -1.91890 0.83080 1.68250 -1.30970 -1.30970 1.68250 0.83080 -1.91890 -0.28460 2.00000 2.00000 -0.28460 -1.91890 0.83080 1.68250 -1.30970 -1.30970 1.68250 0.83080 -1.91890 -0.28460 2.00000
9 2.00000 -0.83080 -1.30970 1.91890 -0.28460 -1.68250 1.68250 0.28460 -1.91890 1.30970 0.83080 -2.00000 2.00000 0.83080 1.30970 -1.91890 0.28460 1.68250 -1.68250 -0.28460 1.91890 -1.30970 -0.83080 -2.00000
10 2.00000 -1.30970 -0.28460 1.68250 -1.91890 0.83080 0.83080 -1.91890 1.68250 -0.28460 -1.30970 2.00000 2.00000 -1.30970 -0.28460 1.68250 -1.91890 0.83080 0.83080 -1.91890 1.68250 -0.28460 -1.30970 2.00000
11 2.00000 -1.68250 0.83080 0.28460 -1.30970 1.91890 -1.91890 1.30970 -0.28460 -0.83080 1.68250 -2.00000 2.00000 1.68250 -0.83080 -0.28460 1.30970 -1.91890 1.91890 -1.30970 0.28460 0.83080 -1.68250 -2.00000
12 2.00000 -1.91890 1.68250 -1.30970 0.83080 -0.28460 -0.28460 0.83080 -1.30970 1.68250 -1.91890 2.00000 2.00000 -1.91890 1.68250 -1.30970 0.83080 -0.28460 -0.28460 0.83080 -1.30970 1.68250 -1.91890 2.00000
13 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000
14 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 -1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000
15 2.00000 1.91890 1.68250 1.30970 0.83080 0.28460 -0.28460 -0.83080 -1.30970 -1.68250 -1.91890 -2.00000 -2.00000 1.91890 1.68250 1.30970 0.83080 0.28460 -0.28460 -0.83080 -1.30970 -1.68250 -1.91890 2.00000
16 2.00000 1.68250 0.83080 -0.28460 -1.30970 -1.91890 -1.91890 -1.30970 -0.28460 0.83080 1.68250 2.00000 -2.00000 -1.68250 -0.83080 0.28460 1.30970 1.91890 1.91890 1.30970 0.28460 -0.83080 -1.68250 -2.00000
17 2.00000 1.30970 -0.28460 -1.68250 -1.91890 -0.83080 0.83080 1.91890 1.68250 0.28460 -1.30970 -2.00000 -2.00000 1.30970 -0.28460 -1.68250 -1.91890 -0.83080 0.83080 1.91890 1.68250 0.28460 -1.30970 2.00000
18 2.00000 0.83080 -1.30970 -1.91890 -0.28460 1.68250 1.68250 -0.28460 -1.91890 -1.30970 0.83080 2.00000 -2.00000 -0.83080 1.30970 1.91890 0.28460 -1.68250 -1.68250 0.28460 1.91890 1.30970 -0.83080 -2.00000
19 2.00000 0.28460 -1.91890 -0.83080 1.68250 1.30970 -1.30970 -1.68250 0.83080 1.91890 -0.28460 -2.00000 -2.00000 0.28460 -1.91890 -0.83080 1.68250 1.30970 -1.30970 -1.68250 0.83080 1.91890 -0.28460 2.00000
20 2.00000 -0.28460 -1.91890 0.83080 1.68250 -1.30970 -1.30970 1.68250 0.83080 -1.91890 -0.28460 2.00000 -2.00000 0.28460 1.91890 -0.83080 -1.68250 1.30970 1.30970 -1.68250 -0.83080 1.91890 0.28460 -2.00000
21 2.00000 -0.83080 -1.30970 1.91890 -0.28460 -1.68250 1.68250 0.28460 -1.91890 1.30970 0.83080 -2.00000 -2.00000 -0.83080 -1.30970 1.91890 -0.28460 -1.68250 1.68250 0.28460 -1.91890 1.30970 0.83080 2.00000
22 2.00000 -1.30970 -0.28460 1.68250 -1.91890 0.83080 0.83080 -1.91890 1.68250 -0.28460 -1.30970 2.00000 -2.00000 1.30970 0.28460 -1.68250 1.91890 -0.83080 -0.83080 1.91890 -1.68250 0.28460 1.30970 -2.00000
23 2.00000 -1.68250 0.83080 0.28460 -1.30970 1.91890 -1.91890 1.30970 -0.28460 -0.83080 1.68250 -2.00000 -2.00000 -1.68250 0.83080 0.28460 -1.30970 1.91890 -1.91890 1.30970 -0.28460 -0.83080 1.68250 2.00000
24 2.00000 -1.91890 1.68250 -1.30970 0.83080 -0.28460 -0.28460 0.83080 -1.30970 1.68250 -1.91890 2.00000 -2.00000 1.91890 -1.68250 1.30970 -0.83080 0.28460 0.28460 -0.83080 1.30970 -1.68250 1.91890 -2.00000

36
data/Symmetry/C22v Normal file
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Group C22v
n 14
Irred Operation
1 A1 E
2 A2 C22
3 B1 C11
4 B2 C22^3
5 E1 C11^2
6 E2 C22^5
7 E3 C11^3
8 E4 C22^7
9 E5 C11^4
10 E6 C22^9
11 E7 C11^5
12 E8 C2
13 E9 sv
14 E10 sd
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000
3 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000
4 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 -1.00000 1.00000
5 2.00000 1.91890 1.68250 1.30970 0.83080 0.28460 -0.28460 -0.83080 -1.30970 -1.68250 -1.91890 -2.00000 0.00000 0.00000
6 2.00000 1.68250 0.83080 -0.28460 -1.30970 -1.91890 -1.91890 -1.30970 -0.28460 0.83080 1.68250 2.00000 0.00000 0.00000
7 2.00000 1.30970 -0.28460 -1.68250 -1.91890 -0.83080 0.83080 1.91890 1.68250 0.28460 -1.30970 -2.00000 0.00000 0.00000
8 2.00000 0.83080 -1.30970 -1.91890 -0.28460 1.68250 1.68250 -0.28460 -1.91890 -1.30970 0.83080 2.00000 0.00000 0.00000
9 2.00000 0.28460 -1.91890 -0.83080 1.68250 1.30970 -1.30970 -1.68250 0.83080 1.91890 -0.28460 -2.00000 0.00000 0.00000
10 2.00000 -0.28460 -1.91890 0.83080 1.68250 -1.30970 -1.30970 1.68250 0.83080 -1.91890 -0.28460 2.00000 0.00000 0.00000
11 2.00000 -0.83080 -1.30970 1.91890 -0.28460 -1.68250 1.68250 0.28460 -1.91890 1.30970 0.83080 -2.00000 0.00000 0.00000
12 2.00000 -1.30970 -0.28460 1.68250 -1.91890 0.83080 0.83080 -1.91890 1.68250 -0.28460 -1.30970 2.00000 0.00000 0.00000
13 2.00000 -1.68250 0.83080 0.28460 -1.30970 1.91890 -1.91890 1.30970 -0.28460 -0.83080 1.68250 -2.00000 0.00000 0.00000
14 2.00000 -1.91890 1.68250 -1.30970 0.83080 -0.28460 -0.28460 0.83080 -1.30970 1.68250 -1.91890 2.00000 0.00000 0.00000

32
data/Symmetry/C23 Normal file
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Group C23
n 12
Irred Operation
1 A E
2 E1 C23
3 E2 C23^2
4 E3 C23^3
5 E4 C23^4
6 E5 C23^5
7 E6 C23^6
8 E7 C23^7
9 E8 C23^8
10 E9 C23^9
11 E10 C23^10
12 E11 C23^11
Table
1 2 3 4 5 6 7 8 9 10 11 12
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 2.00000 1.92583 1.70884 1.36511 0.92013 0.40691 -0.13648 -0.66976 -1.15336 -1.55142 -1.83442 -1.98137
3 2.00000 1.70884 0.92013 -0.13648 -1.15336 -1.83442 -1.98137 -1.55142 -0.66976 0.40691 1.36511 1.92583
4 2.00000 1.36511 -0.13648 -1.55142 -1.98137 -1.15336 0.40691 1.70884 1.92583 0.92013 -0.66976 -1.83442
5 2.00000 0.92013 -1.15336 -1.98137 -0.66976 1.36511 1.92583 0.40691 -1.55142 -1.83442 -0.13648 1.70884
6 2.00000 0.40691 -1.83442 -1.15336 1.36511 1.70884 -0.66976 -1.98137 -0.13648 1.92583 0.92013 -1.55142
7 2.00000 -0.13648 -1.98137 0.40691 1.92583 -0.66976 -1.83442 0.92013 1.70884 -1.15336 -1.55142 1.36511
8 2.00000 -0.66976 -1.55142 1.70884 0.40691 -1.98137 0.92013 1.36511 -1.83442 -0.13648 1.92583 -1.15336
9 2.00000 -1.15336 -0.66976 1.92583 -1.55142 -0.13648 1.70884 -1.83442 0.40691 1.36511 -1.98137 0.92013
10 2.00000 -1.55142 0.40691 0.92013 -1.83442 1.92583 -1.15336 -0.13648 1.36511 -1.98137 1.70884 -0.66976
11 2.00000 -1.83442 1.36511 -0.66976 -0.13648 0.92013 -1.55142 1.92583 -1.98137 1.70884 -1.15336 0.40691
12 2.00000 -1.98137 1.92583 -1.83442 1.70884 -1.55142 1.36511 -1.15336 0.92013 -0.66976 0.40691 -0.13648

56
data/Symmetry/C23h Normal file
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@ -0,0 +1,56 @@
Group C23h
n 24
Irred Operation
1 A' E
2 A" C23
3 E1' C23^2
4 E1" C23^3
5 E2' C23^4
6 E2" C23^5
7 E3' C23^6
8 E3" C23^7
9 E4' C23^8
10 E4" C23^9
11 E5' C23^10
12 E5" C23^11
13 E6' sh
14 E6" S23
15 E7' S23^3
16 E7" S23^5
17 E8' S23^7
18 E8" S23^9
19 E9' S23^11
20 E9" S23^13
21 E10' S23^15
22 E10" S23^17
23 E11' S23^19
24 E11" S23^21
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000
3 2.00000 1.92583 1.70884 1.36511 0.92013 0.40691 -0.13648 -0.66976 -1.15336 -1.55142 -1.83442 -1.98137 2.00000 1.92583 1.36511 0.40691 -0.66976 -1.55142 -1.98137 -1.83442 -1.15336 -0.13648 0.92013 1.70884
4 2.00000 1.92583 1.70884 1.36511 0.92013 0.40691 -0.13648 -0.66976 -1.15336 -1.55142 -1.83442 -1.98137 -2.00000 -1.92583 -1.36511 -0.40691 0.66976 1.55142 1.98137 1.83442 1.15336 0.13648 -0.92013 -1.70884
5 2.00000 1.70884 0.92013 -0.13648 -1.15336 -1.83442 -1.98137 -1.55142 -0.66976 0.40691 1.36511 1.92583 2.00000 1.70884 -0.13648 -1.83442 -1.55142 0.40691 1.92583 1.36511 -0.66976 -1.98137 -1.15336 0.92013
6 2.00000 1.70884 0.92013 -0.13648 -1.15336 -1.83442 -1.98137 -1.55142 -0.66976 0.40691 1.36511 1.92583 -2.00000 -1.70884 0.13648 1.83442 1.55142 -0.40691 -1.92583 -1.36511 0.66976 1.98137 1.15336 -0.92013
7 2.00000 1.36511 -0.13648 -1.55142 -1.98137 -1.15336 0.40691 1.70884 1.92583 0.92013 -0.66976 -1.83442 2.00000 1.36511 -1.55142 -1.15336 1.70884 0.92013 -1.83442 -0.66976 1.92583 0.40691 -1.98137 -0.13648
8 2.00000 1.36511 -0.13648 -1.55142 -1.98137 -1.15336 0.40691 1.70884 1.92583 0.92013 -0.66976 -1.83442 -2.00000 -1.36511 1.55142 1.15336 -1.70884 -0.92013 1.83442 0.66976 -1.92583 -0.40691 1.98137 0.13648
9 2.00000 0.92013 -1.15336 -1.98137 -0.66976 1.36511 1.92583 0.40691 -1.55142 -1.83442 -0.13648 1.70884 2.00000 0.92013 -1.98137 1.36511 0.40691 -1.83442 1.70884 -0.13648 -1.55142 1.92583 -0.66976 -1.15336
10 2.00000 0.92013 -1.15336 -1.98137 -0.66976 1.36511 1.92583 0.40691 -1.55142 -1.83442 -0.13648 1.70884 -2.00000 -0.92013 1.98137 -1.36511 -0.40691 1.83442 -1.70884 0.13648 1.55142 -1.92583 0.66976 1.15336
11 2.00000 0.40691 -1.83442 -1.15336 1.36511 1.70884 -0.66976 -1.98137 -0.13648 1.92583 0.92013 -1.55142 2.00000 0.40691 -1.15336 1.70884 -1.98137 1.92583 -1.55142 0.92013 -0.13648 -0.66976 1.36511 -1.83442
12 2.00000 0.40691 -1.83442 -1.15336 1.36511 1.70884 -0.66976 -1.98137 -0.13648 1.92583 0.92013 -1.55142 -2.00000 -0.40691 1.15336 -1.70884 1.98137 -1.92583 1.55142 -0.92013 0.13648 0.66976 -1.36511 1.83442
13 2.00000 -0.13648 -1.98137 0.40691 1.92583 -0.66976 -1.83442 0.92013 1.70884 -1.15336 -1.55142 1.36511 2.00000 -0.13648 0.40691 -0.66976 0.92013 -1.15336 1.36511 -1.55142 1.70884 -1.83442 1.92583 -1.98137
14 2.00000 -0.13648 -1.98137 0.40691 1.92583 -0.66976 -1.83442 0.92013 1.70884 -1.15336 -1.55142 1.36511 -2.00000 0.13648 -0.40691 0.66976 -0.92013 1.15336 -1.36511 1.55142 -1.70884 1.83442 -1.92583 1.98137
15 2.00000 -0.66976 -1.55142 1.70884 0.40691 -1.98137 0.92013 1.36511 -1.83442 -0.13648 1.92583 -1.15336 2.00000 -0.66976 1.70884 -1.98137 1.36511 -0.13648 -1.15336 1.92583 -1.83442 0.92013 0.40691 -1.55142
16 2.00000 -0.66976 -1.55142 1.70884 0.40691 -1.98137 0.92013 1.36511 -1.83442 -0.13648 1.92583 -1.15336 -2.00000 0.66976 -1.70884 1.98137 -1.36511 0.13648 1.15336 -1.92583 1.83442 -0.92013 -0.40691 1.55142
17 2.00000 -1.15336 -0.66976 1.92583 -1.55142 -0.13648 1.70884 -1.83442 0.40691 1.36511 -1.98137 0.92013 2.00000 -1.15336 1.92583 -0.13648 -1.83442 1.36511 0.92013 -1.98137 0.40691 1.70884 -1.55142 -0.66976
18 2.00000 -1.15336 -0.66976 1.92583 -1.55142 -0.13648 1.70884 -1.83442 0.40691 1.36511 -1.98137 0.92013 -2.00000 1.15336 -1.92583 0.13648 1.83442 -1.36511 -0.92013 1.98137 -0.40691 -1.70884 1.55142 0.66976
19 2.00000 -1.55142 0.40691 0.92013 -1.83442 1.92583 -1.15336 -0.13648 1.36511 -1.98137 1.70884 -0.66976 2.00000 -1.55142 0.92013 1.92583 -0.13648 -1.98137 -0.66976 1.70884 1.36511 -1.15336 -1.83442 0.40691
20 2.00000 -1.55142 0.40691 0.92013 -1.83442 1.92583 -1.15336 -0.13648 1.36511 -1.98137 1.70884 -0.66976 -2.00000 1.55142 -0.92013 -1.92583 0.13648 1.98137 0.66976 -1.70884 -1.36511 1.15336 1.83442 -0.40691
21 2.00000 -1.83442 1.36511 -0.66976 -0.13648 0.92013 -1.55142 1.92583 -1.98137 1.70884 -1.15336 0.40691 2.00000 -1.83442 -0.66976 0.92013 1.92583 1.70884 0.40691 -1.15336 -1.98137 -1.55142 -0.13648 1.36511
22 2.00000 -1.83442 1.36511 -0.66976 -0.13648 0.92013 -1.55142 1.92583 -1.98137 1.70884 -1.15336 0.40691 -2.00000 1.83442 0.66976 -0.92013 -1.92583 -1.70884 -0.40691 1.15336 1.98137 1.55142 0.13648 -1.36511
23 2.00000 -1.98137 1.92583 -1.83442 1.70884 -1.55142 1.36511 -1.15336 0.92013 -0.66976 0.40691 -0.13648 2.00000 -1.98137 -1.83442 -1.55142 -1.15336 -0.66976 -0.13648 0.40691 0.92013 1.36511 1.70884 1.92583
24 2.00000 -1.98137 1.92583 -1.83442 1.70884 -1.55142 1.36511 -1.15336 0.92013 -0.66976 0.40691 -0.13648 -2.00000 1.98137 1.83442 1.55142 1.15336 0.66976 0.13648 -0.40691 -0.92013 -1.36511 -1.70884 -1.92583

34
data/Symmetry/C23v Normal file
View File

@ -0,0 +1,34 @@
Group C23v
n 13
Irred Operation
1 A1 E
2 A2 C23
3 E1 C23^2
4 E2 C23^3
5 E3 C23^4
6 E4 C23^5
7 E5 C23^6
8 E6 C23^7
9 E7 C23^8
10 E8 C23^9
11 E9 C23^10
12 E10 C23^11
13 E11 sv
Table
1 2 3 4 5 6 7 8 9 10 11 12 13
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000
3 2.00000 1.92583 1.70884 1.36511 0.92013 0.40691 -0.13648 -0.66976 -1.15336 -1.55142 -1.83442 -1.98137 0.00000
4 2.00000 1.70884 0.92013 -0.13648 -1.15336 -1.83442 -1.98137 -1.55142 -0.66976 0.40691 1.36511 1.92583 0.00000
5 2.00000 1.36511 -0.13648 -1.55142 -1.98137 -1.15336 0.40691 1.70884 1.92583 0.92013 -0.66976 -1.83442 0.00000
6 2.00000 0.92013 -1.15336 -1.98137 -0.66976 1.36511 1.92583 0.40691 -1.55142 -1.83442 -0.13648 1.70884 0.00000
7 2.00000 0.40691 -1.83442 -1.15336 1.36511 1.70884 -0.66976 -1.98137 -0.13648 1.92583 0.92013 -1.55142 0.00000
8 2.00000 -0.13648 -1.98137 0.40691 1.92583 -0.66976 -1.83442 0.92013 1.70884 -1.15336 -1.55142 1.36511 0.00000
9 2.00000 -0.66976 -1.55142 1.70884 0.40691 -1.98137 0.92013 1.36511 -1.83442 -0.13648 1.92583 -1.15336 0.00000
10 2.00000 -1.15336 -0.66976 1.92583 -1.55142 -0.13648 1.70884 -1.83442 0.40691 1.36511 -1.98137 0.92013 0.00000
11 2.00000 -1.55142 0.40691 0.92013 -1.83442 1.92583 -1.15336 -0.13648 1.36511 -1.98137 1.70884 -0.66976 0.00000
12 2.00000 -1.83442 1.36511 -0.66976 -0.13648 0.92013 -1.55142 1.92583 -1.98137 1.70884 -1.15336 0.40691 0.00000
13 2.00000 -1.98137 1.92583 -1.83442 1.70884 -1.55142 1.36511 -1.15336 0.92013 -0.66976 0.40691 -0.13648 0.00000

34
data/Symmetry/C24 Normal file
View File

@ -0,0 +1,34 @@
Group C24
n 13
Irred Operation
1 A E
2 B C24
3 E1 C12
4 E2 C8
5 E3 C6
6 E4 C24^5
7 E5 C4
8 E6 C24^7
9 E7 C3
10 E8 C8^3
11 E9 C12^5
12 E10 C24^11
13 E11 C2
Table
1 2 3 4 5 6 7 8 9 10 11 12 13
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000
3 2.00000 1.93185 1.73205 1.41421 1.00000 0.51764 0.00000 -0.51764 -1.00000 -1.41421 -1.73205 -1.93185 -2.00000
4 2.00000 1.73205 1.00000 0.00000 -1.00000 -1.73205 -2.00000 -1.73205 -1.00000 0.00000 1.00000 1.73205 2.00000
5 2.00000 1.41421 0.00000 -1.41421 -2.00000 -1.41421 0.00000 1.41421 2.00000 1.41421 0.00000 -1.41421 -2.00000
6 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000
7 2.00000 0.51764 -1.73205 -1.41421 1.00000 1.93185 0.00000 -1.93185 -1.00000 1.41421 1.73205 -0.51764 -2.00000
8 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000
9 2.00000 -0.51764 -1.73205 1.41421 1.00000 -1.93185 0.00000 1.93185 -1.00000 -1.41421 1.73205 0.51764 -2.00000
10 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000
11 2.00000 -1.41421 0.00000 1.41421 -2.00000 1.41421 0.00000 -1.41421 2.00000 -1.41421 0.00000 1.41421 -2.00000
12 2.00000 -1.73205 1.00000 0.00000 -1.00000 1.73205 -2.00000 1.73205 -1.00000 0.00000 1.00000 -1.73205 2.00000
13 2.00000 -1.93185 1.73205 -1.41421 1.00000 -0.51764 0.00000 0.51764 -1.00000 1.41421 -1.73205 1.93185 -2.00000

60
data/Symmetry/C24h Normal file
View File

@ -0,0 +1,60 @@
Group C24h
n 26
Irred Operation
1 Ag E
2 Bg C24
3 E1g C12
4 E2g C8
5 E3g C6
6 E4g C24^5
7 E5g C4
8 E6g C24^7
9 E7g C3
10 E8g C8^3
11 E9g C12^5
12 E10g C24^11
13 E11g C2
14 Au i
15 Bu S24
16 E1u S12
17 E2u S8
18 E3u S6
19 E4u S24^5
20 E5u S4
21 E6u S24^7
22 E7u S3
23 E8u S8^3
24 E9u S12^5
25 E10u S24^11
26 E11u sh
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000
3 2.00000 1.93185 1.73205 1.41421 1.00000 0.51764 0.00000 -0.51764 -1.00000 -1.41421 -1.73205 -1.93185 -2.00000 2.00000 -1.93185 -1.73205 -1.41421 -1.00000 -0.51764 0.00000 0.51764 1.00000 1.41421 1.73205 1.93185 -2.00000
4 2.00000 1.73205 1.00000 0.00000 -1.00000 -1.73205 -2.00000 -1.73205 -1.00000 0.00000 1.00000 1.73205 2.00000 2.00000 1.73205 1.00000 0.00000 -1.00000 -1.73205 -2.00000 -1.73205 -1.00000 0.00000 1.00000 1.73205 2.00000
5 2.00000 1.41421 0.00000 -1.41421 -2.00000 -1.41421 0.00000 1.41421 2.00000 1.41421 0.00000 -1.41421 -2.00000 2.00000 -1.41421 0.00000 1.41421 2.00000 1.41421 0.00000 -1.41421 -2.00000 -1.41421 0.00000 1.41421 -2.00000
6 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000
7 2.00000 0.51764 -1.73205 -1.41421 1.00000 1.93185 0.00000 -1.93185 -1.00000 1.41421 1.73205 -0.51764 -2.00000 2.00000 -0.51764 1.73205 1.41421 -1.00000 -1.93185 0.00000 1.93185 1.00000 -1.41421 -1.73205 0.51764 -2.00000
8 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000
9 2.00000 -0.51764 -1.73205 1.41421 1.00000 -1.93185 0.00000 1.93185 -1.00000 -1.41421 1.73205 0.51764 -2.00000 2.00000 0.51764 1.73205 -1.41421 -1.00000 1.93185 0.00000 -1.93185 1.00000 1.41421 -1.73205 -0.51764 -2.00000
10 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000
11 2.00000 -1.41421 0.00000 1.41421 -2.00000 1.41421 0.00000 -1.41421 2.00000 -1.41421 0.00000 1.41421 -2.00000 2.00000 1.41421 0.00000 -1.41421 2.00000 -1.41421 0.00000 1.41421 -2.00000 1.41421 0.00000 -1.41421 -2.00000
12 2.00000 -1.73205 1.00000 0.00000 -1.00000 1.73205 -2.00000 1.73205 -1.00000 0.00000 1.00000 -1.73205 2.00000 2.00000 -1.73205 1.00000 0.00000 -1.00000 1.73205 -2.00000 1.73205 -1.00000 0.00000 1.00000 -1.73205 2.00000
13 2.00000 -1.93185 1.73205 -1.41421 1.00000 -0.51764 0.00000 0.51764 -1.00000 1.41421 -1.73205 1.93185 -2.00000 2.00000 1.93185 -1.73205 1.41421 -1.00000 0.51764 0.00000 -0.51764 1.00000 -1.41421 1.73205 -1.93185 -2.00000
14 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000
15 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000
16 2.00000 1.93185 1.73205 1.41421 1.00000 0.51764 0.00000 -0.51764 -1.00000 -1.41421 -1.73205 -1.93185 -2.00000 -2.00000 1.93185 1.73205 1.41421 1.00000 0.51764 0.00000 -0.51764 -1.00000 -1.41421 -1.73205 -1.93185 2.00000
17 2.00000 1.73205 1.00000 0.00000 -1.00000 -1.73205 -2.00000 -1.73205 -1.00000 0.00000 1.00000 1.73205 2.00000 -2.00000 -1.73205 -1.00000 0.00000 1.00000 1.73205 2.00000 1.73205 1.00000 0.00000 -1.00000 -1.73205 -2.00000
18 2.00000 1.41421 0.00000 -1.41421 -2.00000 -1.41421 0.00000 1.41421 2.00000 1.41421 0.00000 -1.41421 -2.00000 -2.00000 1.41421 0.00000 -1.41421 -2.00000 -1.41421 0.00000 1.41421 2.00000 1.41421 0.00000 -1.41421 2.00000
19 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 -2.00000 -1.00000 1.00000 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 1.00000 -1.00000 -2.00000
20 2.00000 0.51764 -1.73205 -1.41421 1.00000 1.93185 0.00000 -1.93185 -1.00000 1.41421 1.73205 -0.51764 -2.00000 -2.00000 0.51764 -1.73205 -1.41421 1.00000 1.93185 0.00000 -1.93185 -1.00000 1.41421 1.73205 -0.51764 2.00000
21 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000
22 2.00000 -0.51764 -1.73205 1.41421 1.00000 -1.93185 0.00000 1.93185 -1.00000 -1.41421 1.73205 0.51764 -2.00000 -2.00000 -0.51764 -1.73205 1.41421 1.00000 -1.93185 0.00000 1.93185 -1.00000 -1.41421 1.73205 0.51764 2.00000
23 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -2.00000 1.00000 1.00000 -2.00000 1.00000 1.00000 -2.00000 1.00000 1.00000 -2.00000 1.00000 1.00000 -2.00000
24 2.00000 -1.41421 0.00000 1.41421 -2.00000 1.41421 0.00000 -1.41421 2.00000 -1.41421 0.00000 1.41421 -2.00000 -2.00000 -1.41421 0.00000 1.41421 -2.00000 1.41421 0.00000 -1.41421 2.00000 -1.41421 0.00000 1.41421 2.00000
25 2.00000 -1.73205 1.00000 0.00000 -1.00000 1.73205 -2.00000 1.73205 -1.00000 0.00000 1.00000 -1.73205 2.00000 -2.00000 1.73205 -1.00000 0.00000 1.00000 -1.73205 2.00000 -1.73205 1.00000 0.00000 -1.00000 1.73205 -2.00000
26 2.00000 -1.93185 1.73205 -1.41421 1.00000 -0.51764 0.00000 0.51764 -1.00000 1.41421 -1.73205 1.93185 -2.00000 -2.00000 -1.93185 1.73205 -1.41421 1.00000 -0.51764 0.00000 0.51764 -1.00000 1.41421 -1.73205 1.93185 2.00000

38
data/Symmetry/C24v Normal file
View File

@ -0,0 +1,38 @@
Group C24v
n 15
Irred Operation
1 A1 E
2 A2 C24
3 B1 C12
4 B2 C8
5 E1 C6
6 E2 C24^5
7 E3 C4
8 E4 C24^7
9 E5 C3
10 E6 C8^3
11 E7 C12^5
12 E8 C24^11
13 E9 C2
14 E10 sv
15 E11 sd
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000
3 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000 -1.00000
4 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000
5 2.00000 1.93185 1.73205 1.41421 1.00000 0.51764 0.00000 -0.51764 -1.00000 -1.41421 -1.73205 -1.93185 -2.00000 0.00000 0.00000
6 2.00000 1.73205 1.00000 0.00000 -1.00000 -1.73205 -2.00000 -1.73205 -1.00000 0.00000 1.00000 1.73205 2.00000 0.00000 0.00000
7 2.00000 1.41421 0.00000 -1.41421 -2.00000 -1.41421 0.00000 1.41421 2.00000 1.41421 0.00000 -1.41421 -2.00000 0.00000 0.00000
8 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 0.00000 0.00000
9 2.00000 0.51764 -1.73205 -1.41421 1.00000 1.93185 0.00000 -1.93185 -1.00000 1.41421 1.73205 -0.51764 -2.00000 0.00000 0.00000
10 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 0.00000
11 2.00000 -0.51764 -1.73205 1.41421 1.00000 -1.93185 0.00000 1.93185 -1.00000 -1.41421 1.73205 0.51764 -2.00000 0.00000 0.00000
12 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 0.00000 0.00000
13 2.00000 -1.41421 0.00000 1.41421 -2.00000 1.41421 0.00000 -1.41421 2.00000 -1.41421 0.00000 1.41421 -2.00000 0.00000 0.00000
14 2.00000 -1.73205 1.00000 0.00000 -1.00000 1.73205 -2.00000 1.73205 -1.00000 0.00000 1.00000 -1.73205 2.00000 0.00000 0.00000
15 2.00000 -1.93185 1.73205 -1.41421 1.00000 -0.51764 0.00000 0.51764 -1.00000 1.41421 -1.73205 1.93185 -2.00000 0.00000 0.00000

34
data/Symmetry/C25 Normal file
View File

@ -0,0 +1,34 @@
Group C25
n 13
Irred Operation
1 A E
2 E1 C25
3 E2 C25^2
4 E3 C25^3
5 E4 C25^4
6 E5 C5
7 E6 C25^6
8 E7 C25^7
9 E8 C25^8
10 E9 C25^9
11 E10 C5^2
12 E11 C25^11
13 E12 C25^12
Table
1 2 3 4 5 6 7 8 9 10 11 12 13
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 2.00000 1.93717 1.75261 1.45794 1.07165 0.61803 0.12558 -0.37476 -0.85156 -1.27485 -1.61803 -1.85955 -1.98423
3 2.00000 1.75261 1.07165 0.12558 -0.85156 -1.61803 -1.98423 -1.85955 -1.27485 -0.37476 0.61803 1.45794 1.93717
4 2.00000 1.45794 0.12558 -1.27485 -1.98423 -1.61803 -0.37476 1.07165 1.93717 1.75261 0.61803 -0.85156 -1.85955
5 2.00000 1.07165 -0.85156 -1.98423 -1.27485 0.61803 1.93717 1.45794 -0.37476 -1.85955 -1.61803 0.12558 1.75261
6 2.00000 0.61803 -1.61803 -1.61803 0.61803 2.00000 0.61803 -1.61803 -1.61803 0.61803 2.00000 0.61803 -1.61803
7 2.00000 0.12558 -1.98423 -0.37476 1.93717 0.61803 -1.85955 -0.85156 1.75261 1.07165 -1.61803 -1.27485 1.45794
8 2.00000 -0.37476 -1.85955 1.07165 1.45794 -1.61803 -0.85156 1.93717 0.12558 -1.98423 0.61803 1.75261 -1.27485
9 2.00000 -0.85156 -1.27485 1.93717 -0.37476 -1.61803 1.75261 0.12558 -1.85955 1.45794 0.61803 -1.98423 1.07165
10 2.00000 -1.27485 -0.37476 1.75261 -1.85955 0.61803 1.07165 -1.98423 1.45794 0.12558 -1.61803 1.93717 -0.85156
11 2.00000 -1.61803 0.61803 0.61803 -1.61803 2.00000 -1.61803 0.61803 0.61803 -1.61803 2.00000 -1.61803 0.61803
12 2.00000 -1.85955 1.45794 -0.85156 0.12558 0.61803 -1.27485 1.75261 -1.98423 1.93717 -1.61803 1.07165 -0.37476
13 2.00000 -1.98423 1.93717 -1.85955 1.75261 -1.61803 1.45794 -1.27485 1.07165 -0.85156 0.61803 -0.37476 0.12558

60
data/Symmetry/C25h Normal file
View File

@ -0,0 +1,60 @@
Group C25h
n 26
Irred Operation
1 A' E
2 A" C25
3 E1' C25^2
4 E1" C25^3
5 E2' C25^4
6 E2" C5
7 E3' C25^6
8 E3" C25^7
9 E4' C25^8
10 E4" C25^9
11 E5' C5^2
12 E5" C25^11
13 E6' C25^12
14 E6" sh
15 E7' S25
16 E7" S25^3
17 E8' S5
18 E8" S25^7
19 E9' S25^9
20 E9" S25^11
21 E10' S25^13
22 E10" S5^3
23 E11' S25^17
24 E11" S25^19
25 E12' S25^21
26 E12" S25^23
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000
3 2.00000 1.93717 1.75261 1.45794 1.07165 0.61803 0.12558 -0.37476 -0.85156 -1.27485 -1.61803 -1.85955 -1.98423 2.00000 1.93717 1.45794 0.61803 -0.37476 -1.27485 -1.85955 -1.98423 -1.61803 -0.85156 0.12558 1.07165 1.75261
4 2.00000 1.93717 1.75261 1.45794 1.07165 0.61803 0.12558 -0.37476 -0.85156 -1.27485 -1.61803 -1.85955 -1.98423 -2.00000 -1.93717 -1.45794 -0.61803 0.37476 1.27485 1.85955 1.98423 1.61803 0.85156 -0.12558 -1.07165 -1.75261
5 2.00000 1.75261 1.07165 0.12558 -0.85156 -1.61803 -1.98423 -1.85955 -1.27485 -0.37476 0.61803 1.45794 1.93717 2.00000 1.75261 0.12558 -1.61803 -1.85955 -0.37476 1.45794 1.93717 0.61803 -1.27485 -1.98423 -0.85156 1.07165
6 2.00000 1.75261 1.07165 0.12558 -0.85156 -1.61803 -1.98423 -1.85955 -1.27485 -0.37476 0.61803 1.45794 1.93717 -2.00000 -1.75261 -0.12558 1.61803 1.85955 0.37476 -1.45794 -1.93717 -0.61803 1.27485 1.98423 0.85156 -1.07165
7 2.00000 1.45794 0.12558 -1.27485 -1.98423 -1.61803 -0.37476 1.07165 1.93717 1.75261 0.61803 -0.85156 -1.85955 2.00000 1.45794 -1.27485 -1.61803 1.07165 1.75261 -0.85156 -1.85955 0.61803 1.93717 -0.37476 -1.98423 0.12558
8 2.00000 1.45794 0.12558 -1.27485 -1.98423 -1.61803 -0.37476 1.07165 1.93717 1.75261 0.61803 -0.85156 -1.85955 -2.00000 -1.45794 1.27485 1.61803 -1.07165 -1.75261 0.85156 1.85955 -0.61803 -1.93717 0.37476 1.98423 -0.12558
9 2.00000 1.07165 -0.85156 -1.98423 -1.27485 0.61803 1.93717 1.45794 -0.37476 -1.85955 -1.61803 0.12558 1.75261 2.00000 1.07165 -1.98423 0.61803 1.45794 -1.85955 0.12558 1.75261 -1.61803 -0.37476 1.93717 -1.27485 -0.85156
10 2.00000 1.07165 -0.85156 -1.98423 -1.27485 0.61803 1.93717 1.45794 -0.37476 -1.85955 -1.61803 0.12558 1.75261 -2.00000 -1.07165 1.98423 -0.61803 -1.45794 1.85955 -0.12558 -1.75261 1.61803 0.37476 -1.93717 1.27485 0.85156
11 2.00000 0.61803 -1.61803 -1.61803 0.61803 2.00000 0.61803 -1.61803 -1.61803 0.61803 2.00000 0.61803 -1.61803 2.00000 0.61803 -1.61803 2.00000 -1.61803 0.61803 0.61803 -1.61803 2.00000 -1.61803 0.61803 0.61803 -1.61803
12 2.00000 0.61803 -1.61803 -1.61803 0.61803 2.00000 0.61803 -1.61803 -1.61803 0.61803 2.00000 0.61803 -1.61803 -2.00000 -0.61803 1.61803 -2.00000 1.61803 -0.61803 -0.61803 1.61803 -2.00000 1.61803 -0.61803 -0.61803 1.61803
13 2.00000 0.12558 -1.98423 -0.37476 1.93717 0.61803 -1.85955 -0.85156 1.75261 1.07165 -1.61803 -1.27485 1.45794 2.00000 0.12558 -0.37476 0.61803 -0.85156 1.07165 -1.27485 1.45794 -1.61803 1.75261 -1.85955 1.93717 -1.98423
14 2.00000 0.12558 -1.98423 -0.37476 1.93717 0.61803 -1.85955 -0.85156 1.75261 1.07165 -1.61803 -1.27485 1.45794 -2.00000 -0.12558 0.37476 -0.61803 0.85156 -1.07165 1.27485 -1.45794 1.61803 -1.75261 1.85955 -1.93717 1.98423
15 2.00000 -0.37476 -1.85955 1.07165 1.45794 -1.61803 -0.85156 1.93717 0.12558 -1.98423 0.61803 1.75261 -1.27485 2.00000 -0.37476 1.07165 -1.61803 1.93717 -1.98423 1.75261 -1.27485 0.61803 0.12558 -0.85156 1.45794 -1.85955
16 2.00000 -0.37476 -1.85955 1.07165 1.45794 -1.61803 -0.85156 1.93717 0.12558 -1.98423 0.61803 1.75261 -1.27485 -2.00000 0.37476 -1.07165 1.61803 -1.93717 1.98423 -1.75261 1.27485 -0.61803 -0.12558 0.85156 -1.45794 1.85955
17 2.00000 -0.85156 -1.27485 1.93717 -0.37476 -1.61803 1.75261 0.12558 -1.85955 1.45794 0.61803 -1.98423 1.07165 2.00000 -0.85156 1.93717 -1.61803 0.12558 1.45794 -1.98423 1.07165 0.61803 -1.85955 1.75261 -0.37476 -1.27485
18 2.00000 -0.85156 -1.27485 1.93717 -0.37476 -1.61803 1.75261 0.12558 -1.85955 1.45794 0.61803 -1.98423 1.07165 -2.00000 0.85156 -1.93717 1.61803 -0.12558 -1.45794 1.98423 -1.07165 -0.61803 1.85955 -1.75261 0.37476 1.27485
19 2.00000 -1.27485 -0.37476 1.75261 -1.85955 0.61803 1.07165 -1.98423 1.45794 0.12558 -1.61803 1.93717 -0.85156 2.00000 -1.27485 1.75261 0.61803 -1.98423 0.12558 1.93717 -0.85156 -1.61803 1.45794 1.07165 -1.85955 -0.37476
20 2.00000 -1.27485 -0.37476 1.75261 -1.85955 0.61803 1.07165 -1.98423 1.45794 0.12558 -1.61803 1.93717 -0.85156 -2.00000 1.27485 -1.75261 -0.61803 1.98423 -0.12558 -1.93717 0.85156 1.61803 -1.45794 -1.07165 1.85955 0.37476
21 2.00000 -1.61803 0.61803 0.61803 -1.61803 2.00000 -1.61803 0.61803 0.61803 -1.61803 2.00000 -1.61803 0.61803 2.00000 -1.61803 0.61803 2.00000 0.61803 -1.61803 -1.61803 0.61803 2.00000 0.61803 -1.61803 -1.61803 0.61803
22 2.00000 -1.61803 0.61803 0.61803 -1.61803 2.00000 -1.61803 0.61803 0.61803 -1.61803 2.00000 -1.61803 0.61803 -2.00000 1.61803 -0.61803 -2.00000 -0.61803 1.61803 1.61803 -0.61803 -2.00000 -0.61803 1.61803 1.61803 -0.61803
23 2.00000 -1.85955 1.45794 -0.85156 0.12558 0.61803 -1.27485 1.75261 -1.98423 1.93717 -1.61803 1.07165 -0.37476 2.00000 -1.85955 -0.85156 0.61803 1.75261 1.93717 1.07165 -0.37476 -1.61803 -1.98423 -1.27485 0.12558 1.45794
24 2.00000 -1.85955 1.45794 -0.85156 0.12558 0.61803 -1.27485 1.75261 -1.98423 1.93717 -1.61803 1.07165 -0.37476 -2.00000 1.85955 0.85156 -0.61803 -1.75261 -1.93717 -1.07165 0.37476 1.61803 1.98423 1.27485 -0.12558 -1.45794
25 2.00000 -1.98423 1.93717 -1.85955 1.75261 -1.61803 1.45794 -1.27485 1.07165 -0.85156 0.61803 -0.37476 0.12558 2.00000 -1.98423 -1.85955 -1.61803 -1.27485 -0.85156 -0.37476 0.12558 0.61803 1.07165 1.45794 1.75261 1.93717
26 2.00000 -1.98423 1.93717 -1.85955 1.75261 -1.61803 1.45794 -1.27485 1.07165 -0.85156 0.61803 -0.37476 0.12558 -2.00000 1.98423 1.85955 1.61803 1.27485 0.85156 0.37476 -0.12558 -0.61803 -1.07165 -1.45794 -1.75261 -1.93717

36
data/Symmetry/C25v Normal file
View File

@ -0,0 +1,36 @@
Group C25v
n 14
Irred Operation
1 A1 E
2 A2 C25
3 E1 C25^2
4 E2 C25^3
5 E3 C25^4
6 E4 C5
7 E5 C25^6
8 E6 C25^7
9 E7 C25^8
10 E8 C25^9
11 E9 C5^2
12 E10 C25^11
13 E11 C25^12
14 E12 sv
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000
3 2.00000 1.93717 1.75261 1.45794 1.07165 0.61803 0.12558 -0.37476 -0.85156 -1.27485 -1.61803 -1.85955 -1.98423 0.00000
4 2.00000 1.75261 1.07165 0.12558 -0.85156 -1.61803 -1.98423 -1.85955 -1.27485 -0.37476 0.61803 1.45794 1.93717 0.00000
5 2.00000 1.45794 0.12558 -1.27485 -1.98423 -1.61803 -0.37476 1.07165 1.93717 1.75261 0.61803 -0.85156 -1.85955 0.00000
6 2.00000 1.07165 -0.85156 -1.98423 -1.27485 0.61803 1.93717 1.45794 -0.37476 -1.85955 -1.61803 0.12558 1.75261 0.00000
7 2.00000 0.61803 -1.61803 -1.61803 0.61803 2.00000 0.61803 -1.61803 -1.61803 0.61803 2.00000 0.61803 -1.61803 0.00000
8 2.00000 0.12558 -1.98423 -0.37476 1.93717 0.61803 -1.85955 -0.85156 1.75261 1.07165 -1.61803 -1.27485 1.45794 0.00000
9 2.00000 -0.37476 -1.85955 1.07165 1.45794 -1.61803 -0.85156 1.93717 0.12558 -1.98423 0.61803 1.75261 -1.27485 0.00000
10 2.00000 -0.85156 -1.27485 1.93717 -0.37476 -1.61803 1.75261 0.12558 -1.85955 1.45794 0.61803 -1.98423 1.07165 0.00000
11 2.00000 -1.27485 -0.37476 1.75261 -1.85955 0.61803 1.07165 -1.98423 1.45794 0.12558 -1.61803 1.93717 -0.85156 0.00000
12 2.00000 -1.61803 0.61803 0.61803 -1.61803 2.00000 -1.61803 0.61803 0.61803 -1.61803 2.00000 -1.61803 0.61803 0.00000
13 2.00000 -1.85955 1.45794 -0.85156 0.12558 0.61803 -1.27485 1.75261 -1.98423 1.93717 -1.61803 1.07165 -0.37476 0.00000
14 2.00000 -1.98423 1.93717 -1.85955 1.75261 -1.61803 1.45794 -1.27485 1.07165 -0.85156 0.61803 -0.37476 0.12558 0.00000

36
data/Symmetry/C26 Normal file
View File

@ -0,0 +1,36 @@
Group C26
n 14
Irred Operation
1 A E
2 B C26
3 E1 C13
4 E2 C26^3
5 E3 C13^2
6 E4 C26^5
7 E5 C13^3
8 E6 C26^7
9 E7 C13^4
10 E8 C26^9
11 E9 C13^5
12 E10 C26^11
13 E11 C13^6
14 E12 C2
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000
3 2.00000 1.94188 1.77091 1.49702 1.13613 0.70921 0.24107 -0.24107 -0.70921 -1.13613 -1.49702 -1.77091 -1.94188 -2.00000
4 2.00000 1.77091 1.13613 0.24107 -0.70921 -1.49702 -1.94188 -1.94188 -1.49702 -0.70921 0.24107 1.13613 1.77091 2.00000
5 2.00000 1.49702 0.24107 -1.13613 -1.94188 -1.77091 -0.70921 0.70921 1.77091 1.94188 1.13613 -0.24107 -1.49702 -2.00000
6 2.00000 1.13613 -0.70921 -1.94188 -1.49702 0.24107 1.77091 1.77091 0.24107 -1.49702 -1.94188 -0.70921 1.13613 2.00000
7 2.00000 0.70921 -1.49702 -1.77091 0.24107 1.94188 1.13613 -1.13613 -1.94188 -0.24107 1.77091 1.49702 -0.70921 -2.00000
8 2.00000 0.24107 -1.94188 -0.70921 1.77091 1.13613 -1.49702 -1.49702 1.13613 1.77091 -0.70921 -1.94188 0.24107 2.00000
9 2.00000 -0.24107 -1.94188 0.70921 1.77091 -1.13613 -1.49702 1.49702 1.13613 -1.77091 -0.70921 1.94188 0.24107 -2.00000
10 2.00000 -0.70921 -1.49702 1.77091 0.24107 -1.94188 1.13613 1.13613 -1.94188 0.24107 1.77091 -1.49702 -0.70921 2.00000
11 2.00000 -1.13613 -0.70921 1.94188 -1.49702 -0.24107 1.77091 -1.77091 0.24107 1.49702 -1.94188 0.70921 1.13613 -2.00000
12 2.00000 -1.49702 0.24107 1.13613 -1.94188 1.77091 -0.70921 -0.70921 1.77091 -1.94188 1.13613 0.24107 -1.49702 2.00000
13 2.00000 -1.77091 1.13613 -0.24107 -0.70921 1.49702 -1.94188 1.94188 -1.49702 0.70921 0.24107 -1.13613 1.77091 -2.00000
14 2.00000 -1.94188 1.77091 -1.49702 1.13613 -0.70921 0.24107 0.24107 -0.70921 1.13613 -1.49702 1.77091 -1.94188 2.00000

64
data/Symmetry/C26h Normal file
View File

@ -0,0 +1,64 @@
Group C26h
n 28
Irred Operation
1 Ag E
2 Bg C26
3 E1g C13
4 E2g C26^3
5 E3g C13^2
6 E4g C26^5
7 E5g C13^3
8 E6g C26^7
9 E7g C13^4
10 E8g C26^9
11 E9g C13^5
12 E10g C26^11
13 E11g C13^6
14 E12g C2
15 Au i
16 Bu S26
17 E1u S13
18 E2u S26^3
19 E3u S13^2
20 E4u S26^5
21 E5u S13^3
22 E6u S26^7
23 E7u S13^4
24 E8u S26^9
25 E9u S13^5
26 E10u S26^11
27 E11u S13^6
28 E12u sh
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 -1.00000
3 2.00000 1.94188 1.77091 1.49702 1.13613 0.70921 0.24107 -0.24107 -0.70921 -1.13613 -1.49702 -1.77091 -1.94188 -2.00000 2.00000 -1.94188 -1.77091 -1.49702 -1.13613 -0.70921 -0.24107 0.24107 0.70921 1.13613 1.49702 1.77091 1.94188 -2.00000
4 2.00000 1.77091 1.13613 0.24107 -0.70921 -1.49702 -1.94188 -1.94188 -1.49702 -0.70921 0.24107 1.13613 1.77091 2.00000 2.00000 1.77091 1.13613 0.24107 -0.70921 -1.49702 -1.94188 -1.94188 -1.49702 -0.70921 0.24107 1.13613 1.77091 2.00000
5 2.00000 1.49702 0.24107 -1.13613 -1.94188 -1.77091 -0.70921 0.70921 1.77091 1.94188 1.13613 -0.24107 -1.49702 -2.00000 2.00000 -1.49702 -0.24107 1.13613 1.94188 1.77091 0.70921 -0.70921 -1.77091 -1.94188 -1.13613 0.24107 1.49702 -2.00000
6 2.00000 1.13613 -0.70921 -1.94188 -1.49702 0.24107 1.77091 1.77091 0.24107 -1.49702 -1.94188 -0.70921 1.13613 2.00000 2.00000 1.13613 -0.70921 -1.94188 -1.49702 0.24107 1.77091 1.77091 0.24107 -1.49702 -1.94188 -0.70921 1.13613 2.00000
7 2.00000 0.70921 -1.49702 -1.77091 0.24107 1.94188 1.13613 -1.13613 -1.94188 -0.24107 1.77091 1.49702 -0.70921 -2.00000 2.00000 -0.70921 1.49702 1.77091 -0.24107 -1.94188 -1.13613 1.13613 1.94188 0.24107 -1.77091 -1.49702 0.70921 -2.00000
8 2.00000 0.24107 -1.94188 -0.70921 1.77091 1.13613 -1.49702 -1.49702 1.13613 1.77091 -0.70921 -1.94188 0.24107 2.00000 2.00000 0.24107 -1.94188 -0.70921 1.77091 1.13613 -1.49702 -1.49702 1.13613 1.77091 -0.70921 -1.94188 0.24107 2.00000
9 2.00000 -0.24107 -1.94188 0.70921 1.77091 -1.13613 -1.49702 1.49702 1.13613 -1.77091 -0.70921 1.94188 0.24107 -2.00000 2.00000 0.24107 1.94188 -0.70921 -1.77091 1.13613 1.49702 -1.49702 -1.13613 1.77091 0.70921 -1.94188 -0.24107 -2.00000
10 2.00000 -0.70921 -1.49702 1.77091 0.24107 -1.94188 1.13613 1.13613 -1.94188 0.24107 1.77091 -1.49702 -0.70921 2.00000 2.00000 -0.70921 -1.49702 1.77091 0.24107 -1.94188 1.13613 1.13613 -1.94188 0.24107 1.77091 -1.49702 -0.70921 2.00000
11 2.00000 -1.13613 -0.70921 1.94188 -1.49702 -0.24107 1.77091 -1.77091 0.24107 1.49702 -1.94188 0.70921 1.13613 -2.00000 2.00000 1.13613 0.70921 -1.94188 1.49702 0.24107 -1.77091 1.77091 -0.24107 -1.49702 1.94188 -0.70921 -1.13613 -2.00000
12 2.00000 -1.49702 0.24107 1.13613 -1.94188 1.77091 -0.70921 -0.70921 1.77091 -1.94188 1.13613 0.24107 -1.49702 2.00000 2.00000 -1.49702 0.24107 1.13613 -1.94188 1.77091 -0.70921 -0.70921 1.77091 -1.94188 1.13613 0.24107 -1.49702 2.00000
13 2.00000 -1.77091 1.13613 -0.24107 -0.70921 1.49702 -1.94188 1.94188 -1.49702 0.70921 0.24107 -1.13613 1.77091 -2.00000 2.00000 1.77091 -1.13613 0.24107 0.70921 -1.49702 1.94188 -1.94188 1.49702 -0.70921 -0.24107 1.13613 -1.77091 -2.00000
14 2.00000 -1.94188 1.77091 -1.49702 1.13613 -0.70921 0.24107 0.24107 -0.70921 1.13613 -1.49702 1.77091 -1.94188 2.00000 2.00000 -1.94188 1.77091 -1.49702 1.13613 -0.70921 0.24107 0.24107 -0.70921 1.13613 -1.49702 1.77091 -1.94188 2.00000
15 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000
16 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 -1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000
17 2.00000 1.94188 1.77091 1.49702 1.13613 0.70921 0.24107 -0.24107 -0.70921 -1.13613 -1.49702 -1.77091 -1.94188 -2.00000 -2.00000 1.94188 1.77091 1.49702 1.13613 0.70921 0.24107 -0.24107 -0.70921 -1.13613 -1.49702 -1.77091 -1.94188 2.00000
18 2.00000 1.77091 1.13613 0.24107 -0.70921 -1.49702 -1.94188 -1.94188 -1.49702 -0.70921 0.24107 1.13613 1.77091 2.00000 -2.00000 -1.77091 -1.13613 -0.24107 0.70921 1.49702 1.94188 1.94188 1.49702 0.70921 -0.24107 -1.13613 -1.77091 -2.00000
19 2.00000 1.49702 0.24107 -1.13613 -1.94188 -1.77091 -0.70921 0.70921 1.77091 1.94188 1.13613 -0.24107 -1.49702 -2.00000 -2.00000 1.49702 0.24107 -1.13613 -1.94188 -1.77091 -0.70921 0.70921 1.77091 1.94188 1.13613 -0.24107 -1.49702 2.00000
20 2.00000 1.13613 -0.70921 -1.94188 -1.49702 0.24107 1.77091 1.77091 0.24107 -1.49702 -1.94188 -0.70921 1.13613 2.00000 -2.00000 -1.13613 0.70921 1.94188 1.49702 -0.24107 -1.77091 -1.77091 -0.24107 1.49702 1.94188 0.70921 -1.13613 -2.00000
21 2.00000 0.70921 -1.49702 -1.77091 0.24107 1.94188 1.13613 -1.13613 -1.94188 -0.24107 1.77091 1.49702 -0.70921 -2.00000 -2.00000 0.70921 -1.49702 -1.77091 0.24107 1.94188 1.13613 -1.13613 -1.94188 -0.24107 1.77091 1.49702 -0.70921 2.00000
22 2.00000 0.24107 -1.94188 -0.70921 1.77091 1.13613 -1.49702 -1.49702 1.13613 1.77091 -0.70921 -1.94188 0.24107 2.00000 -2.00000 -0.24107 1.94188 0.70921 -1.77091 -1.13613 1.49702 1.49702 -1.13613 -1.77091 0.70921 1.94188 -0.24107 -2.00000
23 2.00000 -0.24107 -1.94188 0.70921 1.77091 -1.13613 -1.49702 1.49702 1.13613 -1.77091 -0.70921 1.94188 0.24107 -2.00000 -2.00000 -0.24107 -1.94188 0.70921 1.77091 -1.13613 -1.49702 1.49702 1.13613 -1.77091 -0.70921 1.94188 0.24107 2.00000
24 2.00000 -0.70921 -1.49702 1.77091 0.24107 -1.94188 1.13613 1.13613 -1.94188 0.24107 1.77091 -1.49702 -0.70921 2.00000 -2.00000 0.70921 1.49702 -1.77091 -0.24107 1.94188 -1.13613 -1.13613 1.94188 -0.24107 -1.77091 1.49702 0.70921 -2.00000
25 2.00000 -1.13613 -0.70921 1.94188 -1.49702 -0.24107 1.77091 -1.77091 0.24107 1.49702 -1.94188 0.70921 1.13613 -2.00000 -2.00000 -1.13613 -0.70921 1.94188 -1.49702 -0.24107 1.77091 -1.77091 0.24107 1.49702 -1.94188 0.70921 1.13613 2.00000
26 2.00000 -1.49702 0.24107 1.13613 -1.94188 1.77091 -0.70921 -0.70921 1.77091 -1.94188 1.13613 0.24107 -1.49702 2.00000 -2.00000 1.49702 -0.24107 -1.13613 1.94188 -1.77091 0.70921 0.70921 -1.77091 1.94188 -1.13613 -0.24107 1.49702 -2.00000
27 2.00000 -1.77091 1.13613 -0.24107 -0.70921 1.49702 -1.94188 1.94188 -1.49702 0.70921 0.24107 -1.13613 1.77091 -2.00000 -2.00000 -1.77091 1.13613 -0.24107 -0.70921 1.49702 -1.94188 1.94188 -1.49702 0.70921 0.24107 -1.13613 1.77091 2.00000
28 2.00000 -1.94188 1.77091 -1.49702 1.13613 -0.70921 0.24107 0.24107 -0.70921 1.13613 -1.49702 1.77091 -1.94188 2.00000 -2.00000 1.94188 -1.77091 1.49702 -1.13613 0.70921 -0.24107 -0.24107 0.70921 -1.13613 1.49702 -1.77091 1.94188 -2.00000

40
data/Symmetry/C26v Normal file
View File

@ -0,0 +1,40 @@
Group C26v
n 16
Irred Operation
1 A1 E
2 A2 C26
3 B1 C13
4 B2 C26^3
5 E1 C13^2
6 E2 C26^5
7 E3 C13^3
8 E4 C26^7
9 E5 C13^4
10 E6 C26^9
11 E7 C13^5
12 E8 C26^11
13 E9 C13^6
14 E10 C2
15 E11 sv
16 E12 sd
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000
3 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000
4 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 -1.00000 1.00000
5 2.00000 1.94188 1.77091 1.49702 1.13613 0.70921 0.24107 -0.24107 -0.70921 -1.13613 -1.49702 -1.77091 -1.94188 -2.00000 0.00000 0.00000
6 2.00000 1.77091 1.13613 0.24107 -0.70921 -1.49702 -1.94188 -1.94188 -1.49702 -0.70921 0.24107 1.13613 1.77091 2.00000 0.00000 0.00000
7 2.00000 1.49702 0.24107 -1.13613 -1.94188 -1.77091 -0.70921 0.70921 1.77091 1.94188 1.13613 -0.24107 -1.49702 -2.00000 0.00000 0.00000
8 2.00000 1.13613 -0.70921 -1.94188 -1.49702 0.24107 1.77091 1.77091 0.24107 -1.49702 -1.94188 -0.70921 1.13613 2.00000 0.00000 0.00000
9 2.00000 0.70921 -1.49702 -1.77091 0.24107 1.94188 1.13613 -1.13613 -1.94188 -0.24107 1.77091 1.49702 -0.70921 -2.00000 0.00000 0.00000
10 2.00000 0.24107 -1.94188 -0.70921 1.77091 1.13613 -1.49702 -1.49702 1.13613 1.77091 -0.70921 -1.94188 0.24107 2.00000 0.00000 0.00000
11 2.00000 -0.24107 -1.94188 0.70921 1.77091 -1.13613 -1.49702 1.49702 1.13613 -1.77091 -0.70921 1.94188 0.24107 -2.00000 0.00000 0.00000
12 2.00000 -0.70921 -1.49702 1.77091 0.24107 -1.94188 1.13613 1.13613 -1.94188 0.24107 1.77091 -1.49702 -0.70921 2.00000 0.00000 0.00000
13 2.00000 -1.13613 -0.70921 1.94188 -1.49702 -0.24107 1.77091 -1.77091 0.24107 1.49702 -1.94188 0.70921 1.13613 -2.00000 0.00000 0.00000
14 2.00000 -1.49702 0.24107 1.13613 -1.94188 1.77091 -0.70921 -0.70921 1.77091 -1.94188 1.13613 0.24107 -1.49702 2.00000 0.00000 0.00000
15 2.00000 -1.77091 1.13613 -0.24107 -0.70921 1.49702 -1.94188 1.94188 -1.49702 0.70921 0.24107 -1.13613 1.77091 -2.00000 0.00000 0.00000
16 2.00000 -1.94188 1.77091 -1.49702 1.13613 -0.70921 0.24107 0.24107 -0.70921 1.13613 -1.49702 1.77091 -1.94188 2.00000 0.00000 0.00000

36
data/Symmetry/C27 Normal file
View File

@ -0,0 +1,36 @@
Group C27
n 14
Irred Operation
1 A E
2 E1 C27
3 E2 C27^2
4 E3 C9
5 E4 C27^4
6 E5 C27^5
7 E6 C9^2
8 E7 C27^7
9 E8 C27^8
10 E9 C3
11 E10 C27^10
12 E11 C27^11
13 E12 C9^4
14 E13 C27^13
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 2.00000 1.94609 1.78727 1.53209 1.19432 0.79216 0.34730 -0.11629 -0.57361 -1.00000 -1.37248 -1.67098 -1.87939 -1.98648
3 2.00000 1.78727 1.19432 0.34730 -0.57361 -1.37248 -1.87939 -1.98648 -1.67098 -1.00000 -0.11629 0.79216 1.53209 1.94609
4 2.00000 1.53209 0.34730 -1.00000 -1.87939 -1.87939 -1.00000 0.34730 1.53209 2.00000 1.53209 0.34730 -1.00000 -1.87939
5 2.00000 1.19432 -0.57361 -1.87939 -1.67098 -0.11629 1.53209 1.94609 0.79216 -1.00000 -1.98648 -1.37248 0.34730 1.78727
6 2.00000 0.79216 -1.37248 -1.87939 -0.11629 1.78727 1.53209 -0.57361 -1.98648 -1.00000 1.19432 1.94609 0.34730 -1.67098
7 2.00000 0.34730 -1.87939 -1.00000 1.53209 1.53209 -1.00000 -1.87939 0.34730 2.00000 0.34730 -1.87939 -1.00000 1.53209
8 2.00000 -0.11629 -1.98648 0.34730 1.94609 -0.57361 -1.87939 0.79216 1.78727 -1.00000 -1.67098 1.19432 1.53209 -1.37248
9 2.00000 -0.57361 -1.67098 1.53209 0.79216 -1.98648 0.34730 1.78727 -1.37248 -1.00000 1.94609 -0.11629 -1.87939 1.19432
10 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000
11 2.00000 -1.37248 -0.11629 1.53209 -1.98648 1.19432 0.34730 -1.67098 1.94609 -1.00000 -0.57361 1.78727 -1.87939 0.79216
12 2.00000 -1.67098 0.79216 0.34730 -1.37248 1.94609 -1.87939 1.19432 -0.11629 -1.00000 1.78727 -1.98648 1.53209 -0.57361
13 2.00000 -1.87939 1.53209 -1.00000 0.34730 0.34730 -1.00000 1.53209 -1.87939 2.00000 -1.87939 1.53209 -1.00000 0.34730
14 2.00000 -1.98648 1.94609 -1.87939 1.78727 -1.67098 1.53209 -1.37248 1.19432 -1.00000 0.79216 -0.57361 0.34730 -0.11629

64
data/Symmetry/C27h Normal file
View File

@ -0,0 +1,64 @@
Group C27h
n 28
Irred Operation
1 A' E
2 A" C27
3 E1' C27^2
4 E1" C9
5 E2' C27^4
6 E2" C27^5
7 E3' C9^2
8 E3" C27^7
9 E4' C27^8
10 E4" C3
11 E5' C27^10
12 E5" C27^11
13 E6' C9^4
14 E6" C27^13
15 E7' sh
16 E7" S27
17 E8' S9
18 E8" S27^5
19 E9' S27^7
20 E9" S3
21 E10' S27^11
22 E10" S27^13
23 E11' S9^5
24 E11" S27^17
25 E12' S27^19
26 E12" S9^7
27 E13' S27^23
28 E13" S27^25
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000
3 2.00000 1.94609 1.78727 1.53209 1.19432 0.79216 0.34730 -0.11629 -0.57361 -1.00000 -1.37248 -1.67098 -1.87939 -1.98648 2.00000 1.94609 1.53209 0.79216 -0.11629 -1.00000 -1.67098 -1.98648 -1.87939 -1.37248 -0.57361 0.34730 1.19432 1.78727
4 2.00000 1.94609 1.78727 1.53209 1.19432 0.79216 0.34730 -0.11629 -0.57361 -1.00000 -1.37248 -1.67098 -1.87939 -1.98648 -2.00000 -1.94609 -1.53209 -0.79216 0.11629 1.00000 1.67098 1.98648 1.87939 1.37248 0.57361 -0.34730 -1.19432 -1.78727
5 2.00000 1.78727 1.19432 0.34730 -0.57361 -1.37248 -1.87939 -1.98648 -1.67098 -1.00000 -0.11629 0.79216 1.53209 1.94609 2.00000 1.78727 0.34730 -1.37248 -1.98648 -1.00000 0.79216 1.94609 1.53209 -0.11629 -1.67098 -1.87939 -0.57361 1.19432
6 2.00000 1.78727 1.19432 0.34730 -0.57361 -1.37248 -1.87939 -1.98648 -1.67098 -1.00000 -0.11629 0.79216 1.53209 1.94609 -2.00000 -1.78727 -0.34730 1.37248 1.98648 1.00000 -0.79216 -1.94609 -1.53209 0.11629 1.67098 1.87939 0.57361 -1.19432
7 2.00000 1.53209 0.34730 -1.00000 -1.87939 -1.87939 -1.00000 0.34730 1.53209 2.00000 1.53209 0.34730 -1.00000 -1.87939 2.00000 1.53209 -1.00000 -1.87939 0.34730 2.00000 0.34730 -1.87939 -1.00000 1.53209 1.53209 -1.00000 -1.87939 0.34730
8 2.00000 1.53209 0.34730 -1.00000 -1.87939 -1.87939 -1.00000 0.34730 1.53209 2.00000 1.53209 0.34730 -1.00000 -1.87939 -2.00000 -1.53209 1.00000 1.87939 -0.34730 -2.00000 -0.34730 1.87939 1.00000 -1.53209 -1.53209 1.00000 1.87939 -0.34730
9 2.00000 1.19432 -0.57361 -1.87939 -1.67098 -0.11629 1.53209 1.94609 0.79216 -1.00000 -1.98648 -1.37248 0.34730 1.78727 2.00000 1.19432 -1.87939 -0.11629 1.94609 -1.00000 -1.37248 1.78727 0.34730 -1.98648 0.79216 1.53209 -1.67098 -0.57361
10 2.00000 1.19432 -0.57361 -1.87939 -1.67098 -0.11629 1.53209 1.94609 0.79216 -1.00000 -1.98648 -1.37248 0.34730 1.78727 -2.00000 -1.19432 1.87939 0.11629 -1.94609 1.00000 1.37248 -1.78727 -0.34730 1.98648 -0.79216 -1.53209 1.67098 0.57361
11 2.00000 0.79216 -1.37248 -1.87939 -0.11629 1.78727 1.53209 -0.57361 -1.98648 -1.00000 1.19432 1.94609 0.34730 -1.67098 2.00000 0.79216 -1.87939 1.78727 -0.57361 -1.00000 1.94609 -1.67098 0.34730 1.19432 -1.98648 1.53209 -0.11629 -1.37248
12 2.00000 0.79216 -1.37248 -1.87939 -0.11629 1.78727 1.53209 -0.57361 -1.98648 -1.00000 1.19432 1.94609 0.34730 -1.67098 -2.00000 -0.79216 1.87939 -1.78727 0.57361 1.00000 -1.94609 1.67098 -0.34730 -1.19432 1.98648 -1.53209 0.11629 1.37248
13 2.00000 0.34730 -1.87939 -1.00000 1.53209 1.53209 -1.00000 -1.87939 0.34730 2.00000 0.34730 -1.87939 -1.00000 1.53209 2.00000 0.34730 -1.00000 1.53209 -1.87939 2.00000 -1.87939 1.53209 -1.00000 0.34730 0.34730 -1.00000 1.53209 -1.87939
14 2.00000 0.34730 -1.87939 -1.00000 1.53209 1.53209 -1.00000 -1.87939 0.34730 2.00000 0.34730 -1.87939 -1.00000 1.53209 -2.00000 -0.34730 1.00000 -1.53209 1.87939 -2.00000 1.87939 -1.53209 1.00000 -0.34730 -0.34730 1.00000 -1.53209 1.87939
15 2.00000 -0.11629 -1.98648 0.34730 1.94609 -0.57361 -1.87939 0.79216 1.78727 -1.00000 -1.67098 1.19432 1.53209 -1.37248 2.00000 -0.11629 0.34730 -0.57361 0.79216 -1.00000 1.19432 -1.37248 1.53209 -1.67098 1.78727 -1.87939 1.94609 -1.98648
16 2.00000 -0.11629 -1.98648 0.34730 1.94609 -0.57361 -1.87939 0.79216 1.78727 -1.00000 -1.67098 1.19432 1.53209 -1.37248 -2.00000 0.11629 -0.34730 0.57361 -0.79216 1.00000 -1.19432 1.37248 -1.53209 1.67098 -1.78727 1.87939 -1.94609 1.98648
17 2.00000 -0.57361 -1.67098 1.53209 0.79216 -1.98648 0.34730 1.78727 -1.37248 -1.00000 1.94609 -0.11629 -1.87939 1.19432 2.00000 -0.57361 1.53209 -1.98648 1.78727 -1.00000 -0.11629 1.19432 -1.87939 1.94609 -1.37248 0.34730 0.79216 -1.67098
18 2.00000 -0.57361 -1.67098 1.53209 0.79216 -1.98648 0.34730 1.78727 -1.37248 -1.00000 1.94609 -0.11629 -1.87939 1.19432 -2.00000 0.57361 -1.53209 1.98648 -1.78727 1.00000 0.11629 -1.19432 1.87939 -1.94609 1.37248 -0.34730 -0.79216 1.67098
19 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 2.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000
20 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -2.00000 1.00000 -2.00000 1.00000 1.00000 -2.00000 1.00000 1.00000 -2.00000 1.00000 1.00000 -2.00000 1.00000 1.00000
21 2.00000 -1.37248 -0.11629 1.53209 -1.98648 1.19432 0.34730 -1.67098 1.94609 -1.00000 -0.57361 1.78727 -1.87939 0.79216 2.00000 -1.37248 1.53209 1.19432 -1.67098 -1.00000 1.78727 0.79216 -1.87939 -0.57361 1.94609 0.34730 -1.98648 -0.11629
22 2.00000 -1.37248 -0.11629 1.53209 -1.98648 1.19432 0.34730 -1.67098 1.94609 -1.00000 -0.57361 1.78727 -1.87939 0.79216 -2.00000 1.37248 -1.53209 -1.19432 1.67098 1.00000 -1.78727 -0.79216 1.87939 0.57361 -1.94609 -0.34730 1.98648 0.11629
23 2.00000 -1.67098 0.79216 0.34730 -1.37248 1.94609 -1.87939 1.19432 -0.11629 -1.00000 1.78727 -1.98648 1.53209 -0.57361 2.00000 -1.67098 0.34730 1.94609 1.19432 -1.00000 -1.98648 -0.57361 1.53209 1.78727 -0.11629 -1.87939 -1.37248 0.79216
24 2.00000 -1.67098 0.79216 0.34730 -1.37248 1.94609 -1.87939 1.19432 -0.11629 -1.00000 1.78727 -1.98648 1.53209 -0.57361 -2.00000 1.67098 -0.34730 -1.94609 -1.19432 1.00000 1.98648 0.57361 -1.53209 -1.78727 0.11629 1.87939 1.37248 -0.79216
25 2.00000 -1.87939 1.53209 -1.00000 0.34730 0.34730 -1.00000 1.53209 -1.87939 2.00000 -1.87939 1.53209 -1.00000 0.34730 2.00000 -1.87939 -1.00000 0.34730 1.53209 2.00000 1.53209 0.34730 -1.00000 -1.87939 -1.87939 -1.00000 0.34730 1.53209
26 2.00000 -1.87939 1.53209 -1.00000 0.34730 0.34730 -1.00000 1.53209 -1.87939 2.00000 -1.87939 1.53209 -1.00000 0.34730 -2.00000 1.87939 1.00000 -0.34730 -1.53209 -2.00000 -1.53209 -0.34730 1.00000 1.87939 1.87939 1.00000 -0.34730 -1.53209
27 2.00000 -1.98648 1.94609 -1.87939 1.78727 -1.67098 1.53209 -1.37248 1.19432 -1.00000 0.79216 -0.57361 0.34730 -0.11629 2.00000 -1.98648 -1.87939 -1.67098 -1.37248 -1.00000 -0.57361 -0.11629 0.34730 0.79216 1.19432 1.53209 1.78727 1.94609
28 2.00000 -1.98648 1.94609 -1.87939 1.78727 -1.67098 1.53209 -1.37248 1.19432 -1.00000 0.79216 -0.57361 0.34730 -0.11629 -2.00000 1.98648 1.87939 1.67098 1.37248 1.00000 0.57361 0.11629 -0.34730 -0.79216 -1.19432 -1.53209 -1.78727 -1.94609

38
data/Symmetry/C27v Normal file
View File

@ -0,0 +1,38 @@
Group C27v
n 15
Irred Operation
1 A1 E
2 A2 C27
3 E1 C27^2
4 E2 C9
5 E3 C27^4
6 E4 C27^5
7 E5 C9^2
8 E6 C27^7
9 E7 C27^8
10 E8 C3
11 E9 C27^10
12 E10 C27^11
13 E11 C9^4
14 E12 C27^13
15 E13 sv
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000
3 2.00000 1.94609 1.78727 1.53209 1.19432 0.79216 0.34730 -0.11629 -0.57361 -1.00000 -1.37248 -1.67098 -1.87939 -1.98648 0.00000
4 2.00000 1.78727 1.19432 0.34730 -0.57361 -1.37248 -1.87939 -1.98648 -1.67098 -1.00000 -0.11629 0.79216 1.53209 1.94609 0.00000
5 2.00000 1.53209 0.34730 -1.00000 -1.87939 -1.87939 -1.00000 0.34730 1.53209 2.00000 1.53209 0.34730 -1.00000 -1.87939 0.00000
6 2.00000 1.19432 -0.57361 -1.87939 -1.67098 -0.11629 1.53209 1.94609 0.79216 -1.00000 -1.98648 -1.37248 0.34730 1.78727 0.00000
7 2.00000 0.79216 -1.37248 -1.87939 -0.11629 1.78727 1.53209 -0.57361 -1.98648 -1.00000 1.19432 1.94609 0.34730 -1.67098 0.00000
8 2.00000 0.34730 -1.87939 -1.00000 1.53209 1.53209 -1.00000 -1.87939 0.34730 2.00000 0.34730 -1.87939 -1.00000 1.53209 0.00000
9 2.00000 -0.11629 -1.98648 0.34730 1.94609 -0.57361 -1.87939 0.79216 1.78727 -1.00000 -1.67098 1.19432 1.53209 -1.37248 0.00000
10 2.00000 -0.57361 -1.67098 1.53209 0.79216 -1.98648 0.34730 1.78727 -1.37248 -1.00000 1.94609 -0.11629 -1.87939 1.19432 0.00000
11 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 0.00000
12 2.00000 -1.37248 -0.11629 1.53209 -1.98648 1.19432 0.34730 -1.67098 1.94609 -1.00000 -0.57361 1.78727 -1.87939 0.79216 0.00000
13 2.00000 -1.67098 0.79216 0.34730 -1.37248 1.94609 -1.87939 1.19432 -0.11629 -1.00000 1.78727 -1.98648 1.53209 -0.57361 0.00000
14 2.00000 -1.87939 1.53209 -1.00000 0.34730 0.34730 -1.00000 1.53209 -1.87939 2.00000 -1.87939 1.53209 -1.00000 0.34730 0.00000
15 2.00000 -1.98648 1.94609 -1.87939 1.78727 -1.67098 1.53209 -1.37248 1.19432 -1.00000 0.79216 -0.57361 0.34730 -0.11629 0.00000

38
data/Symmetry/C28 Normal file
View File

@ -0,0 +1,38 @@
Group C28
n 15
Irred Operation
1 A E
2 B C28
3 E1 C14
4 E2 C28^3
5 E3 C7
6 E4 C28^5
7 E5 C14^3
8 E6 C4
9 E7 C7^2
10 E8 C28^9
11 E9 C14^5
12 E10 C28^11
13 E11 C7^3
14 E12 C28^13
15 E13 C2
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000
3 2.00000 1.94986 1.80194 1.56366 1.24698 0.86777 0.44504 0.00000 -0.44504 -0.86777 -1.24698 -1.56366 -1.80194 -1.94986 -2.00000
4 2.00000 1.80194 1.24698 0.44504 -0.44504 -1.24698 -1.80194 -2.00000 -1.80194 -1.24698 -0.44504 0.44504 1.24698 1.80194 2.00000
5 2.00000 1.56366 0.44504 -0.86777 -1.80194 -1.94986 -1.24698 0.00000 1.24698 1.94986 1.80194 0.86777 -0.44504 -1.56366 -2.00000
6 2.00000 1.24698 -0.44504 -1.80194 -1.80194 -0.44504 1.24698 2.00000 1.24698 -0.44504 -1.80194 -1.80194 -0.44504 1.24698 2.00000
7 2.00000 0.86777 -1.24698 -1.94986 -0.44504 1.56366 1.80194 0.00000 -1.80194 -1.56366 0.44504 1.94986 1.24698 -0.86777 -2.00000
8 2.00000 0.44504 -1.80194 -1.24698 1.24698 1.80194 -0.44504 -2.00000 -0.44504 1.80194 1.24698 -1.24698 -1.80194 0.44504 2.00000
9 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000
10 2.00000 -0.44504 -1.80194 1.24698 1.24698 -1.80194 -0.44504 2.00000 -0.44504 -1.80194 1.24698 1.24698 -1.80194 -0.44504 2.00000
11 2.00000 -0.86777 -1.24698 1.94986 -0.44504 -1.56366 1.80194 0.00000 -1.80194 1.56366 0.44504 -1.94986 1.24698 0.86777 -2.00000
12 2.00000 -1.24698 -0.44504 1.80194 -1.80194 0.44504 1.24698 -2.00000 1.24698 0.44504 -1.80194 1.80194 -0.44504 -1.24698 2.00000
13 2.00000 -1.56366 0.44504 0.86777 -1.80194 1.94986 -1.24698 0.00000 1.24698 -1.94986 1.80194 -0.86777 -0.44504 1.56366 -2.00000
14 2.00000 -1.80194 1.24698 -0.44504 -0.44504 1.24698 -1.80194 2.00000 -1.80194 1.24698 -0.44504 -0.44504 1.24698 -1.80194 2.00000
15 2.00000 -1.94986 1.80194 -1.56366 1.24698 -0.86777 0.44504 0.00000 -0.44504 0.86777 -1.24698 1.56366 -1.80194 1.94986 -2.00000

68
data/Symmetry/C28h Normal file
View File

@ -0,0 +1,68 @@
Group C28h
n 30
Irred Operation
1 Ag E
2 Bg C28
3 E1g C14
4 E2g C28^3
5 E3g C7
6 E4g C28^5
7 E5g C14^3
8 E6g C4
9 E7g C7^2
10 E8g C28^9
11 E9g C14^5
12 E10g C28^11
13 E11g C7^3
14 E12g C28^13
15 E13g C2
16 Au i
17 Bu S28
18 E1u S14
19 E2u S28^3
20 E3u S7
21 E4u S28^5
22 E5u S14^3
23 E6u S4
24 E7u S7^2
25 E8u S28^9
26 E9u S14^5
27 E10u S28^11
28 E11u S7^3
29 E12u S28^13
30 E13u sh
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000
3 2.00000 1.94986 1.80194 1.56366 1.24698 0.86777 0.44504 0.00000 -0.44504 -0.86777 -1.24698 -1.56366 -1.80194 -1.94986 -2.00000 2.00000 -1.94986 -1.80194 -1.56366 -1.24698 -0.86777 -0.44504 0.00000 0.44504 0.86777 1.24698 1.56366 1.80194 1.94986 -2.00000
4 2.00000 1.80194 1.24698 0.44504 -0.44504 -1.24698 -1.80194 -2.00000 -1.80194 -1.24698 -0.44504 0.44504 1.24698 1.80194 2.00000 2.00000 1.80194 1.24698 0.44504 -0.44504 -1.24698 -1.80194 -2.00000 -1.80194 -1.24698 -0.44504 0.44504 1.24698 1.80194 2.00000
5 2.00000 1.56366 0.44504 -0.86777 -1.80194 -1.94986 -1.24698 0.00000 1.24698 1.94986 1.80194 0.86777 -0.44504 -1.56366 -2.00000 2.00000 -1.56366 -0.44504 0.86777 1.80194 1.94986 1.24698 0.00000 -1.24698 -1.94986 -1.80194 -0.86777 0.44504 1.56366 -2.00000
6 2.00000 1.24698 -0.44504 -1.80194 -1.80194 -0.44504 1.24698 2.00000 1.24698 -0.44504 -1.80194 -1.80194 -0.44504 1.24698 2.00000 2.00000 1.24698 -0.44504 -1.80194 -1.80194 -0.44504 1.24698 2.00000 1.24698 -0.44504 -1.80194 -1.80194 -0.44504 1.24698 2.00000
7 2.00000 0.86777 -1.24698 -1.94986 -0.44504 1.56366 1.80194 0.00000 -1.80194 -1.56366 0.44504 1.94986 1.24698 -0.86777 -2.00000 2.00000 -0.86777 1.24698 1.94986 0.44504 -1.56366 -1.80194 0.00000 1.80194 1.56366 -0.44504 -1.94986 -1.24698 0.86777 -2.00000
8 2.00000 0.44504 -1.80194 -1.24698 1.24698 1.80194 -0.44504 -2.00000 -0.44504 1.80194 1.24698 -1.24698 -1.80194 0.44504 2.00000 2.00000 0.44504 -1.80194 -1.24698 1.24698 1.80194 -0.44504 -2.00000 -0.44504 1.80194 1.24698 -1.24698 -1.80194 0.44504 2.00000
9 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 -2.00000
10 2.00000 -0.44504 -1.80194 1.24698 1.24698 -1.80194 -0.44504 2.00000 -0.44504 -1.80194 1.24698 1.24698 -1.80194 -0.44504 2.00000 2.00000 -0.44504 -1.80194 1.24698 1.24698 -1.80194 -0.44504 2.00000 -0.44504 -1.80194 1.24698 1.24698 -1.80194 -0.44504 2.00000
11 2.00000 -0.86777 -1.24698 1.94986 -0.44504 -1.56366 1.80194 0.00000 -1.80194 1.56366 0.44504 -1.94986 1.24698 0.86777 -2.00000 2.00000 0.86777 1.24698 -1.94986 0.44504 1.56366 -1.80194 0.00000 1.80194 -1.56366 -0.44504 1.94986 -1.24698 -0.86777 -2.00000
12 2.00000 -1.24698 -0.44504 1.80194 -1.80194 0.44504 1.24698 -2.00000 1.24698 0.44504 -1.80194 1.80194 -0.44504 -1.24698 2.00000 2.00000 -1.24698 -0.44504 1.80194 -1.80194 0.44504 1.24698 -2.00000 1.24698 0.44504 -1.80194 1.80194 -0.44504 -1.24698 2.00000
13 2.00000 -1.56366 0.44504 0.86777 -1.80194 1.94986 -1.24698 0.00000 1.24698 -1.94986 1.80194 -0.86777 -0.44504 1.56366 -2.00000 2.00000 1.56366 -0.44504 -0.86777 1.80194 -1.94986 1.24698 0.00000 -1.24698 1.94986 -1.80194 0.86777 0.44504 -1.56366 -2.00000
14 2.00000 -1.80194 1.24698 -0.44504 -0.44504 1.24698 -1.80194 2.00000 -1.80194 1.24698 -0.44504 -0.44504 1.24698 -1.80194 2.00000 2.00000 -1.80194 1.24698 -0.44504 -0.44504 1.24698 -1.80194 2.00000 -1.80194 1.24698 -0.44504 -0.44504 1.24698 -1.80194 2.00000
15 2.00000 -1.94986 1.80194 -1.56366 1.24698 -0.86777 0.44504 0.00000 -0.44504 0.86777 -1.24698 1.56366 -1.80194 1.94986 -2.00000 2.00000 1.94986 -1.80194 1.56366 -1.24698 0.86777 -0.44504 0.00000 0.44504 -0.86777 1.24698 -1.56366 1.80194 -1.94986 -2.00000
16 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000
17 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000
18 2.00000 1.94986 1.80194 1.56366 1.24698 0.86777 0.44504 0.00000 -0.44504 -0.86777 -1.24698 -1.56366 -1.80194 -1.94986 -2.00000 -2.00000 1.94986 1.80194 1.56366 1.24698 0.86777 0.44504 0.00000 -0.44504 -0.86777 -1.24698 -1.56366 -1.80194 -1.94986 2.00000
19 2.00000 1.80194 1.24698 0.44504 -0.44504 -1.24698 -1.80194 -2.00000 -1.80194 -1.24698 -0.44504 0.44504 1.24698 1.80194 2.00000 -2.00000 -1.80194 -1.24698 -0.44504 0.44504 1.24698 1.80194 2.00000 1.80194 1.24698 0.44504 -0.44504 -1.24698 -1.80194 -2.00000
20 2.00000 1.56366 0.44504 -0.86777 -1.80194 -1.94986 -1.24698 0.00000 1.24698 1.94986 1.80194 0.86777 -0.44504 -1.56366 -2.00000 -2.00000 1.56366 0.44504 -0.86777 -1.80194 -1.94986 -1.24698 0.00000 1.24698 1.94986 1.80194 0.86777 -0.44504 -1.56366 2.00000
21 2.00000 1.24698 -0.44504 -1.80194 -1.80194 -0.44504 1.24698 2.00000 1.24698 -0.44504 -1.80194 -1.80194 -0.44504 1.24698 2.00000 -2.00000 -1.24698 0.44504 1.80194 1.80194 0.44504 -1.24698 -2.00000 -1.24698 0.44504 1.80194 1.80194 0.44504 -1.24698 -2.00000
22 2.00000 0.86777 -1.24698 -1.94986 -0.44504 1.56366 1.80194 0.00000 -1.80194 -1.56366 0.44504 1.94986 1.24698 -0.86777 -2.00000 -2.00000 0.86777 -1.24698 -1.94986 -0.44504 1.56366 1.80194 0.00000 -1.80194 -1.56366 0.44504 1.94986 1.24698 -0.86777 2.00000
23 2.00000 0.44504 -1.80194 -1.24698 1.24698 1.80194 -0.44504 -2.00000 -0.44504 1.80194 1.24698 -1.24698 -1.80194 0.44504 2.00000 -2.00000 -0.44504 1.80194 1.24698 -1.24698 -1.80194 0.44504 2.00000 0.44504 -1.80194 -1.24698 1.24698 1.80194 -0.44504 -2.00000
24 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 -2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 2.00000
25 2.00000 -0.44504 -1.80194 1.24698 1.24698 -1.80194 -0.44504 2.00000 -0.44504 -1.80194 1.24698 1.24698 -1.80194 -0.44504 2.00000 -2.00000 0.44504 1.80194 -1.24698 -1.24698 1.80194 0.44504 -2.00000 0.44504 1.80194 -1.24698 -1.24698 1.80194 0.44504 -2.00000
26 2.00000 -0.86777 -1.24698 1.94986 -0.44504 -1.56366 1.80194 0.00000 -1.80194 1.56366 0.44504 -1.94986 1.24698 0.86777 -2.00000 -2.00000 -0.86777 -1.24698 1.94986 -0.44504 -1.56366 1.80194 0.00000 -1.80194 1.56366 0.44504 -1.94986 1.24698 0.86777 2.00000
27 2.00000 -1.24698 -0.44504 1.80194 -1.80194 0.44504 1.24698 -2.00000 1.24698 0.44504 -1.80194 1.80194 -0.44504 -1.24698 2.00000 -2.00000 1.24698 0.44504 -1.80194 1.80194 -0.44504 -1.24698 2.00000 -1.24698 -0.44504 1.80194 -1.80194 0.44504 1.24698 -2.00000
28 2.00000 -1.56366 0.44504 0.86777 -1.80194 1.94986 -1.24698 0.00000 1.24698 -1.94986 1.80194 -0.86777 -0.44504 1.56366 -2.00000 -2.00000 -1.56366 0.44504 0.86777 -1.80194 1.94986 -1.24698 0.00000 1.24698 -1.94986 1.80194 -0.86777 -0.44504 1.56366 2.00000
29 2.00000 -1.80194 1.24698 -0.44504 -0.44504 1.24698 -1.80194 2.00000 -1.80194 1.24698 -0.44504 -0.44504 1.24698 -1.80194 2.00000 -2.00000 1.80194 -1.24698 0.44504 0.44504 -1.24698 1.80194 -2.00000 1.80194 -1.24698 0.44504 0.44504 -1.24698 1.80194 -2.00000
30 2.00000 -1.94986 1.80194 -1.56366 1.24698 -0.86777 0.44504 0.00000 -0.44504 0.86777 -1.24698 1.56366 -1.80194 1.94986 -2.00000 -2.00000 -1.94986 1.80194 -1.56366 1.24698 -0.86777 0.44504 0.00000 -0.44504 0.86777 -1.24698 1.56366 -1.80194 1.94986 2.00000

42
data/Symmetry/C28v Normal file
View File

@ -0,0 +1,42 @@
Group C28v
n 17
Irred Operation
1 A1 E
2 A2 C28
3 B1 C14
4 B2 C28^3
5 E1 C7
6 E2 C28^5
7 E3 C14^3
8 E4 C4
9 E5 C7^2
10 E6 C28^9
11 E7 C14^5
12 E8 C28^11
13 E9 C7^3
14 E10 C28^13
15 E11 C2
16 E12 sv
17 E13 sd
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000
3 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000 -1.00000
4 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000
5 2.00000 1.94986 1.80194 1.56366 1.24698 0.86777 0.44504 0.00000 -0.44504 -0.86777 -1.24698 -1.56366 -1.80194 -1.94986 -2.00000 0.00000 0.00000
6 2.00000 1.80194 1.24698 0.44504 -0.44504 -1.24698 -1.80194 -2.00000 -1.80194 -1.24698 -0.44504 0.44504 1.24698 1.80194 2.00000 0.00000 0.00000
7 2.00000 1.56366 0.44504 -0.86777 -1.80194 -1.94986 -1.24698 0.00000 1.24698 1.94986 1.80194 0.86777 -0.44504 -1.56366 -2.00000 0.00000 0.00000
8 2.00000 1.24698 -0.44504 -1.80194 -1.80194 -0.44504 1.24698 2.00000 1.24698 -0.44504 -1.80194 -1.80194 -0.44504 1.24698 2.00000 0.00000 0.00000
9 2.00000 0.86777 -1.24698 -1.94986 -0.44504 1.56366 1.80194 0.00000 -1.80194 -1.56366 0.44504 1.94986 1.24698 -0.86777 -2.00000 0.00000 0.00000
10 2.00000 0.44504 -1.80194 -1.24698 1.24698 1.80194 -0.44504 -2.00000 -0.44504 1.80194 1.24698 -1.24698 -1.80194 0.44504 2.00000 0.00000 0.00000
11 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 0.00000
12 2.00000 -0.44504 -1.80194 1.24698 1.24698 -1.80194 -0.44504 2.00000 -0.44504 -1.80194 1.24698 1.24698 -1.80194 -0.44504 2.00000 0.00000 0.00000
13 2.00000 -0.86777 -1.24698 1.94986 -0.44504 -1.56366 1.80194 0.00000 -1.80194 1.56366 0.44504 -1.94986 1.24698 0.86777 -2.00000 0.00000 0.00000
14 2.00000 -1.24698 -0.44504 1.80194 -1.80194 0.44504 1.24698 -2.00000 1.24698 0.44504 -1.80194 1.80194 -0.44504 -1.24698 2.00000 0.00000 0.00000
15 2.00000 -1.56366 0.44504 0.86777 -1.80194 1.94986 -1.24698 0.00000 1.24698 -1.94986 1.80194 -0.86777 -0.44504 1.56366 -2.00000 0.00000 0.00000
16 2.00000 -1.80194 1.24698 -0.44504 -0.44504 1.24698 -1.80194 2.00000 -1.80194 1.24698 -0.44504 -0.44504 1.24698 -1.80194 2.00000 0.00000 0.00000
17 2.00000 -1.94986 1.80194 -1.56366 1.24698 -0.86777 0.44504 0.00000 -0.44504 0.86777 -1.24698 1.56366 -1.80194 1.94986 -2.00000 0.00000 0.00000

38
data/Symmetry/C29 Normal file
View File

@ -0,0 +1,38 @@
Group C29
n 15
Irred Operation
1 A E
2 E1 C29
3 E2 C29^2
4 E3 C29^3
5 E4 C29^4
6 E5 C29^5
7 E6 C29^6
8 E7 C29^7
9 E8 C29^8
10 E9 C29^9
11 E10 C29^10
12 E11 C29^11
13 E12 C29^12
14 E13 C29^13
15 E14 C29^14
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 2.00000 1.95324 1.81515 1.59219 1.29477 0.93682 0.53506 0.10828 -0.32356 -0.74028 -1.12237 -1.45199 -1.71371 -1.89531 -1.98828
3 2.00000 1.81515 1.29477 0.53506 -0.32356 -1.12237 -1.71371 -1.98828 -1.89531 -1.45199 -0.74028 0.10828 0.93682 1.59219 1.95324
4 2.00000 1.59219 0.53506 -0.74028 -1.71371 -1.98828 -1.45199 -0.32356 0.93682 1.81515 1.95324 1.29477 0.10828 -1.12237 -1.89531
5 2.00000 1.29477 -0.32356 -1.71371 -1.89531 -0.74028 0.93682 1.95324 1.59219 0.10828 -1.45199 -1.98828 -1.12237 0.53506 1.81515
6 2.00000 0.93682 -1.12237 -1.98828 -0.74028 1.29477 1.95324 0.53506 -1.45199 -1.89531 -0.32356 1.59219 1.81515 0.10828 -1.71371
7 2.00000 0.53506 -1.71371 -1.45199 0.93682 1.95324 0.10828 -1.89531 -1.12237 1.29477 1.81515 -0.32356 -1.98828 -0.74028 1.59219
8 2.00000 0.10828 -1.98828 -0.32356 1.95324 0.53506 -1.89531 -0.74028 1.81515 0.93682 -1.71371 -1.12237 1.59219 1.29477 -1.45199
9 2.00000 -0.32356 -1.89531 0.93682 1.59219 -1.45199 -1.12237 1.81515 0.53506 -1.98828 0.10828 1.95324 -0.74028 -1.71371 1.29477
10 2.00000 -0.74028 -1.45199 1.81515 0.10828 -1.89531 1.29477 0.93682 -1.98828 0.53506 1.59219 -1.71371 -0.32356 1.95324 -1.12237
11 2.00000 -1.12237 -0.74028 1.95324 -1.45199 -0.32356 1.81515 -1.71371 0.10828 1.59219 -1.89531 0.53506 1.29477 -1.98828 0.93682
12 2.00000 -1.45199 0.10828 1.29477 -1.98828 1.59219 -0.32356 -1.12237 1.95324 -1.71371 0.53506 0.93682 -1.89531 1.81515 -0.74028
13 2.00000 -1.71371 0.93682 0.10828 -1.12237 1.81515 -1.98828 1.59219 -0.74028 -0.32356 1.29477 -1.89531 1.95324 -1.45199 0.53506
14 2.00000 -1.89531 1.59219 -1.12237 0.53506 0.10828 -0.74028 1.29477 -1.71371 1.95324 -1.98828 1.81515 -1.45199 0.93682 -0.32356
15 2.00000 -1.98828 1.95324 -1.89531 1.81515 -1.71371 1.59219 -1.45199 1.29477 -1.12237 0.93682 -0.74028 0.53506 -0.32356 0.10828

68
data/Symmetry/C29h Normal file
View File

@ -0,0 +1,68 @@
Group C29h
n 30
Irred Operation
1 A' E
2 A" C29
3 E1' C29^2
4 E1" C29^3
5 E2' C29^4
6 E2" C29^5
7 E3' C29^6
8 E3" C29^7
9 E4' C29^8
10 E4" C29^9
11 E5' C29^10
12 E5" C29^11
13 E6' C29^12
14 E6" C29^13
15 E7' C29^14
16 E7" sh
17 E8' S29
18 E8" S29^3
19 E9' S29^5
20 E9" S29^7
21 E10' S29^9
22 E10" S29^11
23 E11' S29^13
24 E11" S29^15
25 E12' S29^17
26 E12" S29^19
27 E13' S29^21
28 E13" S29^23
29 E14' S29^25
30 E14" S29^27
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000
3 2.00000 1.95324 1.81515 1.59219 1.29477 0.93682 0.53506 0.10828 -0.32356 -0.74028 -1.12237 -1.45199 -1.71371 -1.89531 -1.98828 2.00000 1.95324 1.59219 0.93682 0.10828 -0.74028 -1.45199 -1.89531 -1.98828 -1.71371 -1.12237 -0.32356 0.53506 1.29477 1.81515
4 2.00000 1.95324 1.81515 1.59219 1.29477 0.93682 0.53506 0.10828 -0.32356 -0.74028 -1.12237 -1.45199 -1.71371 -1.89531 -1.98828 -2.00000 -1.95324 -1.59219 -0.93682 -0.10828 0.74028 1.45199 1.89531 1.98828 1.71371 1.12237 0.32356 -0.53506 -1.29477 -1.81515
5 2.00000 1.81515 1.29477 0.53506 -0.32356 -1.12237 -1.71371 -1.98828 -1.89531 -1.45199 -0.74028 0.10828 0.93682 1.59219 1.95324 2.00000 1.81515 0.53506 -1.12237 -1.98828 -1.45199 0.10828 1.59219 1.95324 0.93682 -0.74028 -1.89531 -1.71371 -0.32356 1.29477
6 2.00000 1.81515 1.29477 0.53506 -0.32356 -1.12237 -1.71371 -1.98828 -1.89531 -1.45199 -0.74028 0.10828 0.93682 1.59219 1.95324 -2.00000 -1.81515 -0.53506 1.12237 1.98828 1.45199 -0.10828 -1.59219 -1.95324 -0.93682 0.74028 1.89531 1.71371 0.32356 -1.29477
7 2.00000 1.59219 0.53506 -0.74028 -1.71371 -1.98828 -1.45199 -0.32356 0.93682 1.81515 1.95324 1.29477 0.10828 -1.12237 -1.89531 2.00000 1.59219 -0.74028 -1.98828 -0.32356 1.81515 1.29477 -1.12237 -1.89531 0.10828 1.95324 0.93682 -1.45199 -1.71371 0.53506
8 2.00000 1.59219 0.53506 -0.74028 -1.71371 -1.98828 -1.45199 -0.32356 0.93682 1.81515 1.95324 1.29477 0.10828 -1.12237 -1.89531 -2.00000 -1.59219 0.74028 1.98828 0.32356 -1.81515 -1.29477 1.12237 1.89531 -0.10828 -1.95324 -0.93682 1.45199 1.71371 -0.53506
9 2.00000 1.29477 -0.32356 -1.71371 -1.89531 -0.74028 0.93682 1.95324 1.59219 0.10828 -1.45199 -1.98828 -1.12237 0.53506 1.81515 2.00000 1.29477 -1.71371 -0.74028 1.95324 0.10828 -1.98828 0.53506 1.81515 -1.12237 -1.45199 1.59219 0.93682 -1.89531 -0.32356
10 2.00000 1.29477 -0.32356 -1.71371 -1.89531 -0.74028 0.93682 1.95324 1.59219 0.10828 -1.45199 -1.98828 -1.12237 0.53506 1.81515 -2.00000 -1.29477 1.71371 0.74028 -1.95324 -0.10828 1.98828 -0.53506 -1.81515 1.12237 1.45199 -1.59219 -0.93682 1.89531 0.32356
11 2.00000 0.93682 -1.12237 -1.98828 -0.74028 1.29477 1.95324 0.53506 -1.45199 -1.89531 -0.32356 1.59219 1.81515 0.10828 -1.71371 2.00000 0.93682 -1.98828 1.29477 0.53506 -1.89531 1.59219 0.10828 -1.71371 1.81515 -0.32356 -1.45199 1.95324 -0.74028 -1.12237
12 2.00000 0.93682 -1.12237 -1.98828 -0.74028 1.29477 1.95324 0.53506 -1.45199 -1.89531 -0.32356 1.59219 1.81515 0.10828 -1.71371 -2.00000 -0.93682 1.98828 -1.29477 -0.53506 1.89531 -1.59219 -0.10828 1.71371 -1.81515 0.32356 1.45199 -1.95324 0.74028 1.12237
13 2.00000 0.53506 -1.71371 -1.45199 0.93682 1.95324 0.10828 -1.89531 -1.12237 1.29477 1.81515 -0.32356 -1.98828 -0.74028 1.59219 2.00000 0.53506 -1.45199 1.95324 -1.89531 1.29477 -0.32356 -0.74028 1.59219 -1.98828 1.81515 -1.12237 0.10828 0.93682 -1.71371
14 2.00000 0.53506 -1.71371 -1.45199 0.93682 1.95324 0.10828 -1.89531 -1.12237 1.29477 1.81515 -0.32356 -1.98828 -0.74028 1.59219 -2.00000 -0.53506 1.45199 -1.95324 1.89531 -1.29477 0.32356 0.74028 -1.59219 1.98828 -1.81515 1.12237 -0.10828 -0.93682 1.71371
15 2.00000 0.10828 -1.98828 -0.32356 1.95324 0.53506 -1.89531 -0.74028 1.81515 0.93682 -1.71371 -1.12237 1.59219 1.29477 -1.45199 2.00000 0.10828 -0.32356 0.53506 -0.74028 0.93682 -1.12237 1.29477 -1.45199 1.59219 -1.71371 1.81515 -1.89531 1.95324 -1.98828
16 2.00000 0.10828 -1.98828 -0.32356 1.95324 0.53506 -1.89531 -0.74028 1.81515 0.93682 -1.71371 -1.12237 1.59219 1.29477 -1.45199 -2.00000 -0.10828 0.32356 -0.53506 0.74028 -0.93682 1.12237 -1.29477 1.45199 -1.59219 1.71371 -1.81515 1.89531 -1.95324 1.98828
17 2.00000 -0.32356 -1.89531 0.93682 1.59219 -1.45199 -1.12237 1.81515 0.53506 -1.98828 0.10828 1.95324 -0.74028 -1.71371 1.29477 2.00000 -0.32356 0.93682 -1.45199 1.81515 -1.98828 1.95324 -1.71371 1.29477 -0.74028 0.10828 0.53506 -1.12237 1.59219 -1.89531
18 2.00000 -0.32356 -1.89531 0.93682 1.59219 -1.45199 -1.12237 1.81515 0.53506 -1.98828 0.10828 1.95324 -0.74028 -1.71371 1.29477 -2.00000 0.32356 -0.93682 1.45199 -1.81515 1.98828 -1.95324 1.71371 -1.29477 0.74028 -0.10828 -0.53506 1.12237 -1.59219 1.89531
19 2.00000 -0.74028 -1.45199 1.81515 0.10828 -1.89531 1.29477 0.93682 -1.98828 0.53506 1.59219 -1.71371 -0.32356 1.95324 -1.12237 2.00000 -0.74028 1.81515 -1.89531 0.93682 0.53506 -1.71371 1.95324 -1.12237 -0.32356 1.59219 -1.98828 1.29477 0.10828 -1.45199
20 2.00000 -0.74028 -1.45199 1.81515 0.10828 -1.89531 1.29477 0.93682 -1.98828 0.53506 1.59219 -1.71371 -0.32356 1.95324 -1.12237 -2.00000 0.74028 -1.81515 1.89531 -0.93682 -0.53506 1.71371 -1.95324 1.12237 0.32356 -1.59219 1.98828 -1.29477 -0.10828 1.45199
21 2.00000 -1.12237 -0.74028 1.95324 -1.45199 -0.32356 1.81515 -1.71371 0.10828 1.59219 -1.89531 0.53506 1.29477 -1.98828 0.93682 2.00000 -1.12237 1.95324 -0.32356 -1.71371 1.59219 0.53506 -1.98828 0.93682 1.29477 -1.89531 0.10828 1.81515 -1.45199 -0.74028
22 2.00000 -1.12237 -0.74028 1.95324 -1.45199 -0.32356 1.81515 -1.71371 0.10828 1.59219 -1.89531 0.53506 1.29477 -1.98828 0.93682 -2.00000 1.12237 -1.95324 0.32356 1.71371 -1.59219 -0.53506 1.98828 -0.93682 -1.29477 1.89531 -0.10828 -1.81515 1.45199 0.74028
23 2.00000 -1.45199 0.10828 1.29477 -1.98828 1.59219 -0.32356 -1.12237 1.95324 -1.71371 0.53506 0.93682 -1.89531 1.81515 -0.74028 2.00000 -1.45199 1.29477 1.59219 -1.12237 -1.71371 0.93682 1.81515 -0.74028 -1.89531 0.53506 1.95324 -0.32356 -1.98828 0.10828
24 2.00000 -1.45199 0.10828 1.29477 -1.98828 1.59219 -0.32356 -1.12237 1.95324 -1.71371 0.53506 0.93682 -1.89531 1.81515 -0.74028 -2.00000 1.45199 -1.29477 -1.59219 1.12237 1.71371 -0.93682 -1.81515 0.74028 1.89531 -0.53506 -1.95324 0.32356 1.98828 -0.10828
25 2.00000 -1.71371 0.93682 0.10828 -1.12237 1.81515 -1.98828 1.59219 -0.74028 -0.32356 1.29477 -1.89531 1.95324 -1.45199 0.53506 2.00000 -1.71371 0.10828 1.81515 1.59219 -0.32356 -1.89531 -1.45199 0.53506 1.95324 1.29477 -0.74028 -1.98828 -1.12237 0.93682
26 2.00000 -1.71371 0.93682 0.10828 -1.12237 1.81515 -1.98828 1.59219 -0.74028 -0.32356 1.29477 -1.89531 1.95324 -1.45199 0.53506 -2.00000 1.71371 -0.10828 -1.81515 -1.59219 0.32356 1.89531 1.45199 -0.53506 -1.95324 -1.29477 0.74028 1.98828 1.12237 -0.93682
27 2.00000 -1.89531 1.59219 -1.12237 0.53506 0.10828 -0.74028 1.29477 -1.71371 1.95324 -1.98828 1.81515 -1.45199 0.93682 -0.32356 2.00000 -1.89531 -1.12237 0.10828 1.29477 1.95324 1.81515 0.93682 -0.32356 -1.45199 -1.98828 -1.71371 -0.74028 0.53506 1.59219
28 2.00000 -1.89531 1.59219 -1.12237 0.53506 0.10828 -0.74028 1.29477 -1.71371 1.95324 -1.98828 1.81515 -1.45199 0.93682 -0.32356 -2.00000 1.89531 1.12237 -0.10828 -1.29477 -1.95324 -1.81515 -0.93682 0.32356 1.45199 1.98828 1.71371 0.74028 -0.53506 -1.59219
29 2.00000 -1.98828 1.95324 -1.89531 1.81515 -1.71371 1.59219 -1.45199 1.29477 -1.12237 0.93682 -0.74028 0.53506 -0.32356 0.10828 2.00000 -1.98828 -1.89531 -1.71371 -1.45199 -1.12237 -0.74028 -0.32356 0.10828 0.53506 0.93682 1.29477 1.59219 1.81515 1.95324
30 2.00000 -1.98828 1.95324 -1.89531 1.81515 -1.71371 1.59219 -1.45199 1.29477 -1.12237 0.93682 -0.74028 0.53506 -0.32356 0.10828 -2.00000 1.98828 1.89531 1.71371 1.45199 1.12237 0.74028 0.32356 -0.10828 -0.53506 -0.93682 -1.29477 -1.59219 -1.81515 -1.95324

40
data/Symmetry/C29v Normal file
View File

@ -0,0 +1,40 @@
Group C29v
n 16
Irred Operation
1 A1 E
2 A2 C29
3 E1 C29^2
4 E2 C29^3
5 E3 C29^4
6 E4 C29^5
7 E5 C29^6
8 E6 C29^7
9 E7 C29^8
10 E8 C29^9
11 E9 C29^10
12 E10 C29^11
13 E11 C29^12
14 E12 C29^13
15 E13 C29^14
16 E14 sv
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000
3 2.00000 1.95324 1.81515 1.59219 1.29477 0.93682 0.53506 0.10828 -0.32356 -0.74028 -1.12237 -1.45199 -1.71371 -1.89531 -1.98828 0.00000
4 2.00000 1.81515 1.29477 0.53506 -0.32356 -1.12237 -1.71371 -1.98828 -1.89531 -1.45199 -0.74028 0.10828 0.93682 1.59219 1.95324 0.00000
5 2.00000 1.59219 0.53506 -0.74028 -1.71371 -1.98828 -1.45199 -0.32356 0.93682 1.81515 1.95324 1.29477 0.10828 -1.12237 -1.89531 0.00000
6 2.00000 1.29477 -0.32356 -1.71371 -1.89531 -0.74028 0.93682 1.95324 1.59219 0.10828 -1.45199 -1.98828 -1.12237 0.53506 1.81515 0.00000
7 2.00000 0.93682 -1.12237 -1.98828 -0.74028 1.29477 1.95324 0.53506 -1.45199 -1.89531 -0.32356 1.59219 1.81515 0.10828 -1.71371 0.00000
8 2.00000 0.53506 -1.71371 -1.45199 0.93682 1.95324 0.10828 -1.89531 -1.12237 1.29477 1.81515 -0.32356 -1.98828 -0.74028 1.59219 0.00000
9 2.00000 0.10828 -1.98828 -0.32356 1.95324 0.53506 -1.89531 -0.74028 1.81515 0.93682 -1.71371 -1.12237 1.59219 1.29477 -1.45199 0.00000
10 2.00000 -0.32356 -1.89531 0.93682 1.59219 -1.45199 -1.12237 1.81515 0.53506 -1.98828 0.10828 1.95324 -0.74028 -1.71371 1.29477 0.00000
11 2.00000 -0.74028 -1.45199 1.81515 0.10828 -1.89531 1.29477 0.93682 -1.98828 0.53506 1.59219 -1.71371 -0.32356 1.95324 -1.12237 0.00000
12 2.00000 -1.12237 -0.74028 1.95324 -1.45199 -0.32356 1.81515 -1.71371 0.10828 1.59219 -1.89531 0.53506 1.29477 -1.98828 0.93682 0.00000
13 2.00000 -1.45199 0.10828 1.29477 -1.98828 1.59219 -0.32356 -1.12237 1.95324 -1.71371 0.53506 0.93682 -1.89531 1.81515 -0.74028 0.00000
14 2.00000 -1.71371 0.93682 0.10828 -1.12237 1.81515 -1.98828 1.59219 -0.74028 -0.32356 1.29477 -1.89531 1.95324 -1.45199 0.53506 0.00000
15 2.00000 -1.89531 1.59219 -1.12237 0.53506 0.10828 -0.74028 1.29477 -1.71371 1.95324 -1.98828 1.81515 -1.45199 0.93682 -0.32356 0.00000
16 2.00000 -1.98828 1.95324 -1.89531 1.81515 -1.71371 1.59219 -1.45199 1.29477 -1.12237 0.93682 -0.74028 0.53506 -0.32356 0.10828 0.00000

16
data/Symmetry/C2h Normal file
View File

@ -0,0 +1,16 @@
Group C2h
n 4
Irred Operation
1 Ag E
2 Bg C2
3 Au i
4 Bu sh
Table
1 2 3 4
1 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 -1.00000
3 1.00000 1.00000 -1.00000 -1.00000
4 1.00000 -1.00000 -1.00000 1.00000

16
data/Symmetry/C2v Normal file
View File

@ -0,0 +1,16 @@
Group C2v
n 4
Irred Operation
1 A1 E
2 A2 C2
3 B1 sv
4 B2 sd
Table
1 2 3 4
1 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 -1.00000 -1.00000
3 1.00000 -1.00000 1.00000 -1.00000
4 1.00000 -1.00000 -1.00000 1.00000

12
data/Symmetry/C3 Normal file
View File

@ -0,0 +1,12 @@
Group C3
n 2
Irred Operation
1 A E
2 E C3
Table
1 2
1 1.00000 1.00000
2 2.00000 -1.00000

40
data/Symmetry/C30 Normal file
View File

@ -0,0 +1,40 @@
Group C30
n 16
Irred Operation
1 A E
2 B C30
3 E1 C15
4 E2 C10
5 E3 C15^2
6 E4 C6
7 E5 C5
8 E6 C30^7
9 E7 C15^4
10 E8 C10^3
11 E9 C3
12 E10 C30^11
13 E11 C5^2
14 E12 C30^13
15 E13 C15^7
16 E14 C2
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000
3 2.00000 1.95630 1.82709 1.61803 1.33826 1.00000 0.61803 0.20906 -0.20906 -0.61803 -1.00000 -1.33826 -1.61803 -1.82709 -1.95630 -2.00000
4 2.00000 1.82709 1.33826 0.61803 -0.20906 -1.00000 -1.61803 -1.95630 -1.95630 -1.61803 -1.00000 -0.20906 0.61803 1.33826 1.82709 2.00000
5 2.00000 1.61803 0.61803 -0.61803 -1.61803 -2.00000 -1.61803 -0.61803 0.61803 1.61803 2.00000 1.61803 0.61803 -0.61803 -1.61803 -2.00000
6 2.00000 1.33826 -0.20906 -1.61803 -1.95630 -1.00000 0.61803 1.82709 1.82709 0.61803 -1.00000 -1.95630 -1.61803 -0.20906 1.33826 2.00000
7 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 1.00000 -1.00000 -2.00000
8 2.00000 0.61803 -1.61803 -1.61803 0.61803 2.00000 0.61803 -1.61803 -1.61803 0.61803 2.00000 0.61803 -1.61803 -1.61803 0.61803 2.00000
9 2.00000 0.20906 -1.95630 -0.61803 1.82709 1.00000 -1.61803 -1.33826 1.33826 1.61803 -1.00000 -1.82709 0.61803 1.95630 -0.20906 -2.00000
10 2.00000 -0.20906 -1.95630 0.61803 1.82709 -1.00000 -1.61803 1.33826 1.33826 -1.61803 -1.00000 1.82709 0.61803 -1.95630 -0.20906 2.00000
11 2.00000 -0.61803 -1.61803 1.61803 0.61803 -2.00000 0.61803 1.61803 -1.61803 -0.61803 2.00000 -0.61803 -1.61803 1.61803 0.61803 -2.00000
12 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000
13 2.00000 -1.33826 -0.20906 1.61803 -1.95630 1.00000 0.61803 -1.82709 1.82709 -0.61803 -1.00000 1.95630 -1.61803 0.20906 1.33826 -2.00000
14 2.00000 -1.61803 0.61803 0.61803 -1.61803 2.00000 -1.61803 0.61803 0.61803 -1.61803 2.00000 -1.61803 0.61803 0.61803 -1.61803 2.00000
15 2.00000 -1.82709 1.33826 -0.61803 -0.20906 1.00000 -1.61803 1.95630 -1.95630 1.61803 -1.00000 0.20906 0.61803 -1.33826 1.82709 -2.00000
16 2.00000 -1.95630 1.82709 -1.61803 1.33826 -1.00000 0.61803 -0.20906 -0.20906 0.61803 -1.00000 1.33826 -1.61803 1.82709 -1.95630 2.00000

72
data/Symmetry/C30h Normal file
View File

@ -0,0 +1,72 @@
Group C30h
n 32
Irred Operation
1 Ag E
2 Bg C30
3 E1g C15
4 E2g C10
5 E3g C15^2
6 E4g C6
7 E5g C5
8 E6g C30^7
9 E7g C15^4
10 E8g C10^3
11 E9g C3
12 E10g C30^11
13 E11g C5^2
14 E12g C30^13
15 E13g C15^7
16 E14g C2
17 Au i
18 Bu S30
19 E1u S15
20 E2u S10
21 E3u S15^2
22 E4u S6
23 E5u S5
24 E6u S30^7
25 E7u S15^4
26 E8u S10^3
27 E9u S3
28 E10u S30^11
29 E11u S5^2
30 E12u S30^13
31 E13u S15^7
32 E14u sh
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 -1.00000
3 2.00000 1.95630 1.82709 1.61803 1.33826 1.00000 0.61803 0.20906 -0.20906 -0.61803 -1.00000 -1.33826 -1.61803 -1.82709 -1.95630 -2.00000 2.00000 -1.95630 -1.82709 -1.61803 -1.33826 -1.00000 -0.61803 -0.20906 0.20906 0.61803 1.00000 1.33826 1.61803 1.82709 1.95630 -2.00000
4 2.00000 1.82709 1.33826 0.61803 -0.20906 -1.00000 -1.61803 -1.95630 -1.95630 -1.61803 -1.00000 -0.20906 0.61803 1.33826 1.82709 2.00000 2.00000 1.82709 1.33826 0.61803 -0.20906 -1.00000 -1.61803 -1.95630 -1.95630 -1.61803 -1.00000 -0.20906 0.61803 1.33826 1.82709 2.00000
5 2.00000 1.61803 0.61803 -0.61803 -1.61803 -2.00000 -1.61803 -0.61803 0.61803 1.61803 2.00000 1.61803 0.61803 -0.61803 -1.61803 -2.00000 2.00000 -1.61803 -0.61803 0.61803 1.61803 2.00000 1.61803 0.61803 -0.61803 -1.61803 -2.00000 -1.61803 -0.61803 0.61803 1.61803 -2.00000
6 2.00000 1.33826 -0.20906 -1.61803 -1.95630 -1.00000 0.61803 1.82709 1.82709 0.61803 -1.00000 -1.95630 -1.61803 -0.20906 1.33826 2.00000 2.00000 1.33826 -0.20906 -1.61803 -1.95630 -1.00000 0.61803 1.82709 1.82709 0.61803 -1.00000 -1.95630 -1.61803 -0.20906 1.33826 2.00000
7 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 1.00000 -1.00000 -2.00000 2.00000 -1.00000 1.00000 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 -2.00000
8 2.00000 0.61803 -1.61803 -1.61803 0.61803 2.00000 0.61803 -1.61803 -1.61803 0.61803 2.00000 0.61803 -1.61803 -1.61803 0.61803 2.00000 2.00000 0.61803 -1.61803 -1.61803 0.61803 2.00000 0.61803 -1.61803 -1.61803 0.61803 2.00000 0.61803 -1.61803 -1.61803 0.61803 2.00000
9 2.00000 0.20906 -1.95630 -0.61803 1.82709 1.00000 -1.61803 -1.33826 1.33826 1.61803 -1.00000 -1.82709 0.61803 1.95630 -0.20906 -2.00000 2.00000 -0.20906 1.95630 0.61803 -1.82709 -1.00000 1.61803 1.33826 -1.33826 -1.61803 1.00000 1.82709 -0.61803 -1.95630 0.20906 -2.00000
10 2.00000 -0.20906 -1.95630 0.61803 1.82709 -1.00000 -1.61803 1.33826 1.33826 -1.61803 -1.00000 1.82709 0.61803 -1.95630 -0.20906 2.00000 2.00000 -0.20906 -1.95630 0.61803 1.82709 -1.00000 -1.61803 1.33826 1.33826 -1.61803 -1.00000 1.82709 0.61803 -1.95630 -0.20906 2.00000
11 2.00000 -0.61803 -1.61803 1.61803 0.61803 -2.00000 0.61803 1.61803 -1.61803 -0.61803 2.00000 -0.61803 -1.61803 1.61803 0.61803 -2.00000 2.00000 0.61803 1.61803 -1.61803 -0.61803 2.00000 -0.61803 -1.61803 1.61803 0.61803 -2.00000 0.61803 1.61803 -1.61803 -0.61803 -2.00000
12 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000
13 2.00000 -1.33826 -0.20906 1.61803 -1.95630 1.00000 0.61803 -1.82709 1.82709 -0.61803 -1.00000 1.95630 -1.61803 0.20906 1.33826 -2.00000 2.00000 1.33826 0.20906 -1.61803 1.95630 -1.00000 -0.61803 1.82709 -1.82709 0.61803 1.00000 -1.95630 1.61803 -0.20906 -1.33826 -2.00000
14 2.00000 -1.61803 0.61803 0.61803 -1.61803 2.00000 -1.61803 0.61803 0.61803 -1.61803 2.00000 -1.61803 0.61803 0.61803 -1.61803 2.00000 2.00000 -1.61803 0.61803 0.61803 -1.61803 2.00000 -1.61803 0.61803 0.61803 -1.61803 2.00000 -1.61803 0.61803 0.61803 -1.61803 2.00000
15 2.00000 -1.82709 1.33826 -0.61803 -0.20906 1.00000 -1.61803 1.95630 -1.95630 1.61803 -1.00000 0.20906 0.61803 -1.33826 1.82709 -2.00000 2.00000 1.82709 -1.33826 0.61803 0.20906 -1.00000 1.61803 -1.95630 1.95630 -1.61803 1.00000 -0.20906 -0.61803 1.33826 -1.82709 -2.00000
16 2.00000 -1.95630 1.82709 -1.61803 1.33826 -1.00000 0.61803 -0.20906 -0.20906 0.61803 -1.00000 1.33826 -1.61803 1.82709 -1.95630 2.00000 2.00000 -1.95630 1.82709 -1.61803 1.33826 -1.00000 0.61803 -0.20906 -0.20906 0.61803 -1.00000 1.33826 -1.61803 1.82709 -1.95630 2.00000
17 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000
18 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 -1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000
19 2.00000 1.95630 1.82709 1.61803 1.33826 1.00000 0.61803 0.20906 -0.20906 -0.61803 -1.00000 -1.33826 -1.61803 -1.82709 -1.95630 -2.00000 -2.00000 1.95630 1.82709 1.61803 1.33826 1.00000 0.61803 0.20906 -0.20906 -0.61803 -1.00000 -1.33826 -1.61803 -1.82709 -1.95630 2.00000
20 2.00000 1.82709 1.33826 0.61803 -0.20906 -1.00000 -1.61803 -1.95630 -1.95630 -1.61803 -1.00000 -0.20906 0.61803 1.33826 1.82709 2.00000 -2.00000 -1.82709 -1.33826 -0.61803 0.20906 1.00000 1.61803 1.95630 1.95630 1.61803 1.00000 0.20906 -0.61803 -1.33826 -1.82709 -2.00000
21 2.00000 1.61803 0.61803 -0.61803 -1.61803 -2.00000 -1.61803 -0.61803 0.61803 1.61803 2.00000 1.61803 0.61803 -0.61803 -1.61803 -2.00000 -2.00000 1.61803 0.61803 -0.61803 -1.61803 -2.00000 -1.61803 -0.61803 0.61803 1.61803 2.00000 1.61803 0.61803 -0.61803 -1.61803 2.00000
22 2.00000 1.33826 -0.20906 -1.61803 -1.95630 -1.00000 0.61803 1.82709 1.82709 0.61803 -1.00000 -1.95630 -1.61803 -0.20906 1.33826 2.00000 -2.00000 -1.33826 0.20906 1.61803 1.95630 1.00000 -0.61803 -1.82709 -1.82709 -0.61803 1.00000 1.95630 1.61803 0.20906 -1.33826 -2.00000
23 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 1.00000 -1.00000 -2.00000 -2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 1.00000 -1.00000 2.00000
24 2.00000 0.61803 -1.61803 -1.61803 0.61803 2.00000 0.61803 -1.61803 -1.61803 0.61803 2.00000 0.61803 -1.61803 -1.61803 0.61803 2.00000 -2.00000 -0.61803 1.61803 1.61803 -0.61803 -2.00000 -0.61803 1.61803 1.61803 -0.61803 -2.00000 -0.61803 1.61803 1.61803 -0.61803 -2.00000
25 2.00000 0.20906 -1.95630 -0.61803 1.82709 1.00000 -1.61803 -1.33826 1.33826 1.61803 -1.00000 -1.82709 0.61803 1.95630 -0.20906 -2.00000 -2.00000 0.20906 -1.95630 -0.61803 1.82709 1.00000 -1.61803 -1.33826 1.33826 1.61803 -1.00000 -1.82709 0.61803 1.95630 -0.20906 2.00000
26 2.00000 -0.20906 -1.95630 0.61803 1.82709 -1.00000 -1.61803 1.33826 1.33826 -1.61803 -1.00000 1.82709 0.61803 -1.95630 -0.20906 2.00000 -2.00000 0.20906 1.95630 -0.61803 -1.82709 1.00000 1.61803 -1.33826 -1.33826 1.61803 1.00000 -1.82709 -0.61803 1.95630 0.20906 -2.00000
27 2.00000 -0.61803 -1.61803 1.61803 0.61803 -2.00000 0.61803 1.61803 -1.61803 -0.61803 2.00000 -0.61803 -1.61803 1.61803 0.61803 -2.00000 -2.00000 -0.61803 -1.61803 1.61803 0.61803 -2.00000 0.61803 1.61803 -1.61803 -0.61803 2.00000 -0.61803 -1.61803 1.61803 0.61803 2.00000
28 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -2.00000 1.00000 1.00000 -2.00000 1.00000 1.00000 -2.00000 1.00000 1.00000 -2.00000 1.00000 1.00000 -2.00000 1.00000 1.00000 -2.00000
29 2.00000 -1.33826 -0.20906 1.61803 -1.95630 1.00000 0.61803 -1.82709 1.82709 -0.61803 -1.00000 1.95630 -1.61803 0.20906 1.33826 -2.00000 -2.00000 -1.33826 -0.20906 1.61803 -1.95630 1.00000 0.61803 -1.82709 1.82709 -0.61803 -1.00000 1.95630 -1.61803 0.20906 1.33826 2.00000
30 2.00000 -1.61803 0.61803 0.61803 -1.61803 2.00000 -1.61803 0.61803 0.61803 -1.61803 2.00000 -1.61803 0.61803 0.61803 -1.61803 2.00000 -2.00000 1.61803 -0.61803 -0.61803 1.61803 -2.00000 1.61803 -0.61803 -0.61803 1.61803 -2.00000 1.61803 -0.61803 -0.61803 1.61803 -2.00000
31 2.00000 -1.82709 1.33826 -0.61803 -0.20906 1.00000 -1.61803 1.95630 -1.95630 1.61803 -1.00000 0.20906 0.61803 -1.33826 1.82709 -2.00000 -2.00000 -1.82709 1.33826 -0.61803 -0.20906 1.00000 -1.61803 1.95630 -1.95630 1.61803 -1.00000 0.20906 0.61803 -1.33826 1.82709 2.00000
32 2.00000 -1.95630 1.82709 -1.61803 1.33826 -1.00000 0.61803 -0.20906 -0.20906 0.61803 -1.00000 1.33826 -1.61803 1.82709 -1.95630 2.00000 -2.00000 1.95630 -1.82709 1.61803 -1.33826 1.00000 -0.61803 0.20906 0.20906 -0.61803 1.00000 -1.33826 1.61803 -1.82709 1.95630 -2.00000

44
data/Symmetry/C30v Normal file
View File

@ -0,0 +1,44 @@
Group C30v
n 18
Irred Operation
1 A1 E
2 A2 C30
3 B1 C15
4 B2 C10
5 E1 C15^2
6 E2 C6
7 E3 C5
8 E4 C30^7
9 E5 C15^4
10 E6 C10^3
11 E7 C3
12 E8 C30^11
13 E9 C5^2
14 E10 C30^13
15 E11 C15^7
16 E12 C2
17 E13 sv
18 E14 sd
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000
3 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000
4 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 -1.00000 1.00000
5 2.00000 1.95630 1.82709 1.61803 1.33826 1.00000 0.61803 0.20906 -0.20906 -0.61803 -1.00000 -1.33826 -1.61803 -1.82709 -1.95630 -2.00000 0.00000 0.00000
6 2.00000 1.82709 1.33826 0.61803 -0.20906 -1.00000 -1.61803 -1.95630 -1.95630 -1.61803 -1.00000 -0.20906 0.61803 1.33826 1.82709 2.00000 0.00000 0.00000
7 2.00000 1.61803 0.61803 -0.61803 -1.61803 -2.00000 -1.61803 -0.61803 0.61803 1.61803 2.00000 1.61803 0.61803 -0.61803 -1.61803 -2.00000 0.00000 0.00000
8 2.00000 1.33826 -0.20906 -1.61803 -1.95630 -1.00000 0.61803 1.82709 1.82709 0.61803 -1.00000 -1.95630 -1.61803 -0.20906 1.33826 2.00000 0.00000 0.00000
9 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 1.00000 -1.00000 -2.00000 0.00000 0.00000
10 2.00000 0.61803 -1.61803 -1.61803 0.61803 2.00000 0.61803 -1.61803 -1.61803 0.61803 2.00000 0.61803 -1.61803 -1.61803 0.61803 2.00000 0.00000 0.00000
11 2.00000 0.20906 -1.95630 -0.61803 1.82709 1.00000 -1.61803 -1.33826 1.33826 1.61803 -1.00000 -1.82709 0.61803 1.95630 -0.20906 -2.00000 0.00000 0.00000
12 2.00000 -0.20906 -1.95630 0.61803 1.82709 -1.00000 -1.61803 1.33826 1.33826 -1.61803 -1.00000 1.82709 0.61803 -1.95630 -0.20906 2.00000 0.00000 0.00000
13 2.00000 -0.61803 -1.61803 1.61803 0.61803 -2.00000 0.61803 1.61803 -1.61803 -0.61803 2.00000 -0.61803 -1.61803 1.61803 0.61803 -2.00000 0.00000 0.00000
14 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 0.00000 0.00000
15 2.00000 -1.33826 -0.20906 1.61803 -1.95630 1.00000 0.61803 -1.82709 1.82709 -0.61803 -1.00000 1.95630 -1.61803 0.20906 1.33826 -2.00000 0.00000 0.00000
16 2.00000 -1.61803 0.61803 0.61803 -1.61803 2.00000 -1.61803 0.61803 0.61803 -1.61803 2.00000 -1.61803 0.61803 0.61803 -1.61803 2.00000 0.00000 0.00000
17 2.00000 -1.82709 1.33826 -0.61803 -0.20906 1.00000 -1.61803 1.95630 -1.95630 1.61803 -1.00000 0.20906 0.61803 -1.33826 1.82709 -2.00000 0.00000 0.00000
18 2.00000 -1.95630 1.82709 -1.61803 1.33826 -1.00000 0.61803 -0.20906 -0.20906 0.61803 -1.00000 1.33826 -1.61803 1.82709 -1.95630 2.00000 0.00000 0.00000

40
data/Symmetry/C31 Normal file
View File

@ -0,0 +1,40 @@
Group C31
n 16
Irred Operation
1 A E
2 E1 C31
3 E2 C31^2
4 E3 C31^3
5 E4 C31^4
6 E5 C31^5
7 E6 C31^6
8 E7 C31^7
9 E8 C31^8
10 E9 C31^9
11 E10 C31^10
12 E11 C31^11
13 E12 C31^12
14 E13 C31^13
15 E14 C31^14
16 E15 C31^15
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 2.00000 1.95906 1.83792 1.64153 1.37793 1.05793 0.69461 0.30286 -0.10130 -0.50131 -0.88079 -1.22421 -1.51752 -1.74869 -1.90828 -1.98974
3 2.00000 1.83792 1.37793 0.69461 -0.10130 -0.88079 -1.51752 -1.90828 -1.98974 -1.74869 -1.22421 -0.50131 0.30286 1.05793 1.64153 1.95906
4 2.00000 1.64153 0.69461 -0.50131 -1.51752 -1.98974 -1.74869 -0.88079 0.30286 1.37793 1.95906 1.83792 1.05793 -0.10130 -1.22421 -1.90828
5 2.00000 1.37793 -0.10130 -1.51752 -1.98974 -1.22421 0.30286 1.64153 1.95906 1.05793 -0.50131 -1.74869 -1.90828 -0.88079 0.69461 1.83792
6 2.00000 1.05793 -0.88079 -1.98974 -1.22421 0.69461 1.95906 1.37793 -0.50131 -1.90828 -1.51752 0.30286 1.83792 1.64153 -0.10130 -1.74869
7 2.00000 0.69461 -1.51752 -1.74869 0.30286 1.95906 1.05793 -1.22421 -1.90828 -0.10130 1.83792 1.37793 -0.88079 -1.98974 -0.50131 1.64153
8 2.00000 0.30286 -1.90828 -0.88079 1.64153 1.37793 -1.22421 -1.74869 0.69461 1.95906 -0.10130 -1.98974 -0.50131 1.83792 1.05793 -1.51752
9 2.00000 -0.10130 -1.98974 0.30286 1.95906 -0.50131 -1.90828 0.69461 1.83792 -0.88079 -1.74869 1.05793 1.64153 -1.22421 -1.51752 1.37793
10 2.00000 -0.50131 -1.74869 1.37793 1.05793 -1.90828 -0.10130 1.95906 -0.88079 -1.51752 1.64153 0.69461 -1.98974 0.30286 1.83792 -1.22421
11 2.00000 -0.88079 -1.22421 1.95906 -0.50131 -1.51752 1.83792 -0.10130 -1.74869 1.64153 0.30286 -1.90828 1.37793 0.69461 -1.98974 1.05793
12 2.00000 -1.22421 -0.50131 1.83792 -1.74869 0.30286 1.37793 -1.98974 1.05793 0.69461 -1.90828 1.64153 -0.10130 -1.51752 1.95906 -0.88079
13 2.00000 -1.51752 0.30286 1.05793 -1.90828 1.83792 -0.88079 -0.50131 1.64153 -1.98974 1.37793 -0.10130 -1.22421 1.95906 -1.74869 0.69461
14 2.00000 -1.74869 1.05793 -0.10130 -0.88079 1.64153 -1.98974 1.83792 -1.22421 0.30286 0.69461 -1.51752 1.95906 -1.90828 1.37793 -0.50131
15 2.00000 -1.90828 1.64153 -1.22421 0.69461 -0.10130 -0.50131 1.05793 -1.51752 1.83792 -1.98974 1.95906 -1.74869 1.37793 -0.88079 0.30286
16 2.00000 -1.98974 1.95906 -1.90828 1.83792 -1.74869 1.64153 -1.51752 1.37793 -1.22421 1.05793 -0.88079 0.69461 -0.50131 0.30286 -0.10130

72
data/Symmetry/C31h Normal file
View File

@ -0,0 +1,72 @@
Group C31h
n 32
Irred Operation
1 A' E
2 A" C31
3 E1' C31^2
4 E1" C31^3
5 E2' C31^4
6 E2" C31^5
7 E3' C31^6
8 E3" C31^7
9 E4' C31^8
10 E4" C31^9
11 E5' C31^10
12 E5" C31^11
13 E6' C31^12
14 E6" C31^13
15 E7' C31^14
16 E7" C31^15
17 E8' sh
18 E8" S31
19 E9' S31^3
20 E9" S31^5
21 E10' S31^7
22 E10" S31^9
23 E11' S31^11
24 E11" S31^13
25 E12' S31^15
26 E12" S31^17
27 E13' S31^19
28 E13" S31^21
29 E14' S31^23
30 E14" S31^25
31 E15' S31^27
32 E15" S31^29
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000
3 2.00000 1.95906 1.83792 1.64153 1.37793 1.05793 0.69461 0.30286 -0.10130 -0.50131 -0.88079 -1.22421 -1.51752 -1.74869 -1.90828 -1.98974 2.00000 1.95906 1.64153 1.05793 0.30286 -0.50131 -1.22421 -1.74869 -1.98974 -1.90828 -1.51752 -0.88079 -0.10130 0.69461 1.37793 1.83792
4 2.00000 1.95906 1.83792 1.64153 1.37793 1.05793 0.69461 0.30286 -0.10130 -0.50131 -0.88079 -1.22421 -1.51752 -1.74869 -1.90828 -1.98974 -2.00000 -1.95906 -1.64153 -1.05793 -0.30286 0.50131 1.22421 1.74869 1.98974 1.90828 1.51752 0.88079 0.10130 -0.69461 -1.37793 -1.83792
5 2.00000 1.83792 1.37793 0.69461 -0.10130 -0.88079 -1.51752 -1.90828 -1.98974 -1.74869 -1.22421 -0.50131 0.30286 1.05793 1.64153 1.95906 2.00000 1.83792 0.69461 -0.88079 -1.90828 -1.74869 -0.50131 1.05793 1.95906 1.64153 0.30286 -1.22421 -1.98974 -1.51752 -0.10130 1.37793
6 2.00000 1.83792 1.37793 0.69461 -0.10130 -0.88079 -1.51752 -1.90828 -1.98974 -1.74869 -1.22421 -0.50131 0.30286 1.05793 1.64153 1.95906 -2.00000 -1.83792 -0.69461 0.88079 1.90828 1.74869 0.50131 -1.05793 -1.95906 -1.64153 -0.30286 1.22421 1.98974 1.51752 0.10130 -1.37793
7 2.00000 1.64153 0.69461 -0.50131 -1.51752 -1.98974 -1.74869 -0.88079 0.30286 1.37793 1.95906 1.83792 1.05793 -0.10130 -1.22421 -1.90828 2.00000 1.64153 -0.50131 -1.98974 -0.88079 1.37793 1.83792 -0.10130 -1.90828 -1.22421 1.05793 1.95906 0.30286 -1.74869 -1.51752 0.69461
8 2.00000 1.64153 0.69461 -0.50131 -1.51752 -1.98974 -1.74869 -0.88079 0.30286 1.37793 1.95906 1.83792 1.05793 -0.10130 -1.22421 -1.90828 -2.00000 -1.64153 0.50131 1.98974 0.88079 -1.37793 -1.83792 0.10130 1.90828 1.22421 -1.05793 -1.95906 -0.30286 1.74869 1.51752 -0.69461
9 2.00000 1.37793 -0.10130 -1.51752 -1.98974 -1.22421 0.30286 1.64153 1.95906 1.05793 -0.50131 -1.74869 -1.90828 -0.88079 0.69461 1.83792 2.00000 1.37793 -1.51752 -1.22421 1.64153 1.05793 -1.74869 -0.88079 1.83792 0.69461 -1.90828 -0.50131 1.95906 0.30286 -1.98974 -0.10130
10 2.00000 1.37793 -0.10130 -1.51752 -1.98974 -1.22421 0.30286 1.64153 1.95906 1.05793 -0.50131 -1.74869 -1.90828 -0.88079 0.69461 1.83792 -2.00000 -1.37793 1.51752 1.22421 -1.64153 -1.05793 1.74869 0.88079 -1.83792 -0.69461 1.90828 0.50131 -1.95906 -0.30286 1.98974 0.10130
11 2.00000 1.05793 -0.88079 -1.98974 -1.22421 0.69461 1.95906 1.37793 -0.50131 -1.90828 -1.51752 0.30286 1.83792 1.64153 -0.10130 -1.74869 2.00000 1.05793 -1.98974 0.69461 1.37793 -1.90828 0.30286 1.64153 -1.74869 -0.10130 1.83792 -1.51752 -0.50131 1.95906 -1.22421 -0.88079
12 2.00000 1.05793 -0.88079 -1.98974 -1.22421 0.69461 1.95906 1.37793 -0.50131 -1.90828 -1.51752 0.30286 1.83792 1.64153 -0.10130 -1.74869 -2.00000 -1.05793 1.98974 -0.69461 -1.37793 1.90828 -0.30286 -1.64153 1.74869 0.10130 -1.83792 1.51752 0.50131 -1.95906 1.22421 0.88079
13 2.00000 0.69461 -1.51752 -1.74869 0.30286 1.95906 1.05793 -1.22421 -1.90828 -0.10130 1.83792 1.37793 -0.88079 -1.98974 -0.50131 1.64153 2.00000 0.69461 -1.74869 1.95906 -1.22421 -0.10130 1.37793 -1.98974 1.64153 -0.50131 -0.88079 1.83792 -1.90828 1.05793 0.30286 -1.51752
14 2.00000 0.69461 -1.51752 -1.74869 0.30286 1.95906 1.05793 -1.22421 -1.90828 -0.10130 1.83792 1.37793 -0.88079 -1.98974 -0.50131 1.64153 -2.00000 -0.69461 1.74869 -1.95906 1.22421 0.10130 -1.37793 1.98974 -1.64153 0.50131 0.88079 -1.83792 1.90828 -1.05793 -0.30286 1.51752
15 2.00000 0.30286 -1.90828 -0.88079 1.64153 1.37793 -1.22421 -1.74869 0.69461 1.95906 -0.10130 -1.98974 -0.50131 1.83792 1.05793 -1.51752 2.00000 0.30286 -0.88079 1.37793 -1.74869 1.95906 -1.98974 1.83792 -1.51752 1.05793 -0.50131 -0.10130 0.69461 -1.22421 1.64153 -1.90828
16 2.00000 0.30286 -1.90828 -0.88079 1.64153 1.37793 -1.22421 -1.74869 0.69461 1.95906 -0.10130 -1.98974 -0.50131 1.83792 1.05793 -1.51752 -2.00000 -0.30286 0.88079 -1.37793 1.74869 -1.95906 1.98974 -1.83792 1.51752 -1.05793 0.50131 0.10130 -0.69461 1.22421 -1.64153 1.90828
17 2.00000 -0.10130 -1.98974 0.30286 1.95906 -0.50131 -1.90828 0.69461 1.83792 -0.88079 -1.74869 1.05793 1.64153 -1.22421 -1.51752 1.37793 2.00000 -0.10130 0.30286 -0.50131 0.69461 -0.88079 1.05793 -1.22421 1.37793 -1.51752 1.64153 -1.74869 1.83792 -1.90828 1.95906 -1.98974
18 2.00000 -0.10130 -1.98974 0.30286 1.95906 -0.50131 -1.90828 0.69461 1.83792 -0.88079 -1.74869 1.05793 1.64153 -1.22421 -1.51752 1.37793 -2.00000 0.10130 -0.30286 0.50131 -0.69461 0.88079 -1.05793 1.22421 -1.37793 1.51752 -1.64153 1.74869 -1.83792 1.90828 -1.95906 1.98974
19 2.00000 -0.50131 -1.74869 1.37793 1.05793 -1.90828 -0.10130 1.95906 -0.88079 -1.51752 1.64153 0.69461 -1.98974 0.30286 1.83792 -1.22421 2.00000 -0.50131 1.37793 -1.90828 1.95906 -1.51752 0.69461 0.30286 -1.22421 1.83792 -1.98974 1.64153 -0.88079 -0.10130 1.05793 -1.74869
20 2.00000 -0.50131 -1.74869 1.37793 1.05793 -1.90828 -0.10130 1.95906 -0.88079 -1.51752 1.64153 0.69461 -1.98974 0.30286 1.83792 -1.22421 -2.00000 0.50131 -1.37793 1.90828 -1.95906 1.51752 -0.69461 -0.30286 1.22421 -1.83792 1.98974 -1.64153 0.88079 0.10130 -1.05793 1.74869
21 2.00000 -0.88079 -1.22421 1.95906 -0.50131 -1.51752 1.83792 -0.10130 -1.74869 1.64153 0.30286 -1.90828 1.37793 0.69461 -1.98974 1.05793 2.00000 -0.88079 1.95906 -1.51752 -0.10130 1.64153 -1.90828 0.69461 1.05793 -1.98974 1.37793 0.30286 -1.74869 1.83792 -0.50131 -1.22421
22 2.00000 -0.88079 -1.22421 1.95906 -0.50131 -1.51752 1.83792 -0.10130 -1.74869 1.64153 0.30286 -1.90828 1.37793 0.69461 -1.98974 1.05793 -2.00000 0.88079 -1.95906 1.51752 0.10130 -1.64153 1.90828 -0.69461 -1.05793 1.98974 -1.37793 -0.30286 1.74869 -1.83792 0.50131 1.22421
23 2.00000 -1.22421 -0.50131 1.83792 -1.74869 0.30286 1.37793 -1.98974 1.05793 0.69461 -1.90828 1.64153 -0.10130 -1.51752 1.95906 -0.88079 2.00000 -1.22421 1.83792 0.30286 -1.98974 0.69461 1.64153 -1.51752 -0.88079 1.95906 -0.10130 -1.90828 1.05793 1.37793 -1.74869 -0.50131
24 2.00000 -1.22421 -0.50131 1.83792 -1.74869 0.30286 1.37793 -1.98974 1.05793 0.69461 -1.90828 1.64153 -0.10130 -1.51752 1.95906 -0.88079 -2.00000 1.22421 -1.83792 -0.30286 1.98974 -0.69461 -1.64153 1.51752 0.88079 -1.95906 0.10130 1.90828 -1.05793 -1.37793 1.74869 0.50131
25 2.00000 -1.51752 0.30286 1.05793 -1.90828 1.83792 -0.88079 -0.50131 1.64153 -1.98974 1.37793 -0.10130 -1.22421 1.95906 -1.74869 0.69461 2.00000 -1.51752 1.05793 1.83792 -0.50131 -1.98974 -0.10130 1.95906 0.69461 -1.74869 -1.22421 1.37793 1.64153 -0.88079 -1.90828 0.30286
26 2.00000 -1.51752 0.30286 1.05793 -1.90828 1.83792 -0.88079 -0.50131 1.64153 -1.98974 1.37793 -0.10130 -1.22421 1.95906 -1.74869 0.69461 -2.00000 1.51752 -1.05793 -1.83792 0.50131 1.98974 0.10130 -1.95906 -0.69461 1.74869 1.22421 -1.37793 -1.64153 0.88079 1.90828 -0.30286
27 2.00000 -1.74869 1.05793 -0.10130 -0.88079 1.64153 -1.98974 1.83792 -1.22421 0.30286 0.69461 -1.51752 1.95906 -1.90828 1.37793 -0.50131 2.00000 -1.74869 -0.10130 1.64153 1.83792 0.30286 -1.51752 -1.90828 -0.50131 1.37793 1.95906 0.69461 -1.22421 -1.98974 -0.88079 1.05793
28 2.00000 -1.74869 1.05793 -0.10130 -0.88079 1.64153 -1.98974 1.83792 -1.22421 0.30286 0.69461 -1.51752 1.95906 -1.90828 1.37793 -0.50131 -2.00000 1.74869 0.10130 -1.64153 -1.83792 -0.30286 1.51752 1.90828 0.50131 -1.37793 -1.95906 -0.69461 1.22421 1.98974 0.88079 -1.05793
29 2.00000 -1.90828 1.64153 -1.22421 0.69461 -0.10130 -0.50131 1.05793 -1.51752 1.83792 -1.98974 1.95906 -1.74869 1.37793 -0.88079 0.30286 2.00000 -1.90828 -1.22421 -0.10130 1.05793 1.83792 1.95906 1.37793 0.30286 -0.88079 -1.74869 -1.98974 -1.51752 -0.50131 0.69461 1.64153
30 2.00000 -1.90828 1.64153 -1.22421 0.69461 -0.10130 -0.50131 1.05793 -1.51752 1.83792 -1.98974 1.95906 -1.74869 1.37793 -0.88079 0.30286 -2.00000 1.90828 1.22421 0.10130 -1.05793 -1.83792 -1.95906 -1.37793 -0.30286 0.88079 1.74869 1.98974 1.51752 0.50131 -0.69461 -1.64153
31 2.00000 -1.98974 1.95906 -1.90828 1.83792 -1.74869 1.64153 -1.51752 1.37793 -1.22421 1.05793 -0.88079 0.69461 -0.50131 0.30286 -0.10130 2.00000 -1.98974 -1.90828 -1.74869 -1.51752 -1.22421 -0.88079 -0.50131 -0.10130 0.30286 0.69461 1.05793 1.37793 1.64153 1.83792 1.95906
32 2.00000 -1.98974 1.95906 -1.90828 1.83792 -1.74869 1.64153 -1.51752 1.37793 -1.22421 1.05793 -0.88079 0.69461 -0.50131 0.30286 -0.10130 -2.00000 1.98974 1.90828 1.74869 1.51752 1.22421 0.88079 0.50131 0.10130 -0.30286 -0.69461 -1.05793 -1.37793 -1.64153 -1.83792 -1.95906

42
data/Symmetry/C31v Normal file
View File

@ -0,0 +1,42 @@
Group C31v
n 17
Irred Operation
1 A1 E
2 A2 C31
3 E1 C31^2
4 E2 C31^3
5 E3 C31^4
6 E4 C31^5
7 E5 C31^6
8 E6 C31^7
9 E7 C31^8
10 E8 C31^9
11 E9 C31^10
12 E10 C31^11
13 E11 C31^12
14 E12 C31^13
15 E13 C31^14
16 E14 C31^15
17 E15 sv
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000
3 2.00000 1.95906 1.83792 1.64153 1.37793 1.05793 0.69461 0.30286 -0.10130 -0.50131 -0.88079 -1.22421 -1.51752 -1.74869 -1.90828 -1.98974 0.00000
4 2.00000 1.83792 1.37793 0.69461 -0.10130 -0.88079 -1.51752 -1.90828 -1.98974 -1.74869 -1.22421 -0.50131 0.30286 1.05793 1.64153 1.95906 0.00000
5 2.00000 1.64153 0.69461 -0.50131 -1.51752 -1.98974 -1.74869 -0.88079 0.30286 1.37793 1.95906 1.83792 1.05793 -0.10130 -1.22421 -1.90828 0.00000
6 2.00000 1.37793 -0.10130 -1.51752 -1.98974 -1.22421 0.30286 1.64153 1.95906 1.05793 -0.50131 -1.74869 -1.90828 -0.88079 0.69461 1.83792 0.00000
7 2.00000 1.05793 -0.88079 -1.98974 -1.22421 0.69461 1.95906 1.37793 -0.50131 -1.90828 -1.51752 0.30286 1.83792 1.64153 -0.10130 -1.74869 0.00000
8 2.00000 0.69461 -1.51752 -1.74869 0.30286 1.95906 1.05793 -1.22421 -1.90828 -0.10130 1.83792 1.37793 -0.88079 -1.98974 -0.50131 1.64153 0.00000
9 2.00000 0.30286 -1.90828 -0.88079 1.64153 1.37793 -1.22421 -1.74869 0.69461 1.95906 -0.10130 -1.98974 -0.50131 1.83792 1.05793 -1.51752 0.00000
10 2.00000 -0.10130 -1.98974 0.30286 1.95906 -0.50131 -1.90828 0.69461 1.83792 -0.88079 -1.74869 1.05793 1.64153 -1.22421 -1.51752 1.37793 0.00000
11 2.00000 -0.50131 -1.74869 1.37793 1.05793 -1.90828 -0.10130 1.95906 -0.88079 -1.51752 1.64153 0.69461 -1.98974 0.30286 1.83792 -1.22421 0.00000
12 2.00000 -0.88079 -1.22421 1.95906 -0.50131 -1.51752 1.83792 -0.10130 -1.74869 1.64153 0.30286 -1.90828 1.37793 0.69461 -1.98974 1.05793 0.00000
13 2.00000 -1.22421 -0.50131 1.83792 -1.74869 0.30286 1.37793 -1.98974 1.05793 0.69461 -1.90828 1.64153 -0.10130 -1.51752 1.95906 -0.88079 0.00000
14 2.00000 -1.51752 0.30286 1.05793 -1.90828 1.83792 -0.88079 -0.50131 1.64153 -1.98974 1.37793 -0.10130 -1.22421 1.95906 -1.74869 0.69461 0.00000
15 2.00000 -1.74869 1.05793 -0.10130 -0.88079 1.64153 -1.98974 1.83792 -1.22421 0.30286 0.69461 -1.51752 1.95906 -1.90828 1.37793 -0.50131 0.00000
16 2.00000 -1.90828 1.64153 -1.22421 0.69461 -0.10130 -0.50131 1.05793 -1.51752 1.83792 -1.98974 1.95906 -1.74869 1.37793 -0.88079 0.30286 0.00000
17 2.00000 -1.98974 1.95906 -1.90828 1.83792 -1.74869 1.64153 -1.51752 1.37793 -1.22421 1.05793 -0.88079 0.69461 -0.50131 0.30286 -0.10130 0.00000

42
data/Symmetry/C32 Normal file
View File

@ -0,0 +1,42 @@
Group C32
n 17
Irred Operation
1 A E
2 B C32
3 E1 C16
4 E2 C32^3
5 E3 C8
6 E4 C32^5
7 E5 C16^3
8 E6 C32^7
9 E7 C4
10 E8 C32^9
11 E9 C16^5
12 E10 C32^11
13 E11 C8^3
14 E12 C32^13
15 E13 C16^7
16 E14 C32^15
17 E15 C2
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000
3 2.00000 1.96157 1.84776 1.66294 1.41421 1.11114 0.76537 0.39018 0.00000 -0.39018 -0.76537 -1.11114 -1.41421 -1.66294 -1.84776 -1.96157 -2.00000
4 2.00000 1.84776 1.41421 0.76537 0.00000 -0.76537 -1.41421 -1.84776 -2.00000 -1.84776 -1.41421 -0.76537 0.00000 0.76537 1.41421 1.84776 2.00000
5 2.00000 1.66294 0.76537 -0.39018 -1.41421 -1.96157 -1.84776 -1.11114 0.00000 1.11114 1.84776 1.96157 1.41421 0.39018 -0.76537 -1.66294 -2.00000
6 2.00000 1.41421 0.00000 -1.41421 -2.00000 -1.41421 0.00000 1.41421 2.00000 1.41421 0.00000 -1.41421 -2.00000 -1.41421 0.00000 1.41421 2.00000
7 2.00000 1.11114 -0.76537 -1.96157 -1.41421 0.39018 1.84776 1.66294 0.00000 -1.66294 -1.84776 -0.39018 1.41421 1.96157 0.76537 -1.11114 -2.00000
8 2.00000 0.76537 -1.41421 -1.84776 0.00000 1.84776 1.41421 -0.76537 -2.00000 -0.76537 1.41421 1.84776 0.00000 -1.84776 -1.41421 0.76537 2.00000
9 2.00000 0.39018 -1.84776 -1.11114 1.41421 1.66294 -0.76537 -1.96157 0.00000 1.96157 0.76537 -1.66294 -1.41421 1.11114 1.84776 -0.39018 -2.00000
10 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000
11 2.00000 -0.39018 -1.84776 1.11114 1.41421 -1.66294 -0.76537 1.96157 0.00000 -1.96157 0.76537 1.66294 -1.41421 -1.11114 1.84776 0.39018 -2.00000
12 2.00000 -0.76537 -1.41421 1.84776 0.00000 -1.84776 1.41421 0.76537 -2.00000 0.76537 1.41421 -1.84776 0.00000 1.84776 -1.41421 -0.76537 2.00000
13 2.00000 -1.11114 -0.76537 1.96157 -1.41421 -0.39018 1.84776 -1.66294 0.00000 1.66294 -1.84776 0.39018 1.41421 -1.96157 0.76537 1.11114 -2.00000
14 2.00000 -1.41421 0.00000 1.41421 -2.00000 1.41421 0.00000 -1.41421 2.00000 -1.41421 0.00000 1.41421 -2.00000 1.41421 0.00000 -1.41421 2.00000
15 2.00000 -1.66294 0.76537 0.39018 -1.41421 1.96157 -1.84776 1.11114 0.00000 -1.11114 1.84776 -1.96157 1.41421 -0.39018 -0.76537 1.66294 -2.00000
16 2.00000 -1.84776 1.41421 -0.76537 0.00000 0.76537 -1.41421 1.84776 -2.00000 1.84776 -1.41421 0.76537 0.00000 -0.76537 1.41421 -1.84776 2.00000
17 2.00000 -1.96157 1.84776 -1.66294 1.41421 -1.11114 0.76537 -0.39018 0.00000 0.39018 -0.76537 1.11114 -1.41421 1.66294 -1.84776 1.96157 -2.00000

76
data/Symmetry/C32h Normal file
View File

@ -0,0 +1,76 @@
Group C32h
n 34
Irred Operation
1 Ag E
2 Bg C32
3 E1g C16
4 E2g C32^3
5 E3g C8
6 E4g C32^5
7 E5g C16^3
8 E6g C32^7
9 E7g C4
10 E8g C32^9
11 E9g C16^5
12 E10g C32^11
13 E11g C8^3
14 E12g C32^13
15 E13g C16^7
16 E14g C32^15
17 E15g C2
18 Au i
19 Bu S32
20 E1u S16
21 E2u S32^3
22 E3u S8
23 E4u S32^5
24 E5u S16^3
25 E6u S32^7
26 E7u S4
27 E8u S32^9
28 E9u S16^5
29 E10u S32^11
30 E11u S8^3
31 E12u S32^13
32 E13u S16^7
33 E14u S32^15
34 E15u sh
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000
3 2.00000 1.96157 1.84776 1.66294 1.41421 1.11114 0.76537 0.39018 0.00000 -0.39018 -0.76537 -1.11114 -1.41421 -1.66294 -1.84776 -1.96157 -2.00000 2.00000 -1.96157 -1.84776 -1.66294 -1.41421 -1.11114 -0.76537 -0.39018 0.00000 0.39018 0.76537 1.11114 1.41421 1.66294 1.84776 1.96157 -2.00000
4 2.00000 1.84776 1.41421 0.76537 0.00000 -0.76537 -1.41421 -1.84776 -2.00000 -1.84776 -1.41421 -0.76537 0.00000 0.76537 1.41421 1.84776 2.00000 2.00000 1.84776 1.41421 0.76537 0.00000 -0.76537 -1.41421 -1.84776 -2.00000 -1.84776 -1.41421 -0.76537 0.00000 0.76537 1.41421 1.84776 2.00000
5 2.00000 1.66294 0.76537 -0.39018 -1.41421 -1.96157 -1.84776 -1.11114 0.00000 1.11114 1.84776 1.96157 1.41421 0.39018 -0.76537 -1.66294 -2.00000 2.00000 -1.66294 -0.76537 0.39018 1.41421 1.96157 1.84776 1.11114 0.00000 -1.11114 -1.84776 -1.96157 -1.41421 -0.39018 0.76537 1.66294 -2.00000
6 2.00000 1.41421 0.00000 -1.41421 -2.00000 -1.41421 0.00000 1.41421 2.00000 1.41421 0.00000 -1.41421 -2.00000 -1.41421 0.00000 1.41421 2.00000 2.00000 1.41421 0.00000 -1.41421 -2.00000 -1.41421 0.00000 1.41421 2.00000 1.41421 0.00000 -1.41421 -2.00000 -1.41421 0.00000 1.41421 2.00000
7 2.00000 1.11114 -0.76537 -1.96157 -1.41421 0.39018 1.84776 1.66294 0.00000 -1.66294 -1.84776 -0.39018 1.41421 1.96157 0.76537 -1.11114 -2.00000 2.00000 -1.11114 0.76537 1.96157 1.41421 -0.39018 -1.84776 -1.66294 0.00000 1.66294 1.84776 0.39018 -1.41421 -1.96157 -0.76537 1.11114 -2.00000
8 2.00000 0.76537 -1.41421 -1.84776 0.00000 1.84776 1.41421 -0.76537 -2.00000 -0.76537 1.41421 1.84776 0.00000 -1.84776 -1.41421 0.76537 2.00000 2.00000 0.76537 -1.41421 -1.84776 0.00000 1.84776 1.41421 -0.76537 -2.00000 -0.76537 1.41421 1.84776 0.00000 -1.84776 -1.41421 0.76537 2.00000
9 2.00000 0.39018 -1.84776 -1.11114 1.41421 1.66294 -0.76537 -1.96157 0.00000 1.96157 0.76537 -1.66294 -1.41421 1.11114 1.84776 -0.39018 -2.00000 2.00000 -0.39018 1.84776 1.11114 -1.41421 -1.66294 0.76537 1.96157 0.00000 -1.96157 -0.76537 1.66294 1.41421 -1.11114 -1.84776 0.39018 -2.00000
10 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000
11 2.00000 -0.39018 -1.84776 1.11114 1.41421 -1.66294 -0.76537 1.96157 0.00000 -1.96157 0.76537 1.66294 -1.41421 -1.11114 1.84776 0.39018 -2.00000 2.00000 0.39018 1.84776 -1.11114 -1.41421 1.66294 0.76537 -1.96157 0.00000 1.96157 -0.76537 -1.66294 1.41421 1.11114 -1.84776 -0.39018 -2.00000
12 2.00000 -0.76537 -1.41421 1.84776 0.00000 -1.84776 1.41421 0.76537 -2.00000 0.76537 1.41421 -1.84776 0.00000 1.84776 -1.41421 -0.76537 2.00000 2.00000 -0.76537 -1.41421 1.84776 0.00000 -1.84776 1.41421 0.76537 -2.00000 0.76537 1.41421 -1.84776 0.00000 1.84776 -1.41421 -0.76537 2.00000
13 2.00000 -1.11114 -0.76537 1.96157 -1.41421 -0.39018 1.84776 -1.66294 0.00000 1.66294 -1.84776 0.39018 1.41421 -1.96157 0.76537 1.11114 -2.00000 2.00000 1.11114 0.76537 -1.96157 1.41421 0.39018 -1.84776 1.66294 0.00000 -1.66294 1.84776 -0.39018 -1.41421 1.96157 -0.76537 -1.11114 -2.00000
14 2.00000 -1.41421 0.00000 1.41421 -2.00000 1.41421 0.00000 -1.41421 2.00000 -1.41421 0.00000 1.41421 -2.00000 1.41421 0.00000 -1.41421 2.00000 2.00000 -1.41421 0.00000 1.41421 -2.00000 1.41421 0.00000 -1.41421 2.00000 -1.41421 0.00000 1.41421 -2.00000 1.41421 0.00000 -1.41421 2.00000
15 2.00000 -1.66294 0.76537 0.39018 -1.41421 1.96157 -1.84776 1.11114 0.00000 -1.11114 1.84776 -1.96157 1.41421 -0.39018 -0.76537 1.66294 -2.00000 2.00000 1.66294 -0.76537 -0.39018 1.41421 -1.96157 1.84776 -1.11114 0.00000 1.11114 -1.84776 1.96157 -1.41421 0.39018 0.76537 -1.66294 -2.00000
16 2.00000 -1.84776 1.41421 -0.76537 0.00000 0.76537 -1.41421 1.84776 -2.00000 1.84776 -1.41421 0.76537 0.00000 -0.76537 1.41421 -1.84776 2.00000 2.00000 -1.84776 1.41421 -0.76537 0.00000 0.76537 -1.41421 1.84776 -2.00000 1.84776 -1.41421 0.76537 0.00000 -0.76537 1.41421 -1.84776 2.00000
17 2.00000 -1.96157 1.84776 -1.66294 1.41421 -1.11114 0.76537 -0.39018 0.00000 0.39018 -0.76537 1.11114 -1.41421 1.66294 -1.84776 1.96157 -2.00000 2.00000 1.96157 -1.84776 1.66294 -1.41421 1.11114 -0.76537 0.39018 0.00000 -0.39018 0.76537 -1.11114 1.41421 -1.66294 1.84776 -1.96157 -2.00000
18 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000
19 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000
20 2.00000 1.96157 1.84776 1.66294 1.41421 1.11114 0.76537 0.39018 0.00000 -0.39018 -0.76537 -1.11114 -1.41421 -1.66294 -1.84776 -1.96157 -2.00000 -2.00000 1.96157 1.84776 1.66294 1.41421 1.11114 0.76537 0.39018 0.00000 -0.39018 -0.76537 -1.11114 -1.41421 -1.66294 -1.84776 -1.96157 2.00000
21 2.00000 1.84776 1.41421 0.76537 0.00000 -0.76537 -1.41421 -1.84776 -2.00000 -1.84776 -1.41421 -0.76537 0.00000 0.76537 1.41421 1.84776 2.00000 -2.00000 -1.84776 -1.41421 -0.76537 0.00000 0.76537 1.41421 1.84776 2.00000 1.84776 1.41421 0.76537 0.00000 -0.76537 -1.41421 -1.84776 -2.00000
22 2.00000 1.66294 0.76537 -0.39018 -1.41421 -1.96157 -1.84776 -1.11114 0.00000 1.11114 1.84776 1.96157 1.41421 0.39018 -0.76537 -1.66294 -2.00000 -2.00000 1.66294 0.76537 -0.39018 -1.41421 -1.96157 -1.84776 -1.11114 0.00000 1.11114 1.84776 1.96157 1.41421 0.39018 -0.76537 -1.66294 2.00000
23 2.00000 1.41421 0.00000 -1.41421 -2.00000 -1.41421 0.00000 1.41421 2.00000 1.41421 0.00000 -1.41421 -2.00000 -1.41421 0.00000 1.41421 2.00000 -2.00000 -1.41421 0.00000 1.41421 2.00000 1.41421 0.00000 -1.41421 -2.00000 -1.41421 0.00000 1.41421 2.00000 1.41421 0.00000 -1.41421 -2.00000
24 2.00000 1.11114 -0.76537 -1.96157 -1.41421 0.39018 1.84776 1.66294 0.00000 -1.66294 -1.84776 -0.39018 1.41421 1.96157 0.76537 -1.11114 -2.00000 -2.00000 1.11114 -0.76537 -1.96157 -1.41421 0.39018 1.84776 1.66294 0.00000 -1.66294 -1.84776 -0.39018 1.41421 1.96157 0.76537 -1.11114 2.00000
25 2.00000 0.76537 -1.41421 -1.84776 0.00000 1.84776 1.41421 -0.76537 -2.00000 -0.76537 1.41421 1.84776 0.00000 -1.84776 -1.41421 0.76537 2.00000 -2.00000 -0.76537 1.41421 1.84776 0.00000 -1.84776 -1.41421 0.76537 2.00000 0.76537 -1.41421 -1.84776 0.00000 1.84776 1.41421 -0.76537 -2.00000
26 2.00000 0.39018 -1.84776 -1.11114 1.41421 1.66294 -0.76537 -1.96157 0.00000 1.96157 0.76537 -1.66294 -1.41421 1.11114 1.84776 -0.39018 -2.00000 -2.00000 0.39018 -1.84776 -1.11114 1.41421 1.66294 -0.76537 -1.96157 0.00000 1.96157 0.76537 -1.66294 -1.41421 1.11114 1.84776 -0.39018 2.00000
27 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000
28 2.00000 -0.39018 -1.84776 1.11114 1.41421 -1.66294 -0.76537 1.96157 0.00000 -1.96157 0.76537 1.66294 -1.41421 -1.11114 1.84776 0.39018 -2.00000 -2.00000 -0.39018 -1.84776 1.11114 1.41421 -1.66294 -0.76537 1.96157 0.00000 -1.96157 0.76537 1.66294 -1.41421 -1.11114 1.84776 0.39018 2.00000
29 2.00000 -0.76537 -1.41421 1.84776 0.00000 -1.84776 1.41421 0.76537 -2.00000 0.76537 1.41421 -1.84776 0.00000 1.84776 -1.41421 -0.76537 2.00000 -2.00000 0.76537 1.41421 -1.84776 0.00000 1.84776 -1.41421 -0.76537 2.00000 -0.76537 -1.41421 1.84776 0.00000 -1.84776 1.41421 0.76537 -2.00000
30 2.00000 -1.11114 -0.76537 1.96157 -1.41421 -0.39018 1.84776 -1.66294 0.00000 1.66294 -1.84776 0.39018 1.41421 -1.96157 0.76537 1.11114 -2.00000 -2.00000 -1.11114 -0.76537 1.96157 -1.41421 -0.39018 1.84776 -1.66294 0.00000 1.66294 -1.84776 0.39018 1.41421 -1.96157 0.76537 1.11114 2.00000
31 2.00000 -1.41421 0.00000 1.41421 -2.00000 1.41421 0.00000 -1.41421 2.00000 -1.41421 0.00000 1.41421 -2.00000 1.41421 0.00000 -1.41421 2.00000 -2.00000 1.41421 0.00000 -1.41421 2.00000 -1.41421 0.00000 1.41421 -2.00000 1.41421 0.00000 -1.41421 2.00000 -1.41421 0.00000 1.41421 -2.00000
32 2.00000 -1.66294 0.76537 0.39018 -1.41421 1.96157 -1.84776 1.11114 0.00000 -1.11114 1.84776 -1.96157 1.41421 -0.39018 -0.76537 1.66294 -2.00000 -2.00000 -1.66294 0.76537 0.39018 -1.41421 1.96157 -1.84776 1.11114 0.00000 -1.11114 1.84776 -1.96157 1.41421 -0.39018 -0.76537 1.66294 2.00000
33 2.00000 -1.84776 1.41421 -0.76537 0.00000 0.76537 -1.41421 1.84776 -2.00000 1.84776 -1.41421 0.76537 0.00000 -0.76537 1.41421 -1.84776 2.00000 -2.00000 1.84776 -1.41421 0.76537 0.00000 -0.76537 1.41421 -1.84776 2.00000 -1.84776 1.41421 -0.76537 0.00000 0.76537 -1.41421 1.84776 -2.00000
34 2.00000 -1.96157 1.84776 -1.66294 1.41421 -1.11114 0.76537 -0.39018 0.00000 0.39018 -0.76537 1.11114 -1.41421 1.66294 -1.84776 1.96157 -2.00000 -2.00000 -1.96157 1.84776 -1.66294 1.41421 -1.11114 0.76537 -0.39018 0.00000 0.39018 -0.76537 1.11114 -1.41421 1.66294 -1.84776 1.96157 2.00000

46
data/Symmetry/C32v Normal file
View File

@ -0,0 +1,46 @@
Group C32v
n 19
Irred Operation
1 A1 E
2 A2 C32
3 B1 C16
4 B2 C32^3
5 E1 C8
6 E2 C32^5
7 E3 C16^3
8 E4 C32^7
9 E5 C4
10 E6 C32^9
11 E7 C16^5
12 E8 C32^11
13 E9 C8^3
14 E10 C32^13
15 E11 C16^7
16 E12 C32^15
17 E13 C2
18 E14 sv
19 E15 sd
Table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000
3 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000 -1.00000
4 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000
5 2.00000 1.96157 1.84776 1.66294 1.41421 1.11114 0.76537 0.39018 0.00000 -0.39018 -0.76537 -1.11114 -1.41421 -1.66294 -1.84776 -1.96157 -2.00000 0.00000 0.00000
6 2.00000 1.84776 1.41421 0.76537 0.00000 -0.76537 -1.41421 -1.84776 -2.00000 -1.84776 -1.41421 -0.76537 0.00000 0.76537 1.41421 1.84776 2.00000 0.00000 0.00000
7 2.00000 1.66294 0.76537 -0.39018 -1.41421 -1.96157 -1.84776 -1.11114 0.00000 1.11114 1.84776 1.96157 1.41421 0.39018 -0.76537 -1.66294 -2.00000 0.00000 0.00000
8 2.00000 1.41421 0.00000 -1.41421 -2.00000 -1.41421 0.00000 1.41421 2.00000 1.41421 0.00000 -1.41421 -2.00000 -1.41421 0.00000 1.41421 2.00000 0.00000 0.00000
9 2.00000 1.11114 -0.76537 -1.96157 -1.41421 0.39018 1.84776 1.66294 0.00000 -1.66294 -1.84776 -0.39018 1.41421 1.96157 0.76537 -1.11114 -2.00000 0.00000 0.00000
10 2.00000 0.76537 -1.41421 -1.84776 0.00000 1.84776 1.41421 -0.76537 -2.00000 -0.76537 1.41421 1.84776 0.00000 -1.84776 -1.41421 0.76537 2.00000 0.00000 0.00000
11 2.00000 0.39018 -1.84776 -1.11114 1.41421 1.66294 -0.76537 -1.96157 0.00000 1.96157 0.76537 -1.66294 -1.41421 1.11114 1.84776 -0.39018 -2.00000 0.00000 0.00000
12 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 0.00000
13 2.00000 -0.39018 -1.84776 1.11114 1.41421 -1.66294 -0.76537 1.96157 0.00000 -1.96157 0.76537 1.66294 -1.41421 -1.11114 1.84776 0.39018 -2.00000 0.00000 0.00000
14 2.00000 -0.76537 -1.41421 1.84776 0.00000 -1.84776 1.41421 0.76537 -2.00000 0.76537 1.41421 -1.84776 0.00000 1.84776 -1.41421 -0.76537 2.00000 0.00000 0.00000
15 2.00000 -1.11114 -0.76537 1.96157 -1.41421 -0.39018 1.84776 -1.66294 0.00000 1.66294 -1.84776 0.39018 1.41421 -1.96157 0.76537 1.11114 -2.00000 0.00000 0.00000
16 2.00000 -1.41421 0.00000 1.41421 -2.00000 1.41421 0.00000 -1.41421 2.00000 -1.41421 0.00000 1.41421 -2.00000 1.41421 0.00000 -1.41421 2.00000 0.00000 0.00000
17 2.00000 -1.66294 0.76537 0.39018 -1.41421 1.96157 -1.84776 1.11114 0.00000 -1.11114 1.84776 -1.96157 1.41421 -0.39018 -0.76537 1.66294 -2.00000 0.00000 0.00000
18 2.00000 -1.84776 1.41421 -0.76537 0.00000 0.76537 -1.41421 1.84776 -2.00000 1.84776 -1.41421 0.76537 0.00000 -0.76537 1.41421 -1.84776 2.00000 0.00000 0.00000
19 2.00000 -1.96157 1.84776 -1.66294 1.41421 -1.11114 0.76537 -0.39018 0.00000 0.39018 -0.76537 1.11114 -1.41421 1.66294 -1.84776 1.96157 -2.00000 0.00000 0.00000

16
data/Symmetry/C3h Normal file
View File

@ -0,0 +1,16 @@
Group C3h
n 4
Irred Operation
1 A' E
2 A" C3
3 E' sh
4 E" S3
Table
1 2 3 4
1 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 -1.00000 -1.00000
3 2.00000 -1.00000 2.00000 -1.00000
4 2.00000 -1.00000 -2.00000 1.00000

14
data/Symmetry/C3v Normal file
View File

@ -0,0 +1,14 @@
Group C3v
n 3
Irred Operation
1 A1 E
2 A2 C3
3 E sv
Table
1 2 3
1 1.00000 1.00000 1.00000
2 1.00000 1.00000 -1.00000
3 2.00000 -1.00000 0.00000

14
data/Symmetry/C4 Normal file
View File

@ -0,0 +1,14 @@
Group C4
n 3
Irred Operation
1 A E
2 B C4
3 E C2
Table
1 2 3
1 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000
3 2.00000 0.00000 -2.00000

20
data/Symmetry/C4h Normal file
View File

@ -0,0 +1,20 @@
Group C4h
n 6
Irred Operation
1 Ag E
2 Bg C4
3 Eg C2
4 Au i
5 Bu S4
6 Eu sh
Table
1 2 3 4 5 6
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 1.00000 -1.00000 1.00000
3 2.00000 0.00000 -2.00000 2.00000 0.00000 -2.00000
4 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000
5 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000
6 2.00000 0.00000 -2.00000 -2.00000 0.00000 2.00000

18
data/Symmetry/C4v Normal file
View File

@ -0,0 +1,18 @@
Group C4v
n 5
Irred Operation
1 A1 E
2 A2 C4
3 B1 C2
4 B2 sv
5 E sd
Table
1 2 3 4 5
1 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 -1.00000 -1.00000
3 1.00000 -1.00000 1.00000 1.00000 -1.00000
4 1.00000 -1.00000 1.00000 -1.00000 1.00000
5 2.00000 0.00000 -2.00000 0.00000 0.00000

14
data/Symmetry/C5 Normal file
View File

@ -0,0 +1,14 @@
Group C5
n 3
Irred Operation
1 A E
2 E1 C5
3 E2 C5^2
Table
1 2 3
1 1.00000 1.00000 1.00000
2 2.00000 0.61800 -1.61800
3 2.00000 -1.61800 0.61800

20
data/Symmetry/C5h Normal file
View File

@ -0,0 +1,20 @@
Group C5h
n 6
Irred Operation
1 A' E
2 A" C5
3 E1' C5^2
4 E1" sh
5 E2' S5
6 E2" S5^3
Table
1 2 3 4 5 6
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000
3 2.00000 0.61800 -1.61800 2.00000 0.61800 -1.61800
4 2.00000 0.61800 -1.61800 -2.00000 -0.61800 1.61800
5 2.00000 -1.61800 0.61800 2.00000 -1.61800 0.61800
6 2.00000 -1.61800 0.61800 -2.00000 1.61800 -0.61800

16
data/Symmetry/C5v Normal file
View File

@ -0,0 +1,16 @@
Group C5v
n 4
Irred Operation
1 A1 E
2 A2 C5
3 E1 C5^2
4 E2 sv
Table
1 2 3 4
1 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 -1.00000
3 2.00000 0.61800 -1.61800 0.00000
4 2.00000 -1.61800 0.61800 0.00000

16
data/Symmetry/C6 Normal file
View File

@ -0,0 +1,16 @@
Group C6
n 4
Irred Operation
1 A E
2 B C6
3 E1 C3
4 E2 C2
Table
1 2 3 4
1 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 -1.00000
3 2.00000 1.00000 -1.00000 -2.00000
4 2.00000 -1.00000 -1.00000 2.00000

24
data/Symmetry/C6h Normal file
View File

@ -0,0 +1,24 @@
Group C6h
n 8
Irred Operation
1 Ag E
2 Bg C6
3 E1g C3
4 E2g C2
5 Au i
6 Bu S6
7 E1u S3
8 E2u sh
Table
1 2 3 4 5 6 7 8
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000 -1.00000 -1.00000
3 2.00000 1.00000 -1.00000 -2.00000 2.00000 -1.00000 1.00000 -2.00000
4 2.00000 -1.00000 -1.00000 2.00000 2.00000 -1.00000 -1.00000 2.00000
5 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000
6 1.00000 -1.00000 1.00000 -1.00000 -1.00000 -1.00000 1.00000 1.00000
7 2.00000 1.00000 -1.00000 -2.00000 -2.00000 1.00000 -1.00000 2.00000
8 2.00000 -1.00000 -1.00000 2.00000 -2.00000 1.00000 1.00000 -2.00000

20
data/Symmetry/C6v Normal file
View File

@ -0,0 +1,20 @@
Group C6v
n 6
Irred Operation
1 A1 E
2 A2 C6
3 B1 C3
4 B2 C2
5 E1 sv
6 E2 sd
Table
1 2 3 4 5 6
1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
2 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000
3 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000
4 1.00000 -1.00000 1.00000 -1.00000 -1.00000 1.00000
5 2.00000 1.00000 -1.00000 -2.00000 0.00000 0.00000
6 2.00000 -1.00000 -1.00000 2.00000 0.00000 0.00000

Some files were not shown because too many files have changed in this diff Show More