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Added qp_basis_clean.ml

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This commit is contained in:
Anthony Scemama 2014-12-11 00:54:19 +01:00
parent c934814821
commit e2de943f6c
16 changed files with 61935 additions and 61297 deletions
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522
data/basis/3-21++g
View File

@ -12,281 +12,455 @@ S 3
1 36.8382000 0.0696686 1 36.8382000 0.0696686
2 5.4817200 0.3813460 2 5.4817200 0.3813460
3 1.1132700 0.6817020 3 1.1132700 0.6817020
L 2 S 2
1 0.5402050 -0.2631270 0.1615460 1 0.5402050 -0.2631270
2 0.1022550 1.1433900 0.9156630 2 0.1022550 1.1433900
L 1 P 2
1 0.0285650 1.0000000 1.0000000 1 0.5402050 0.1615460
L 1 2 0.1022550 0.9156630
1 0.0074000 1.0000000 1.0000000 S 1
1 0.0285650 1.0000000
P 1
1 0.0285650 1.0000000
S 1
1 0.0074000 1.0000000
P 1
1 0.0074000 1.0000000
BERYLLIUM BERYLLIUM
S 3 S 3
1 71.8876000 0.0644263 1 71.8876000 0.0644263
2 10.7289000 0.3660960 2 10.7289000 0.3660960
3 2.2220500 0.6959340 3 2.2220500 0.6959340
L 2 S 2
1 1.2954800 -0.4210640 0.2051320 1 1.2954800 -0.4210640
2 0.2688810 1.2240700 0.8825280 2 0.2688810 1.2240700
L 1 P 2
1 0.0773500 1.0000000 1.0000000 1 1.2954800 0.2051320
L 1 2 0.2688810 0.8825280
1 0.0207000 1.0000000 1.0000000 S 1
1 0.0773500 1.0000000
P 1
1 0.0773500 1.0000000
S 1
1 0.0207000 1.0000000
P 1
1 0.0207000 1.0000000
BORON BORON
S 3 S 3
1 116.4340000 0.0629605 1 116.4340000 0.0629605
2 17.4314000 0.3633040 2 17.4314000 0.3633040
3 3.6801600 0.6972550 3 3.6801600 0.6972550
L 2 S 2
1 2.2818700 -0.3686620 0.2311520 1 2.2818700 -0.3686620
2 0.4652480 1.1994400 0.8667640 2 0.4652480 1.1994400
L 1 P 2
1 0.1243280 1.0000000 1.0000000 1 2.2818700 0.2311520
L 1 2 0.4652480 0.8667640
1 0.0315000 1.0000000 1.0000000 S 1
1 0.1243280 1.0000000
P 1
1 0.1243280 1.0000000
S 1
1 0.0315000 1.0000000
P 1
1 0.0315000 1.0000000
CARBON CARBON
S 3 S 3
1 172.2560000 0.0617669 1 172.2560000 0.0617669
2 25.9109000 0.3587940 2 25.9109000 0.3587940
3 5.5333500 0.7007130 3 5.5333500 0.7007130
L 2 S 2
1 3.6649800 -0.3958970 0.2364600 1 3.6649800 -0.3958970
2 0.7705450 1.2158400 0.8606190 2 0.7705450 1.2158400
L 1 P 2
1 0.1958570 1.0000000 1.0000000 1 3.6649800 0.2364600
L 1 2 0.7705450 0.8606190
1 0.0438000 1.0000000 1.0000000 S 1
1 0.1958570 1.0000000
P 1
1 0.1958570 1.0000000
S 1
1 0.0438000 1.0000000
P 1
1 0.0438000 1.0000000
NITROGEN NITROGEN
S 3 S 3
1 242.7660000 0.0598657 1 242.7660000 0.0598657
2 36.4851000 0.3529550 2 36.4851000 0.3529550
3 7.8144900 0.7065130 3 7.8144900 0.7065130
L 2 S 2
1 5.4252200 -0.4133010 0.2379720 1 5.4252200 -0.4133010
2 1.1491500 1.2244200 0.8589530 2 1.1491500 1.2244200
L 1 P 2
1 0.2832050 1.0000000 1.0000000 1 5.4252200 0.2379720
L 1 2 1.1491500 0.8589530
1 0.0639000 1.0000000 1.0000000 S 1
1 0.2832050 1.0000000
P 1
1 0.2832050 1.0000000
S 1
1 0.0639000 1.0000000
P 1
1 0.0639000 1.0000000
OXYGEN OXYGEN
S 3 S 3
1 322.0370000 0.0592394 1 322.0370000 0.0592394
2 48.4308000 0.3515000 2 48.4308000 0.3515000
3 10.4206000 0.7076580 3 10.4206000 0.7076580
L 2 S 2
1 7.4029400 -0.4044530 0.2445860 1 7.4029400 -0.4044530
2 1.5762000 1.2215600 0.8539550 2 1.5762000 1.2215600
L 1 P 2
1 0.3736840 1.0000000 1.0000000 1 7.4029400 0.2445860
L 1 2 1.5762000 0.8539550
1 0.0845000 1.0000000 1.0000000 S 1
1 0.3736840 1.0000000
P 1
1 0.3736840 1.0000000
S 1
1 0.0845000 1.0000000
P 1
1 0.0845000 1.0000000
FLUORINE FLUORINE
S 3 S 3
1 413.8010000 0.0585483 1 413.8010000 0.0585483
2 62.2446000 0.3493080 2 62.2446000 0.3493080
3 13.4340000 0.7096320 3 13.4340000 0.7096320
L 2 S 2
1 9.7775900 -0.4073270 0.2466800 1 9.7775900 -0.4073270
2 2.0861700 1.2231400 0.8523210 2 2.0861700 1.2231400
L 1 P 2
1 0.4823830 1.0000000 1.0000000 1 9.7775900 0.2466800
L 1 2 2.0861700 0.8523210
1 0.1076000 1.0000000 1.0000000 S 1
1 0.4823830 1.0000000
P 1
1 0.4823830 1.0000000
S 1
1 0.1076000 1.0000000
P 1
1 0.1076000 1.0000000
NEON NEON
S 3 S 3
1 515.7240000 0.0581430 1 515.7240000 0.0581430
2 77.6538000 0.3479510 2 77.6538000 0.3479510
3 16.8136000 0.7107140 3 16.8136000 0.7107140
L 2 S 2
1 12.4830000 -0.4099220 0.2474600 1 12.4830000 -0.4099220
2 2.6645100 1.2243100 0.8517430 2 2.6645100 1.2243100
L 1 P 2
1 0.6062500 1.0000000 1.0000000 1 12.4830000 0.2474600
L 1 2 2.6645100 0.8517430
1 0.1300000 1.0000000 1.0000000 S 1
1 0.6062500 1.0000000
P 1
1 0.6062500 1.0000000
S 1
1 0.1300000 1.0000000
P 1
1 0.1300000 1.0000000
SODIUM SODIUM
S 3 S 3
1 547.6130000 0.0674911 1 547.6130000 0.0674911
2 82.0678000 0.3935050 2 82.0678000 0.3935050
3 17.6917000 0.6656050 3 17.6917000 0.6656050
L 3 S 3
1 17.5407000 -0.1119370 0.1282330 1 17.5407000 -0.1119370
2 3.7939800 0.2546540 0.4715330 2 3.7939800 0.2546540
3 0.9064410 0.8444170 0.6042730 3 0.9064410 0.8444170
L 2 P 3
1 0.5018240 -0.2196600 0.0090665 1 17.5407000 0.1282330
2 0.0609458 1.0891200 0.9972020 2 3.7939800 0.4715330
L 1 3 0.9064410 0.6042730
1 0.0244349 1.0000000 1.0000000 S 2
L 1 1 0.5018240 -0.2196600
1 0.0076000 1.0000000 1.0000000 2 0.0609458 1.0891200
P 2
1 0.5018240 0.0090665
2 0.0609458 0.9972020
S 1
1 0.0244349 1.0000000
P 1
1 0.0244349 1.0000000
S 1
1 0.0076000 1.0000000
P 1
1 0.0076000 1.0000000
MAGNESIUM MAGNESIUM
S 3 S 3
1 652.8410000 0.0675982 1 652.8410000 0.0675982
2 98.3805000 0.3917780 2 98.3805000 0.3917780
3 21.2996000 0.6666610 3 21.2996000 0.6666610
L 3 S 3
1 23.3727000 -0.1102460 0.1210140 1 23.3727000 -0.1102460
2 5.1995300 0.1841190 0.4628100 2 5.1995300 0.1841190
3 1.3150800 0.8963990 0.6069070 3 1.3150800 0.8963990
L 2 P 3
1 0.6113490 -0.3611010 0.0242633 1 23.3727000 0.1210140
2 0.1418410 1.2150500 0.9866730 2 5.1995300 0.4628100
L 1 3 1.3150800 0.6069070
1 0.0464011 1.0000000 1.0000000 S 2
L 1 1 0.6113490 -0.3611010
1 0.0146000 1.0000000 1.0000000 2 0.1418410 1.2150500
P 2
1 0.6113490 0.0242633
2 0.1418410 0.9866730
S 1
1 0.0464011 1.0000000
P 1
1 0.0464011 1.0000000
S 1
1 0.0146000 1.0000000
P 1
1 0.0146000 1.0000000
ALUMINUM ALUMINUM
S 3 S 3
1 775.7370000 0.0668347 1 775.7370000 0.0668347
2 116.9520000 0.3890610 2 116.9520000 0.3890610
3 25.3326000 0.6694680 3 25.3326000 0.6694680
L 3 S 3
1 29.4796000 -0.1079020 0.1175740 1 29.4796000 -0.1079020
2 6.6331400 0.1462450 0.4611740 2 6.6331400 0.1462450
3 1.7267500 0.9237300 0.6055350 3 1.7267500 0.9237300
L 2 P 3
1 0.9461600 -0.3203270 0.0519383 1 29.4796000 0.1175740
2 0.2025060 1.1841200 0.9726600 2 6.6331400 0.4611740
L 1 3 1.7267500 0.6055350
1 0.0639088 1.0000000 1.0000000 S 2
L 1 1 0.9461600 -0.3203270
1 0.0318000 1.0000000 1.0000000 2 0.2025060 1.1841200
P 2
1 0.9461600 0.0519383
2 0.2025060 0.9726600
S 1
1 0.0639088 1.0000000
P 1
1 0.0639088 1.0000000
S 1
1 0.0318000 1.0000000
P 1
1 0.0318000 1.0000000
SILICON SILICON
S 3 S 3
1 910.6550000 0.0660823 1 910.6550000 0.0660823
2 137.3360000 0.3862290 2 137.3360000 0.3862290
3 29.7601000 0.6723800 3 29.7601000 0.6723800
L 3 S 3
1 36.6716000 -0.1045110 0.1133550 1 36.6716000 -0.1045110
2 8.3172900 0.1074100 0.4575780 2 8.3172900 0.1074100
3 2.2164500 0.9514460 0.6074270 3 2.2164500 0.9514460
L 2 P 3
1 1.0791300 -0.3761080 0.0671030 1 36.6716000 0.1133550
2 0.3024220 1.2516500 0.9568830 2 8.3172900 0.4575780
L 1 3 2.2164500 0.6074270
1 0.0933392 1.0000000 1.0000000 S 2
L 1 1 1.0791300 -0.3761080
1 0.0331000 1.0000000 1.0000000 2 0.3024220 1.2516500
P 2
1 1.0791300 0.0671030
2 0.3024220 0.9568830
S 1
1 0.0933392 1.0000000
P 1
1 0.0933392 1.0000000
S 1
1 0.0331000 1.0000000
P 1
1 0.0331000 1.0000000
PHOSPHOROUS PHOSPHOROUS
S 3 S 3
1 1054.9000000 0.0655410 1 1054.9000000 0.0655410
2 159.1950000 0.3840360 2 159.1950000 0.3840360
3 34.5304000 0.6745410 3 34.5304000 0.6745410
L 3 S 3
1 44.2866000 -0.1021300 0.1108510 1 44.2866000 -0.1021300
2 10.1019000 0.0815920 0.4564950 2 10.1019000 0.0815920
3 2.7399700 0.9697880 0.6069360 3 2.7399700 0.9697880
L 2 P 3
1 1.2186500 -0.3714950 0.0915820 1 44.2866000 0.1108510
2 0.3955460 1.2709900 0.9349240 2 10.1019000 0.4564950
L 1 3 2.7399700 0.6069360
1 0.1228110 1.0000000 1.0000000 S 2
L 1 1 1.2186500 -0.3714950
1 0.0348000 1.0000000 1.0000000 2 0.3955460 1.2709900
P 2
1 1.2186500 0.0915820
2 0.3955460 0.9349240
S 1
1 0.1228110 1.0000000
P 1
1 0.1228110 1.0000000
S 1
1 0.0348000 1.0000000
P 1
1 0.0348000 1.0000000
SULFUR SULFUR
S 3 S 3
1 1210.6200000 0.0650070 1 1210.6200000 0.0650070
2 182.7470000 0.3820400 2 182.7470000 0.3820400
3 39.6673000 0.6765450 3 39.6673000 0.6765450
L 3 S 3
1 52.2236000 -0.1003100 0.1096460 1 52.2236000 -0.1003100
2 11.9629000 0.0650880 0.4576490 2 11.9629000 0.0650880
3 3.2891100 0.9814550 0.6042610 3 3.2891100 0.9814550
L 2 P 3
1 1.2238400 -0.2860890 0.1647770 1 52.2236000 0.1096460
2 0.4573030 1.2280600 0.8708550 2 11.9629000 0.4576490
L 1 3 3.2891100 0.6042610
1 0.1422690 1.0000000 1.0000000 S 2
L 1 1 1.2238400 -0.2860890
1 0.0405000 1.0000000 1.0000000 2 0.4573030 1.2280600
P 2
1 1.2238400 0.1647770
2 0.4573030 0.8708550
S 1
1 0.1422690 1.0000000
P 1
1 0.1422690 1.0000000
S 1
1 0.0405000 1.0000000
P 1
1 0.0405000 1.0000000
CHLORINE CHLORINE
S 3 S 3
1 1376.4000000 0.0645827 1 1376.4000000 0.0645827
2 207.8570000 0.3803630 2 207.8570000 0.3803630
3 45.1554000 0.6781900 3 45.1554000 0.6781900
L 3 S 3
1 60.8014000 -0.0987639 0.1085980 1 60.8014000 -0.0987639
2 13.9765000 0.0511338 0.4586820 2 13.9765000 0.0511338
3 3.8871000 0.9913370 0.6019620 3 3.8871000 0.9913370
L 2 P 3
1 1.3529900 -0.2224010 0.2192160 1 60.8014000 0.1085980
2 0.5269550 1.1825200 0.8223210 2 13.9765000 0.4586820
L 1 3 3.8871000 0.6019620
1 0.1667140 1.0000000 1.0000000 S 2
L 1 1 1.3529900 -0.2224010
1 0.0483000 1.0000000 1.0000000 2 0.5269550 1.1825200
P 2
1 1.3529900 0.2192160
2 0.5269550 0.8223210
S 1
1 0.1667140 1.0000000
P 1
1 0.1667140 1.0000000
S 1
1 0.0483000 1.0000000
P 1
1 0.0483000 1.0000000
ARGON ARGON
S 3 S 3
1 1553.7100000 0.0641707 1 1553.7100000 0.0641707
2 234.6780000 0.3787970 2 234.6780000 0.3787970
3 51.0121000 0.6797520 3 51.0121000 0.6797520
L 3 S 3
1 70.0453000 -0.0974661 0.1076190 1 70.0453000 -0.0974661
2 16.1473000 0.0390569 0.4595760 2 16.1473000 0.0390569
3 4.5349200 0.9999160 0.6000410 3 4.5349200 0.9999160
L 2 P 3
1 1.5420900 -0.1768660 0.2556870 1 70.0453000 0.1076190
2 0.6072670 1.1469000 0.7898420 2 16.1473000 0.4595760
L 1 3 4.5349200 0.6000410
1 0.1953730 1.0000000 1.0000000 S 2
L 1 1 1.5420900 -0.1768660
1 0.0600000 1.0000000 1.0000000 2 0.6072670 1.1469000
P 2
1 1.5420900 0.2556870
2 0.6072670 0.7898420
S 1
1 0.1953730 1.0000000
P 1
1 0.1953730 1.0000000
S 1
1 0.0600000 1.0000000
P 1
1 0.0600000 1.0000000
POTASSIUM POTASSIUM
S 3 S 3
1 1721.1755000 0.0648747 1 1721.1755000 0.0648747
2 260.0163300 0.3808593 2 260.0163300 0.3808593
3 56.6245540 0.6773681 3 56.6245540 0.6773681
L 3 S 3
1 71.5572000 -0.1093429 0.1339654 1 71.5572000 -0.1093429
2 15.4389400 0.1130640 0.5302673 2 15.4389400 0.1130640
3 4.4745510 0.9462575 0.5117992 3 4.4745510 0.9462575
L 3 P 3
1 4.1212750 -0.2699730 0.01994922 1 71.5572000 0.1339654
2 1.1886210 0.3646323 0.43402130 2 15.4389400 0.5302673
3 0.3756740 0.8107533 0.64532260 3 4.4745510 0.5117992
L 2 S 3
1 0.2445770 -0.2688250 0.0003081035 1 4.1212750 -0.2699730
2 0.0389720 1.1289830 0.9998787 2 1.1886210 0.3646323
L 1 3 0.3756740 0.8107533
1 0.0160630 1.0000000 1.0000000 P 3
L 1 1 4.1212750 0.01994922
1 0.0047000 1.0000000 1.0000000 2 1.1886210 0.43402130
3 0.3756740 0.64532260
S 2
1 0.2445770 -0.2688250
2 0.0389720 1.1289830
P 2
1 0.2445770 0.0003081035
2 0.0389720 0.9998787
S 1
1 0.0160630 1.0000000
P 1
1 0.0160630 1.0000000
S 1
1 0.0047000 1.0000000
P 1
1 0.0047000 1.0000000
CALCIUM CALCIUM
S 3 S 3
1 1915.4348000 0.0646240 1 1915.4348000 0.0646240
2 289.5332400 0.3798380 2 289.5332400 0.3798380
3 63.1063520 0.6783290 3 63.1063520 0.6783290
L 3 S 3
1 80.3974400 -0.1093030 0.1354330 1 80.3974400 -0.1093030
2 17.3307500 0.1089000 0.5372220 2 17.3307500 0.1089000
3 5.0836240 0.9492770 0.5018040 3 5.0836240 0.9492770
L 3 P 3
1 4.7822290 -0.2816070 0.0190090 1 80.3974400 0.1354330
2 1.4625580 0.3410510 0.4360380 2 17.3307500 0.5372220
3 0.4792230 0.8381040 0.6386710 3 5.0836240 0.5018040
L 2 S 3
1 0.4396820 -0.2697050 0.0003080 1 4.7822290 -0.2816070
2 0.0591300 1.1132930 0.9998960 2 1.4625580 0.3410510
L 1 3 0.4792230 0.8381040
1 0.0238970 1.0000000 1.0000000 P 3
L 1 1 4.7822290 0.0190090
1 0.0071000 1.0000000 1.0000000 2 1.4625580 0.4360380
3 0.4792230 0.6386710
S 2
1 0.4396820 -0.2697050
2 0.0591300 1.1132930
P 2
1 0.4396820 0.0003080
2 0.0591300 0.9998960
S 1
1 0.0238970 1.0000000
P 1
1 0.0238970 1.0000000
S 1
1 0.0071000 1.0000000
P 1
1 0.0071000 1.0000000

1176
data/basis/6-31g
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72
ocaml/qp_basis_clean.ml Normal file
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@ -0,0 +1,72 @@
open Core.Std
let filenames =
let dir_name = Qpackage.root^"/data/basis/"
in
Sys.readdir dir_name
|> Array.map ~f:(fun x -> dir_name^x)
|> Array.to_list
;;
let clean_file filename =
let command =
Printf.sprintf "cp -f %s %s.old" filename filename
in
let () =
match Sys.command command with
| 0 -> ()
| i -> failwith (Printf.sprintf "Command %s exited with code %d\n" command i)
in
let lines =
In_channel.with_file filename ~f:In_channel.input_lines
in
Out_channel.with_file filename ~f:(fun out_channel ->
let rec loop ~do_s = function
| [] -> ()
| line :: tail ->
begin
let buffer = String.strip line
|> String.split ~on:' '
|> List.filter ~f:(fun x -> x <> "")
in
let () =
match buffer with
| [] -> Printf.fprintf out_channel "\n"
| [ atom ] -> Printf.fprintf out_channel "%s\n" atom
| [ i ; expo ; coef ] ->
Printf.fprintf out_channel "%3s %14s %14s\n" i expo coef
| [ i ; expo ; coef ; coef2 ] ->
if (do_s) then
Printf.fprintf out_channel "%3s %14s %14s\n" i expo coef
else
Printf.fprintf out_channel "%3s %14s %14s\n" i expo coef2
| [ sym ; n ] ->
if (sym = "L") then
let () =
Printf.fprintf out_channel "S %3s\n" n
in
let rec build_newlist accu = function
| (0, _)
| (_,[]) -> List.rev ((Printf.sprintf "P %3s\n" n)::accu)
| (i,head::tail) ->
build_newlist (head::accu) ( i-1, tail )
in
let newlist = build_newlist [] ((Int.of_string n),tail)
in
loop ~do_s:true newlist
else
Printf.fprintf out_channel "%s %3s\n" sym n
| _ -> ()
in
loop ~do_s:do_s tail
end
in loop ~do_s:false lines
)
;;
List.iter ~f:clean_file filenames
;;