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Added EMSL_local in qp_create..

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This commit is contained in:
Anthony Scemama 2015-01-12 16:58:22 +01:00
parent 17ee86908f
commit 1f9a128793
21 changed files with 120 additions and 68108 deletions
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10
Makefile
View File

@ -7,7 +7,7 @@ BLUE=
BLACK=(B
.PHONY: doc src curl m4 ocaml irpf90
.PHONY: doc src curl m4 ocaml irpf90 emsl
default:
exec ./setup_environment.sh
@ -15,6 +15,7 @@ default:
curl: bin/curl
m4: bin/m4
irpf90: bin/irpf90
emsl: EMSL_Basis
EZFIO: bin/irpf90
$(info $(BLUE)===== Fetching EZFIO from the web ===== $(BLACK))
@ -25,6 +26,11 @@ EZFIO: bin/irpf90
$(MAKE) -C src $$PWD/EZFIO
touch EZFIO
EMSL_Basis:
$(info $(BLUE)===== Fetching EMSL_Basis_Set_Exchange_Local from the web ===== $(BLACK))
@sleep 1
QPACKAGE_ROOT=$$PWD ./scripts/install_emsl.sh | tee install_emsl.log
bin/irpf90:
$(info $(BLUE)===== Fetching IRPF90 from the web ===== $(BLACK))
@sleep 1
@ -55,7 +61,7 @@ bin/m4:
QPACKAGE_ROOT=$$PWD ./scripts/install_m4.sh | tee install_m4.log
ocaml: curl m4
ocaml: curl m4 emsl
- rm -f -- ocaml/Qptypes.ml
$(MAKE) ocaml/Qptypes.ml

466
data/basis/3-21++g
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@ -1,466 +0,0 @@
HYDROGEN
S 2
1 5.4471780 0.1562850
2 0.8245470 0.9046910
S 1
1 0.1831920 1.0000000
S 1
1 0.0360000 1.0000000
LITHIUM
S 3
1 36.8382000 0.0696686
2 5.4817200 0.3813460
3 1.1132700 0.6817020
S 2
1 0.5402050 -0.2631270
2 0.1022550 1.1433900
P 2
1 0.5402050 0.1615460
2 0.1022550 0.9156630
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
S 3
1 71.8876000 0.0644263
2 10.7289000 0.3660960
3 2.2220500 0.6959340
S 2
1 1.2954800 -0.4210640
2 0.2688810 1.2240700
P 2
1 1.2954800 0.2051320
2 0.2688810 0.8825280
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
S 3
1 116.4340000 0.0629605
2 17.4314000 0.3633040
3 3.6801600 0.6972550
S 2
1 2.2818700 -0.3686620
2 0.4652480 1.1994400
P 2
1 2.2818700 0.2311520
2 0.4652480 0.8667640
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
S 3
1 172.2560000 0.0617669
2 25.9109000 0.3587940
3 5.5333500 0.7007130
S 2
1 3.6649800 -0.3958970
2 0.7705450 1.2158400
P 2
1 3.6649800 0.2364600
2 0.7705450 0.8606190
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
S 3
1 242.7660000 0.0598657
2 36.4851000 0.3529550
3 7.8144900 0.7065130
S 2
1 5.4252200 -0.4133010
2 1.1491500 1.2244200
P 2
1 5.4252200 0.2379720
2 1.1491500 0.8589530
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
S 3
1 322.0370000 0.0592394
2 48.4308000 0.3515000
3 10.4206000 0.7076580
S 2
1 7.4029400 -0.4044530
2 1.5762000 1.2215600
P 2
1 7.4029400 0.2445860
2 1.5762000 0.8539550
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
S 3
1 413.8010000 0.0585483
2 62.2446000 0.3493080
3 13.4340000 0.7096320
S 2
1 9.7775900 -0.4073270
2 2.0861700 1.2231400
P 2
1 9.7775900 0.2466800
2 2.0861700 0.8523210
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
S 3
1 515.7240000 0.0581430
2 77.6538000 0.3479510
3 16.8136000 0.7107140
S 2
1 12.4830000 -0.4099220
2 2.6645100 1.2243100
P 2
1 12.4830000 0.2474600
2 2.6645100 0.8517430
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
S 3
1 547.6130000 0.0674911
2 82.0678000 0.3935050
3 17.6917000 0.6656050
S 3
1 17.5407000 -0.1119370
2 3.7939800 0.2546540
3 0.9064410 0.8444170
P 3
1 17.5407000 0.1282330
2 3.7939800 0.4715330
3 0.9064410 0.6042730
S 2
1 0.5018240 -0.2196600
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
S 3
1 652.8410000 0.0675982
2 98.3805000 0.3917780
3 21.2996000 0.6666610
S 3
1 23.3727000 -0.1102460
2 5.1995300 0.1841190
3 1.3150800 0.8963990
P 3
1 23.3727000 0.1210140
2 5.1995300 0.4628100
3 1.3150800 0.6069070
S 2
1 0.6113490 -0.3611010
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
S 3
1 775.7370000 0.0668347
2 116.9520000 0.3890610
3 25.3326000 0.6694680
S 3
1 29.4796000 -0.1079020
2 6.6331400 0.1462450
3 1.7267500 0.9237300
P 3
1 29.4796000 0.1175740
2 6.6331400 0.4611740
3 1.7267500 0.6055350
S 2
1 0.9461600 -0.3203270
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
S 3
1 910.6550000 0.0660823
2 137.3360000 0.3862290
3 29.7601000 0.6723800
S 3
1 36.6716000 -0.1045110
2 8.3172900 0.1074100
3 2.2164500 0.9514460
P 3
1 36.6716000 0.1133550
2 8.3172900 0.4575780
3 2.2164500 0.6074270
S 2
1 1.0791300 -0.3761080
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
PHOSPHORUS
S 3
1 1054.9000000 0.0655410
2 159.1950000 0.3840360
3 34.5304000 0.6745410
S 3
1 44.2866000 -0.1021300
2 10.1019000 0.0815920
3 2.7399700 0.9697880
P 3
1 44.2866000 0.1108510
2 10.1019000 0.4564950
3 2.7399700 0.6069360
S 2
1 1.2186500 -0.3714950
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
S 3
1 1210.6200000 0.0650070
2 182.7470000 0.3820400
3 39.6673000 0.6765450
S 3
1 52.2236000 -0.1003100
2 11.9629000 0.0650880
3 3.2891100 0.9814550
P 3
1 52.2236000 0.1096460
2 11.9629000 0.4576490
3 3.2891100 0.6042610
S 2
1 1.2238400 -0.2860890
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
S 3
1 1376.4000000 0.0645827
2 207.8570000 0.3803630
3 45.1554000 0.6781900
S 3
1 60.8014000 -0.0987639
2 13.9765000 0.0511338
3 3.8871000 0.9913370
P 3
1 60.8014000 0.1085980
2 13.9765000 0.4586820
3 3.8871000 0.6019620
S 2
1 1.3529900 -0.2224010
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
S 3
1 1553.7100000 0.0641707
2 234.6780000 0.3787970
3 51.0121000 0.6797520
S 3
1 70.0453000 -0.0974661
2 16.1473000 0.0390569
3 4.5349200 0.9999160
P 3
1 70.0453000 0.1076190
2 16.1473000 0.4595760
3 4.5349200 0.6000410
S 2
1 1.5420900 -0.1768660
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
S 3
1 1721.1755000 0.0648747
2 260.0163300 0.3808593
3 56.6245540 0.6773681
S 3
1 71.5572000 -0.1093429
2 15.4389400 0.1130640
3 4.4745510 0.9462575
P 3
1 71.5572000 0.1339654
2 15.4389400 0.5302673
3 4.4745510 0.5117992
S 3
1 4.1212750 -0.2699730
2 1.1886210 0.3646323
3 0.3756740 0.8107533
P 3
1 4.1212750 0.01994922
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
S 3
1 1915.4348000 0.0646240
2 289.5332400 0.3798380
3 63.1063520 0.6783290
S 3
1 80.3974400 -0.1093030
2 17.3307500 0.1089000
3 5.0836240 0.9492770
P 3
1 80.3974400 0.1354330
2 17.3307500 0.5372220
3 5.0836240 0.5018040
S 3
1 4.7822290 -0.2816070
2 1.4625580 0.3410510
3 0.4792230 0.8381040
P 3
1 4.7822290 0.0190090
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

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data/basis/6-31g
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data/basis/6-31g_star
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data/basis/ano-rcc
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@ -1,909 +0,0 @@
LITHIUM
S 8
1 1469.0000000 0.0007660
2 220.5000000 0.0058920
3 50.2600000 0.0296710
4 14.2400000 0.1091800
5 4.5810000 0.2827890
6 1.5800000 0.4531230
7 0.5640000 0.2747740
8 0.0734500 0.0097510
S 8
1 1469.0000000 -0.0001200
2 220.5000000 -0.0009230
3 50.2600000 -0.0046890
4 14.2400000 -0.0176820
5 4.5810000 -0.0489020
6 1.5800000 -0.0960090
7 0.5640000 -0.1363800
8 0.0734500 0.5751020
S 1
1 0.0280500 1.0000000
S 1
1 0.9060000 1.0000000
P 3
1 1.5340000 0.0227840
2 0.2749000 0.1391070
3 0.0736200 0.5003750
P 1
1 0.0240300 1.0000000
P 1
1 3.2420000 1.0000000
D 1
1 0.1239000 1.0000000
BERYLLIUM
S 8
1 2940.0000000 0.0006800
2 441.2000000 0.0052360
3 100.5000000 0.0266060
4 28.4300000 0.0999930
5 9.1690000 0.2697020
6 3.1960000 0.4514690
7 1.1590000 0.2950740
8 0.1811000 0.0125870
S 8
1 2940.0000000 -0.0001230
2 441.2000000 -0.0009660
3 100.5000000 -0.0048310
4 28.4300000 -0.0193140
5 9.1690000 -0.0532800
6 3.1960000 -0.1207230
7 1.1590000 -0.1334350
8 0.1811000 0.5307670
S 1
1 0.0589000 1.0000000
S 1
1 1.8600000 1.0000000
P 3
1 3.6190000 0.0291110
2 0.7110000 0.1693650
3 0.1951000 0.5134580
P 1
1 0.0601800 1.0000000
P 1
1 6.1630000 1.0000000
D 1
1 0.2380000 1.0000000
BORON
S 8
1 4570.0000000 0.0006960
2 685.9000000 0.0053530
3 156.5000000 0.0271340
4 44.4700000 0.1013800
5 14.4800000 0.2720550
6 5.1310000 0.4484030
7 1.8980000 0.2901230
8 0.3329000 0.0143220
S 8
1 4570.0000000 -0.0001390
2 685.9000000 -0.0010970
3 156.5000000 -0.0054440
4 44.4700000 -0.0219160
5 14.4800000 -0.0597510
6 5.1310000 -0.1387320
7 1.8980000 -0.1314820
8 0.3329000 0.5395260
S 1
1 0.1043000 1.0000000
S 1
1 3.0660000 1.0000000
P 3
1 6.0010000 0.0354810
2 1.2410000 0.1980720
3 0.3364000 0.5052300
P 1
1 0.0953800 1.0000000
P 1
1 9.9400000 1.0000000
D 1
1 0.3430000 1.0000000
CARBON
S 8
1 6665.0000000 0.0006920
2 1000.0000000 0.0053290
3 228.0000000 0.0270770
4 64.7100000 0.1017180
5 21.0600000 0.2747400
6 7.4950000 0.4485640
7 2.7970000 0.2850740
8 0.5215000 0.0152040
S 8
1 6665.0000000 -0.0001460
2 1000.0000000 -0.0011540
3 228.0000000 -0.0057250
4 64.7100000 -0.0233120
5 21.0600000 -0.0639550
6 7.4950000 -0.1499810
7 2.7970000 -0.1272620
8 0.5215000 0.5445290
S 1
1 0.1596000 1.0000000
S 1
1 4.5300000 1.0000000
P 3
1 9.4390000 0.0381090
2 2.0020000 0.2094800
3 0.5456000 0.5085570
P 1
1 0.1517000 1.0000000
P 1
1 14.5570000 1.0000000
D 1
1 0.5500000 1.0000000
NITROGEN
S 8
1 9046.0000000 0.0007000
2 1357.0000000 0.0053890
3 309.3000000 0.0274060
4 87.7300000 0.1032070
5 28.5600000 0.2787230
6 10.2100000 0.4485400
7 3.8380000 0.2782380
8 0.7466000 0.0154400
S 8
1 9046.0000000 -0.0001530
2 1357.0000000 -0.0012080
3 309.3000000 -0.0059920
4 87.7300000 -0.0245440
5 28.5600000 -0.0674590
6 10.2100000 -0.1580780
7 3.8380000 -0.1218310
8 0.7466000 0.5490030
S 1
1 0.2248000 1.0000000
S 1
1 6.2330000 1.0000000
P 3
1 13.5500000 0.0399190
2 2.9170000 0.2171690
3 0.7973000 0.5103190
P 1
1 0.2185000 1.0000000
P 1
1 19.9770000 1.0000000
D 1
1 0.8170000 1.0000000
OXYGEN
S 8
1 11720.0000000 0.0007100
2 1759.0000000 0.0054700
3 400.8000000 0.0278370
4 113.7000000 0.1048000
5 37.0300000 0.2830620
6 13.2700000 0.4487190
7 5.0250000 0.2709520
8 1.0130000 0.0154580
S 8
1 11720.0000000 -0.0001600
2 1759.0000000 -0.0012630
3 400.8000000 -0.0062670
4 113.7000000 -0.0257160
5 37.0300000 -0.0709240
6 13.2700000 -0.1654110
7 5.0250000 -0.1169550
8 1.0130000 0.5573680
S 1
1 0.3023000 1.0000000
S 1
1 8.2150000 1.0000000
P 3
1 17.7000000 0.0430180
2 3.8540000 0.2289130
3 1.0460000 0.5087280
P 1
1 0.2753000 1.0000000
P 1
1 26.0560000 1.0000000
D 1
1 1.1850000 1.0000000
FLUORINE
S 8
1 14710.0000000 0.0007210
2 2207.0000000 0.0055530
3 502.8000000 0.0282670
4 142.6000000 0.1064440
5 46.4700000 0.2868140
6 16.7000000 0.4486410
7 6.3560000 0.2647610
8 1.3160000 0.0153330
S 8
1 14710.0000000 -0.0001650
2 2207.0000000 -0.0013080
3 502.8000000 -0.0064950
4 142.6000000 -0.0266910
5 46.4700000 -0.0736900
6 16.7000000 -0.1707760
7 6.3560000 -0.1123270
8 1.3160000 0.5628140
S 1
1 0.3897000 1.0000000
S 1
1 10.4260000 1.0000000
P 3
1 22.6700000 0.0448780
2 4.9770000 0.2357180
3 1.3470000 0.5085210
P 1
1 0.3471000 1.0000000
P 1
1 32.8300000 1.0000000
D 1
1 1.6400000 1.0000000
NEON
S 8
1 17880.0000000 0.0007380
2 2683.0000000 0.0056770
3 611.5000000 0.0288830
4 173.5000000 0.1085400
5 56.6400000 0.2909070
6 20.4200000 0.4483240
7 7.8100000 0.2580260
8 1.6530000 0.0150630
S 8
1 17880.0000000 -0.0001720
2 2683.0000000 -0.0013570
3 611.5000000 -0.0067370
4 173.5000000 -0.0276630
5 56.6400000 -0.0762080
6 20.4200000 -0.1752270
7 7.8100000 -0.1070380
8 1.6530000 0.5670500
S 1
1 0.4869000 1.0000000
S 1
1 12.8540000 1.0000000
P 3
1 28.3900000 0.0460870
2 6.2700000 0.2401810
3 1.6950000 0.5087440
P 1
1 0.4317000 1.0000000
P 1
1 40.1840000 1.0000000
D 1
1 2.2020000 1.0000000
SODIUM
S 11
1 31700.0000000 0.458878D-03
2 4755.0000000 0.355070D-02
3 1082.0000000 0.182618D-01
4 306.4000000 0.716650D-01
5 99.5300000 0.212346D+00
6 35.4200000 0.416203D+00
7 13.3000000 0.373020D+00
8 4.3920000 0.625054D-01
9 1.6760000 -0.624532D-02
10 0.5889000 0.243374D-02
11 0.0564000 -0.442381D-03
S 11
1 31700.0000000 -0.112162D-03
2 4755.0000000 -0.868512D-03
3 1082.0000000 -0.451330D-02
4 306.4000000 -0.181436D-01
5 99.5300000 -0.580799D-01
6 35.4200000 -0.137653D+00
7 13.3000000 -0.193908D+00
8 4.3920000 0.858009D-01
9 1.6760000 0.604419D+00
10 0.5889000 0.441719D+00
11 0.0564000 0.130547D-01
S 11
1 31700.0000000 0.170160D-04
2 4755.0000000 0.130693D-03
3 1082.0000000 0.687784D-03
4 306.4000000 0.272359D-02
5 99.5300000 0.895529D-02
6 35.4200000 0.207832D-01
7 13.3000000 0.319380D-01
8 4.3920000 -0.191368D-01
9 1.6760000 -0.102595D+00
10 0.5889000 -0.198945D+00
11 0.0564000 0.655952D+00
S 1
1 0.0230700 1.0000000
S 1
1 0.7040000 1.0000000
P 7
1 138.1000000 0.579641D-02
2 32.2400000 0.415756D-01
3 9.9850000 0.162873D+00
4 3.4840000 0.359401D+00
5 1.2310000 0.449988D+00
6 0.4177000 0.227507D+00
7 0.0651300 0.808247D-02
P 7
1 138.1000000 -0.581531D-03
2 32.2400000 -0.407306D-02
3 9.9850000 -0.167937D-01
4 3.4840000 -0.353268D-01
5 1.2310000 -0.521971D-01
6 0.4177000 -0.168359D-01
7 0.0651300 0.434613D+00
P 1
1 0.0205300 1.0000000
P 1
1 0.7610000 1.0000000
D 1
1 0.0973000 1.0000000
D 1
1 2.9490000 1.0000000
MAGNESIUM
S 11
1 47390.0000000 0.346023D-03
2 7108.0000000 0.268077D-02
3 1618.0000000 0.138367D-01
4 458.4000000 0.551767D-01
5 149.3000000 0.169660D+00
6 53.5900000 0.364703D+00
7 20.7000000 0.406856D+00
8 8.3840000 0.135089D+00
9 2.5420000 0.490884D-02
10 0.8787000 0.286460D-03
11 0.1077000 0.264590D-04
S 11
1 47390.0000000 -0.877839D-04
2 7108.0000000 -0.674725D-03
3 1618.0000000 -0.355603D-02
4 458.4000000 -0.142154D-01
5 149.3000000 -0.476748D-01
6 53.5900000 -0.114892D+00
7 20.7000000 -0.200676D+00
8 8.3840000 -0.341224D-01
9 2.5420000 0.570454D+00
10 0.8787000 0.542309D+00
11 0.1077000 0.218128D-01
S 11
1 47390.0000000 0.169628D-04
2 7108.0000000 0.129865D-03
3 1618.0000000 0.688831D-03
4 458.4000000 0.273533D-02
5 149.3000000 0.931224D-02
6 53.5900000 0.223265D-01
7 20.7000000 0.411195D-01
8 8.3840000 0.545642D-02
9 2.5420000 -0.134012D+00
10 0.8787000 -0.256176D+00
11 0.1077000 0.605856D+00
S 1
1 0.0399900 1.0000000
S 1
1 3.4220000 1.0000000
P 7
1 179.9000000 0.538161D-02
2 42.1400000 0.392418D-01
3 13.1300000 0.157445D+00
4 4.6280000 0.358535D+00
5 1.6700000 0.457226D+00
6 0.5857000 0.215918D+00
7 0.1311000 0.664948D-02
P 7
1 179.9000000 -0.865948D-03
2 42.1400000 -0.615978D-02
3 13.1300000 -0.261519D-01
4 4.6280000 -0.570647D-01
5 1.6700000 -0.873906D-01
6 0.5857000 -0.122990D-01
7 0.1311000 0.502085D+00
P 1
1 0.0411200 1.0000000
P 1
1 8.2790000 1.0000000
D 1
1 0.1870000 1.0000000
D 1
1 3.7040000 1.0000000
ALUMINUM
S 11
1 64150.0000000 0.290250D-03
2 9617.0000000 0.225064D-02
3 2189.0000000 0.116459D-01
4 620.5000000 0.467377D-01
5 202.7000000 0.146299D+00
6 73.1500000 0.330283D+00
7 28.5500000 0.415861D+00
8 11.7700000 0.189253D+00
9 3.3000000 0.115889D-01
10 1.1730000 -0.128385D-02
11 0.1752000 0.425883D-03
S 11
1 64150.0000000 -0.758048D-04
2 9617.0000000 -0.581791D-03
3 2189.0000000 -0.308113D-02
4 620.5000000 -0.123112D-01
5 202.7000000 -0.419781D-01
6 73.1500000 -0.103371D+00
7 28.5500000 -0.196308D+00
8 11.7700000 -0.830002D-01
9 3.3000000 0.541040D+00
10 1.1730000 0.578796D+00
11 0.1752000 0.288147D-01
S 11
1 64150.0000000 0.175078D-04
2 9617.0000000 0.134208D-03
3 2189.0000000 0.712442D-03
4 620.5000000 0.284330D-02
5 202.7000000 0.976842D-02
6 73.1500000 0.241850D-01
7 28.5500000 0.474993D-01
8 11.7700000 0.203621D-01
9 3.3000000 -0.158788D+00
10 1.1730000 -0.311694D+00
11 0.1752000 0.620147D+00
S 1
1 0.0647300 1.0000000
S 1
1 4.0300000 1.0000000
P 7
1 258.8000000 0.406847D-02
2 60.8900000 0.306815D-01
3 19.1400000 0.129149D+00
4 6.8810000 0.320831D+00
5 2.5740000 0.453815D+00
6 0.9572000 0.275066D+00
7 0.2099000 0.190807D-01
P 7
1 258.8000000 -0.748053D-03
2 60.8900000 -0.545796D-02
3 19.1400000 -0.245371D-01
4 6.8810000 -0.582138D-01
5 2.5740000 -0.983756D-01
6 0.9572000 -0.260064D-01
7 0.2099000 0.464020D+00
P 1
1 0.0598600 1.0000000
P 1
1 1.5290000 1.0000000
D 1
1 0.1890000 1.0000000
D 1
1 4.7250000 1.0000000
SILICON
S 11
1 78860.0000000 0.270443D-03
2 11820.0000000 0.209717D-02
3 2692.0000000 0.108506D-01
4 763.4000000 0.436754D-01
5 249.6000000 0.137653D+00
6 90.2800000 0.316644D+00
7 35.2900000 0.418581D+00
8 14.5100000 0.210212D+00
9 4.0530000 0.144952D-01
10 1.4820000 -0.203590D-02
11 0.2517000 0.624186D-03
S 11
1 78860.0000000 -0.723177D-04
2 11820.0000000 -0.555116D-03
3 2692.0000000 -0.293805D-02
4 763.4000000 -0.117687D-01
5 249.6000000 -0.402907D-01
6 90.2800000 -0.100609D+00
7 35.2900000 -0.196528D+00
8 14.5100000 -0.102382D+00
9 4.0530000 0.527190D+00
10 1.4820000 0.593251D+00
11 0.2517000 0.332652D-01
S 11
1 78860.0000000 0.185113D-04
2 11820.0000000 0.142236D-03
3 2692.0000000 0.752185D-03
4 763.4000000 0.302279D-02
5 249.6000000 0.103677D-01
6 90.2800000 0.262563D-01
7 35.2900000 0.523989D-01
8 14.5100000 0.290959D-01
9 4.0530000 -0.178003D+00
10 1.4820000 -0.346874D+00
11 0.2517000 0.623020D+00
S 1
1 0.0924300 1.0000000
S 1
1 4.9590000 1.0000000
P 7
1 315.9000000 0.392656D-02
2 74.4200000 0.298811D-01
3 23.4800000 0.127212D+00
4 8.4880000 0.320943D+00
5 3.2170000 0.455429D+00
6 1.2290000 0.268563D+00
7 0.2964000 0.188336D-01
P 7
1 315.9000000 -0.858302D-03
2 74.4200000 -0.630328D-02
3 23.4800000 -0.288255D-01
4 8.4880000 -0.694560D-01
5 3.2170000 -0.119493D+00
6 1.2290000 -0.199581D-01
7 0.2964000 0.510268D+00
P 1
1 0.0876800 1.0000000
P 1
1 1.9980000 1.0000000
D 1
1 0.2750000 1.0000000
D 1
1 5.8060000 1.0000000
PHOSPHORUS
S 11
1 94840.0000000 0.255509D-03
2 14220.0000000 0.198193D-02
3 3236.0000000 0.102760D-01
4 917.1000000 0.414823D-01
5 299.5000000 0.131984D+00
6 108.1000000 0.308662D+00
7 42.1800000 0.420647D+00
8 17.2800000 0.222878D+00
9 4.8580000 0.164035D-01
10 1.8180000 -0.254255D-02
11 0.3372000 0.748050D-03
S 11
1 94840.0000000 -0.696939D-04
2 14220.0000000 -0.535266D-03
3 3236.0000000 -0.283709D-02
4 917.1000000 -0.113983D-01
5 299.5000000 -0.392929D-01
6 108.1000000 -0.996364D-01
7 42.1800000 -0.197983D+00
8 17.2800000 -0.114860D+00
9 4.8580000 0.518595D+00
10 1.8180000 0.601847D+00
11 0.3372000 0.368612D-01
S 11
1 94840.0000000 0.191199D-04
2 14220.0000000 0.147223D-03
3 3236.0000000 0.777912D-03
4 917.1000000 0.314546D-02
5 299.5000000 0.108200D-01
6 108.1000000 0.279957D-01
7 42.1800000 0.563978D-01
8 17.2800000 0.358190D-01
9 4.8580000 -0.193387D+00
10 1.8180000 -0.372097D+00
11 0.3372000 0.624246D+00
S 1
1 0.1232000 1.0000000
S 1
1 5.9770000 1.0000000
P 7
1 370.5000000 0.395005D-02
2 87.3300000 0.302492D-01
3 27.5900000 0.129554D+00
4 10.0000000 0.327594D+00
5 3.8250000 0.456992D+00
6 1.4940000 0.253086D+00
7 0.3921000 0.168798D-01
P 7
1 370.5000000 -0.959832D-03
2 87.3300000 -0.711177D-02
3 27.5900000 -0.327122D-01
4 10.0000000 -0.795784D-01
5 3.8250000 -0.135016D+00
6 1.4940000 -0.910585D-02
7 0.3921000 0.537802D+00
P 1
1 0.1186000 1.0000000
P 1
1 2.5240000 1.0000000
D 1
1 0.3730000 1.0000000
D 1
1 7.0200000 1.0000000
SULFUR
S 11
1 110800.0000000 0.247635D-03
2 16610.0000000 0.192026D-02
3 3781.0000000 0.996192D-02
4 1071.0000000 0.402975D-01
5 349.8000000 0.128604D+00
6 126.3000000 0.303480D+00
7 49.2600000 0.421432D+00
8 20.1600000 0.230781D+00
9 5.7200000 0.178971D-01
10 2.1820000 -0.297516D-02
11 0.4327000 0.849522D-03
S 11
1 110800.0000000 -0.687039D-04
2 16610.0000000 -0.527681D-03
3 3781.0000000 -0.279671D-02
4 1071.0000000 -0.112651D-01
5 349.8000000 -0.388834D-01
6 126.3000000 -0.995025D-01
7 49.2600000 -0.199740D+00
8 20.1600000 -0.123360D+00
9 5.7200000 0.513194D+00
10 2.1820000 0.607120D+00
11 0.4327000 0.396753D-01
S 11
1 110800.0000000 0.199077D-04
2 16610.0000000 0.153483D-03
3 3781.0000000 0.809503D-03
4 1071.0000000 0.328974D-02
5 349.8000000 0.112967D-01
6 126.3000000 0.296385D-01
7 49.2600000 0.599851D-01
8 20.1600000 0.413248D-01
9 5.7200000 -0.207474D+00
10 2.1820000 -0.392889D+00
11 0.4327000 0.632840D+00
S 1
1 0.1570000 1.0000000
S 1
1 7.0830000 1.0000000
P 7
1 399.7000000 0.447541D-02
2 94.1900000 0.341708D-01
3 29.7500000 0.144250D+00
4 10.7700000 0.353928D+00
5 4.1190000 0.459085D+00
6 1.6250000 0.206383D+00
7 0.4726000 0.102141D-01
P 7
1 399.7000000 -0.116251D-02
2 94.1900000 -0.865664D-02
3 29.7500000 -0.390886D-01
4 10.7700000 -0.934625D-01
5 4.1190000 -0.147994D+00
6 1.6250000 0.301904D-01
7 0.4726000 0.561573D+00
P 1
1 0.1407000 1.0000000
P 1
1 3.0890000 1.0000000
D 1
1 0.4790000 1.0000000
D 1
1 8.3630000 1.0000000
CHLORINE
S 11
1 127900.0000000 0.241153D-03
2 19170.0000000 0.187095D-02
3 4363.0000000 0.970827D-02
4 1236.0000000 0.393153D-01
5 403.6000000 0.125932D+00
6 145.7000000 0.299341D+00
7 56.8100000 0.421886D+00
8 23.2300000 0.237201D+00
9 6.6440000 0.191531D-01
10 2.5750000 -0.334792D-02
11 0.5371000 0.929883D-03
S 11
1 127900.0000000 -0.678922D-04
2 19170.0000000 -0.521836D-03
3 4363.0000000 -0.276513D-02
4 1236.0000000 -0.111537D-01
5 403.6000000 -0.385919D-01
6 145.7000000 -0.994848D-01
7 56.8100000 -0.201392D+00
8 23.2300000 -0.130313D+00
9 6.6440000 0.509443D+00
10 2.5750000 0.610725D+00
11 0.5371000 0.421549D-01
S 11
1 127900.0000000 0.204986D-04
2 19170.0000000 0.158298D-03
3 4363.0000000 0.833639D-03
4 1236.0000000 0.339880D-02
5 403.6000000 0.116738D-01
6 145.7000000 0.309622D-01
7 56.8100000 0.629533D-01
8 23.2300000 0.460257D-01
9 6.6440000 -0.219312D+00
10 2.5750000 -0.408773D+00
11 0.5371000 0.638465D+00
S 1
1 0.1938000 1.0000000
S 1
1 8.2730000 1.0000000
P 7
1 417.6000000 0.525982D-02
2 98.3300000 0.398332D-01
3 31.0400000 0.164655D+00
4 11.1900000 0.387322D+00
5 4.2490000 0.457072D+00
6 1.6240000 0.151636D+00
7 0.5322000 0.181615D-02
P 7
1 417.6000000 -0.143570D-02
2 98.3300000 -0.107796D-01
3 31.0400000 -0.470075D-01
4 11.1900000 -0.111030D+00
5 4.2490000 -0.153275D+00
6 1.6240000 0.894609D-01
7 0.5322000 0.579444D+00
P 1
1 0.1620000 1.0000000
P 1
1 3.6970000 1.0000000
D 1
1 0.6000000 1.0000000
D 1
1 9.8440000 1.0000000
ARGON
S 11
1 145700.0000000 0.236700D-03
2 21840.0000000 0.183523D-02
3 4972.0000000 0.952860D-02
4 1408.0000000 0.386283D-01
5 459.7000000 0.124081D+00
6 165.9000000 0.296471D+00
7 64.6900000 0.422068D+00
8 26.4400000 0.241711D+00
9 7.6280000 0.200509D-01
10 2.9960000 -0.361000D-02
11 0.6504000 0.975607D-03
S 11
1 145700.0000000 -0.674910D-04
2 21840.0000000 -0.518522D-03
3 4972.0000000 -0.274825D-02
4 1408.0000000 -0.111007D-01
5 459.7000000 -0.384820D-01
6 165.9000000 -0.997599D-01
7 64.6900000 -0.203088D+00
8 26.4400000 -0.135608D+00
9 7.6280000 0.507195D+00
10 2.9960000 0.612898D+00
11 0.6504000 0.442968D-01
S 11
1 145700.0000000 0.210457D-04
2 21840.0000000 0.162565D-03
3 4972.0000000 0.855463D-03
4 1408.0000000 0.349745D-02
5 459.7000000 0.120156D-01
6 165.9000000 0.321368D-01
7 64.6900000 0.655279D-01
8 26.4400000 0.499370D-01
9 7.6280000 -0.229769D+00
10 2.9960000 -0.421006D+00
11 0.6504000 0.642331D+00
S 1
1 0.2337000 1.0000000
S 1
1 9.5480000 1.0000000
P 7
1 453.7000000 0.570555D-02
2 106.8000000 0.430460D-01
3 33.7300000 0.176591D+00
4 12.1300000 0.406863D+00
5 4.5940000 0.452549D+00
6 1.6780000 0.122801D+00
7 0.5909000 -0.445996D-02
P 7
1 453.7000000 -0.160655D-02
2 106.8000000 -0.121714D-01
3 33.7300000 -0.520789D-01
4 12.1300000 -0.123737D+00
5 4.5940000 -0.151619D+00
6 1.6780000 0.142425D+00
7 0.5909000 0.584501D+00
P 1
1 0.1852000 1.0000000
P 1
1 4.3610000 1.0000000
D 1
1 0.7380000 1.0000000
D 1
1 11.4590000 1.0000000
CALCIUM
S 13
1 190000.7000000 0.00022145
2 28481.4600000 0.00171830
3 6482.7010000 0.00892348
4 1835.8910000 0.03630183
5 598.7243000 0.11762223
6 215.8841000 0.28604352
7 84.0124200 0.42260708
8 34.2248800 0.25774366
9 10.0249700 0.02391893
10 4.0559200 -0.00495218
11 1.0202610 0.00171779
12 0.4268650 -0.00089209
13 0.0633470 0.00024510
S 13
1 190000.7000000 -0.00006453
2 28481.4600000 -0.00049662
3 6482.7010000 -0.00262826
4 1835.8910000 -0.01066845
5 598.7243000 -0.03713509
6 215.8841000 -0.09804284
7 84.0124200 -0.20342692
8 34.2248800 -0.15244655
9 10.0249700 0.48279406
10 4.0559200 0.62923839
11 1.0202610 0.06164842
12 0.4268650 -0.01479971
13 0.0633470 0.00361089
S 13
1 190000.7000000 0.00002223
2 28481.4600000 0.00017170
3 6482.7010000 0.00090452
4 1835.8910000 0.00370343
5 598.7243000 0.01283750
6 215.8841000 0.03475459
7 84.0124200 0.07303491
8 34.2248800 0.06100083
9 10.0249700 -0.24292928
10 4.0559200 -0.48708500
11 1.0202610 0.56502804
12 0.4268650 0.65574386
13 0.0633470 0.02672894
S 13
1 190000.7000000 0.00000531
2 28481.4600000 0.00004111
3 6482.7010000 0.00021568
4 1835.8910000 0.00088827
5 598.7243000 0.00305813
6 215.8841000 0.00837608
7 84.0124200 0.01741056
8 34.2248800 0.01515453
9 10.0249700 -0.06207919
10 4.0559200 -0.12611803
11 1.0202610 0.17360694
12 0.4268650 0.37822943
13 0.0633470 -0.65964698
S 1
1 0.0263010 1.0000000
S 1
1 1.1143000 1.0000000
P 10
1 1072.0430000 0.00198166
2 253.8439000 0.01612944
3 81.3162600 0.07657851
4 30.2418300 0.23269594
5 12.1011000 0.42445210
6 5.0225540 0.37326402
7 1.9092200 0.07868530
8 0.7713040 -0.00599927
9 0.3005700 0.00264257
10 0.0766490 -0.00085694
P 10
1 1072.0430000 -0.00064891
2 253.8439000 -0.00527907
3 81.3162600 -0.02581131
4 30.2418300 -0.08062892
5 12.1011000 -0.15846552
6 5.0225540 -0.12816816
7 1.9092200 0.25610103
8 0.7713040 0.58724068
9 0.3005700 0.30372561
10 0.0766490 0.01416451
P 10
1 1072.0430000 0.00013595
2 253.8439000 0.00109420
3 81.3162600 0.00542680
4 30.2418300 0.01674718
5 12.1011000 0.03389863
6 5.0225540 0.02531183
7 1.9092200 -0.05895713
8 0.7713040 -0.15876120
9 0.3005700 -0.08554523
10 0.0766490 0.54464665
P 1
1 0.0277720 1.0000000
P 1
1 1.5101000 1.0000000
D 4
1 10.3182000 0.03284900
2 2.5924200 0.14819200
3 0.7617000 0.31092100
4 0.2083800 0.45219500
D 1
1 0.0537000 1.0000000
D 1
1 1.3743000 1.0000000

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data/basis/cc-pcvtz
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data/basis/cc-pvdz
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data/basis/cc-pvqz
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59
ocaml/qp_create_ezfio_from_xyz.ml
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@ -55,12 +55,34 @@ let run ?o b c m xyz_file =
begin
match (String.lsplit2 ~on:':' elem_and_basis_name) with
| None -> (* Principal basis *)
begin
let new_channel = In_channel.create
(Qpackage.root ^ "/data/basis/" ^ elem_and_basis_name)
let basis = elem_and_basis_name in
let command =
let rec apply accu = function
| [] -> accu
| atom::rest ->
let new_accu =
accu ^ " " ^ (Element.to_string atom)
in
List.iter nuclei ~f:(fun x->
let key = Element.to_string x.Atom.element
apply new_accu rest
in
let accu =
Qpackage.root ^ "/scripts/get_basis.sh \"" ^ basis ^"\""
in
List.map nuclei ~f:(fun x -> x.Atom.element)
|> apply accu
in
begin
let filename =
Unix.open_process_in command
|> In_channel.input_all
|> String.strip
in
let new_channel =
In_channel.create filename
in
Unix.unlink filename;
List.iter nuclei ~f:(fun elem->
let key = Element.to_string elem.Atom.element
in
match Hashtbl.add basis_table ~key:key ~data:new_channel with
| `Ok -> ()
@ -72,17 +94,31 @@ let run ?o b c m xyz_file =
let elem = Element.of_string key
and basis = String.lowercase basis
in
let new_channel = In_channel.create
(Qpackage.root ^ "/data/basis/" ^ basis)
let key = Element.to_string elem
in
let command =
Qpackage.root ^ "/scripts/get_basis.sh \"" ^ basis ^ "\""
^ " " ^ key
in
begin
let filename =
Unix.open_process_in command
|> In_channel.input_all
|> String.strip
in
let new_channel =
In_channel.create filename
in
Unix.unlink filename;
match Hashtbl.add basis_table ~key:key ~data:new_channel with
| `Ok -> ()
| `Duplicate -> failwith ("Duplicate definition of basis for "^(Element.to_long_string elem))
end
end
end;
build_basis rest
in
String.split ~on:' ' b
String.split ~on:'|' b
|> List.rev_map ~f:String.strip
|> build_basis;
@ -146,9 +182,12 @@ let run ?o b c m xyz_file =
| End_of_file ->
begin
let alt_channel = basis_channel x.Atom.element in
try
Basis.read_element alt_channel i x.Atom.element
with
End_of_file -> failwith
("Element "^(Element.to_string x.Atom.element)^" not found")
end
| x -> raise x
)
|> List.concat
in
@ -231,7 +270,7 @@ The basis set is defined as a single string if all the
atoms are taken from the same basis set, otherwise specific
elements can be defined as follows:
-b \"cc-pcvdz H:cc-pvdz C:6-31g\"
-b \"cc-pcvdz | H:cc-pvdz | C:6-31g\"
")
spec

37
scripts/get_basis.sh Executable file
View File

@ -0,0 +1,37 @@
#!/bin/bash
#
# get_basis.sh <basis_name> <atom_list>
#
# Uses the EMSL_api.py to get the basis set:
# https://github.com/TApplencourt/EMSL_Basis_Set_Exchange_Local
#
# Prints in stdout the name of a temporary file containing the basis set.
#
export EMSL_API_ROOT="${QPACKAGE_ROOT}"/EMSL_Basis/
export PYTHONPATH="${EMSL_API_ROOT}":${PYTHONPATH}
basis="$1"
shift
atoms=""
for atom in $@
do
atoms+="--atom ${atom} "
done
tmpfile=$(tempfile)
if [[ $? -ne 0 ]]
then
echo "==================================================" 1>& 2
echo "Unable to create temporary file $tmpfile" 1>& 2
echo "==================================================" 1>& 2
echo "ERROR"
exit 1
fi
${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" $atoms

13
scripts/install_emsl.sh Executable file
View File

@ -0,0 +1,13 @@
#!/bin/bash
#
# Installs EMSL_Basis_Set_Exchange_Local
# Mon Jan 12 12:57:19 CET 2015
BASE="EMSL_Basis_Set_Exchange_Local"
URL="https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local/archive/master.tar.gz"
${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/EMSL_Basis.tar.gz
tar -zxf EMSL_Basis.tar.gz && rm EMSL_Basis.tar.gz ||exit 1
mv EMSL_Basis_Set_Exchange_Local-master EMSL_Basis

9
setup_environment.sh
View File

@ -22,15 +22,22 @@ then
fi
if [[ -z ${OCAMLBREW_BASE} ]]
then
export OCAMLBREW_BASE="$HOME/ocamlbrew"
fi
cat << EOF > quantum_package.rc
export IRPF90=${IRPF90}
export OCAMLBREW_BASE=${OCAMLBREW_BASE}
export QPACKAGE_ROOT=${QPACKAGE_ROOT}
export PYTHONPATH=\${PYTHONPATH}:\${QPACKAGE_ROOT}/scripts
export PATH=\${PATH}:\${QPACKAGE_ROOT}/scripts
export PATH=\${PATH}:\${QPACKAGE_ROOT}/bin
export PATH=\${PATH}:\${QPACKAGE_ROOT}/ocaml
export QPACKAGE_CACHE_URL="http://qmcchem.ups-tlse.fr/files/scemama/quantum_package/cache"
source \${QPACKAGE_ROOT}/bin/irpman > /dev/null
source "\${QPACKAGE_ROOT}/bin/irpman" > /dev/null
source "\${OCAMLBREW_BASE}"/ocaml-4*/etc/ocamlbrew.bashrc
EOF
source quantum_package.rc