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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00

Added EMSL_local in qp_create..

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

View File

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

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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
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3 2.2220500 0.6959340
S 2
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P 2
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S 1
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P 1
1 0.0773500 1.0000000
S 1
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P 1
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BORON
S 3
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2 17.4314000 0.3633040
3 3.6801600 0.6972550
S 2
1 2.2818700 -0.3686620
2 0.4652480 1.1994400
P 2
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S 1
1 0.1243280 1.0000000
P 1
1 0.1243280 1.0000000
S 1
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P 1
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CARBON
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3 5.5333500 0.7007130
S 2
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P 2
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S 1
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P 1
1 0.1958570 1.0000000
S 1
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P 1
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NITROGEN
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S 2
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P 2
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S 1
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P 1
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S 1
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P 1
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OXYGEN
S 3
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2 48.4308000 0.3515000
3 10.4206000 0.7076580
S 2
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P 2
1 7.4029400 0.2445860
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S 1
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P 1
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S 1
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P 1
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FLUORINE
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3 13.4340000 0.7096320
S 2
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P 2
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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
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2 77.6538000 0.3479510
3 16.8136000 0.7107140
S 2
1 12.4830000 -0.4099220
2 2.6645100 1.2243100
P 2
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2 2.6645100 0.8517430
S 1
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P 1
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S 1
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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
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2 3.7939800 0.4715330
3 0.9064410 0.6042730
S 2
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2 0.0609458 1.0891200
P 2
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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
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2 0.1418410 1.2150500
P 2
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S 1
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P 1
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S 1
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P 1
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ALUMINUM
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2 116.9520000 0.3890610
3 25.3326000 0.6694680
S 3
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2 6.6331400 0.1462450
3 1.7267500 0.9237300
P 3
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3 1.7267500 0.6055350
S 2
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P 2
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S 1
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P 1
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S 1
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P 1
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SILICON
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3 29.7601000 0.6723800
S 3
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P 3
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3 2.2164500 0.6074270
S 2
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P 1
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S 1
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P 1
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PHOSPHORUS
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3 34.5304000 0.6745410
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3 2.7399700 0.9697880
P 3
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2 10.1019000 0.4564950
3 2.7399700 0.6069360
S 2
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P 2
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S 1
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P 1
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S 1
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P 1
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SULFUR
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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
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2 0.4573030 0.8708550
S 1
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P 1
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S 1
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P 1
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CHLORINE
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2 207.8570000 0.3803630
3 45.1554000 0.6781900
S 3
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2 13.9765000 0.0511338
3 3.8871000 0.9913370
P 3
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2 13.9765000 0.4586820
3 3.8871000 0.6019620
S 2
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P 2
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S 1
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P 1
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S 1
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P 1
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ARGON
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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
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P 2
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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
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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
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2 15.4389400 0.5302673
3 4.4745510 0.5117992
S 3
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2 1.1886210 0.3646323
3 0.3756740 0.8107533
P 3
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2 1.1886210 0.43402130
3 0.3756740 0.64532260
S 2
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P 2
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S 1
1 0.0160630 1.0000000
P 1
1 0.0160630 1.0000000
S 1
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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
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2 1.4625580 0.3410510
3 0.4792230 0.8381040
P 3
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S 2
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P 2
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S 1
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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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@ -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
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3 50.2600000 -0.0046890
4 14.2400000 -0.0176820
5 4.5810000 -0.0489020
6 1.5800000 -0.0960090
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S 1
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S 1
1 0.9060000 1.0000000
P 3
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3 0.0736200 0.5003750
P 1
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P 1
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D 1
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BERYLLIUM
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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
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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
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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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@ -55,12 +55,34 @@ let run ?o b c m xyz_file =
begin begin
match (String.lsplit2 ~on:':' elem_and_basis_name) with match (String.lsplit2 ~on:':' elem_and_basis_name) with
| None -> (* Principal basis *) | None -> (* Principal basis *)
begin let basis = elem_and_basis_name in
let new_channel = In_channel.create let command =
(Qpackage.root ^ "/data/basis/" ^ elem_and_basis_name) let rec apply accu = function
| [] -> accu
| atom::rest ->
let new_accu =
accu ^ " " ^ (Element.to_string atom)
in
apply new_accu rest
in in
List.iter nuclei ~f:(fun x-> let accu =
let key = Element.to_string x.Atom.element 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 in
match Hashtbl.add basis_table ~key:key ~data:new_channel with match Hashtbl.add basis_table ~key:key ~data:new_channel with
| `Ok -> () | `Ok -> ()
@ -72,17 +94,31 @@ let run ?o b c m xyz_file =
let elem = Element.of_string key let elem = Element.of_string key
and basis = String.lowercase basis and basis = String.lowercase basis
in in
let new_channel = In_channel.create let key = Element.to_string elem
(Qpackage.root ^ "/data/basis/" ^ basis)
in in
match Hashtbl.add basis_table ~key:key ~data:new_channel with let command =
| `Ok -> () Qpackage.root ^ "/scripts/get_basis.sh \"" ^ basis ^ "\""
| `Duplicate -> failwith ("Duplicate definition of basis for "^(Element.to_long_string elem)) ^ " " ^ key
end 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; end;
build_basis rest build_basis rest
in in
String.split ~on:' ' b String.split ~on:'|' b
|> List.rev_map ~f:String.strip |> List.rev_map ~f:String.strip
|> build_basis; |> build_basis;
@ -146,9 +182,12 @@ let run ?o b c m xyz_file =
| End_of_file -> | End_of_file ->
begin begin
let alt_channel = basis_channel x.Atom.element in let alt_channel = basis_channel x.Atom.element in
Basis.read_element alt_channel i x.Atom.element 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 end
| x -> raise x
) )
|> List.concat |> List.concat
in 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 atoms are taken from the same basis set, otherwise specific
elements can be defined as follows: 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 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

View File

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