mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts: src/AOs/aos.irp.f src/Dets/determinants.irp.f src/NEEDED_MODULES
This commit is contained in:
Manu
commit
7f6e33b9be
10
Makefile
10
Makefile
@ -28,11 +28,11 @@ EZFIO: bin/irpf90
|
||||
bin/irpf90:
|
||||
$(info $(BLUE)===== Fetching IRPF90 from the web ===== $(BLACK))
|
||||
@sleep 1
|
||||
#@$(FETCH_FROM_WEB) "$(WWW_SERVER)/$(IRPF90_TGZ)" $(IRPF90_TGZ) || \
|
||||
# (echo Unable to download IRPF90 : $(WWW_SERVER)/$(IRPF90_TGZ) ; exit 1)
|
||||
#tar -zxf $(IRPF90_TGZ) && rm $(IRPF90_TGZ)
|
||||
#$(MAKE) -C irpf90 | tee install_irpf90.log
|
||||
#rm -rf -- $$PWD/bin/irpf90 $$PWD/bin/irpman
|
||||
@$(FETCH_FROM_WEB) "$(WWW_SERVER)/$(IRPF90_TGZ)" $(IRPF90_TGZ) || \
|
||||
(echo Unable to download IRPF90 : $(WWW_SERVER)/$(IRPF90_TGZ) ; exit 1)
|
||||
tar -zxf $(IRPF90_TGZ) && rm $(IRPF90_TGZ)
|
||||
$(MAKE) -C irpf90 | tee install_irpf90.log
|
||||
rm -rf -- $$PWD/bin/irpf90 $$PWD/bin/irpman
|
||||
echo $$PWD/irpf90/bin/irpf90 $$\@ > $$PWD/bin/irpf90
|
||||
echo $$PWD/irpf90/bin/irpman $$\@ > $$PWD/bin/irpman
|
||||
chmod +x $$PWD/bin/irpf90 $$PWD/bin/irpman
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||||
|
||||
@ -1,292 +1,466 @@
|
||||
HYDROGEN
|
||||
S 2
|
||||
1 5.4471780 0.1562850
|
||||
2 0.8245470 0.9046910
|
||||
1 5.4471780 0.1562850
|
||||
2 0.8245470 0.9046910
|
||||
S 1
|
||||
1 0.1831920 1.0000000
|
||||
1 0.1831920 1.0000000
|
||||
S 1
|
||||
1 0.0360000 1.0000000
|
||||
1 0.0360000 1.0000000
|
||||
|
||||
LITHIUM
|
||||
S 3
|
||||
1 36.8382000 0.0696686
|
||||
2 5.4817200 0.3813460
|
||||
3 1.1132700 0.6817020
|
||||
L 2
|
||||
1 0.5402050 -0.2631270 0.1615460
|
||||
2 0.1022550 1.1433900 0.9156630
|
||||
L 1
|
||||
1 0.0285650 1.0000000 1.0000000
|
||||
L 1
|
||||
1 0.0074000 1.0000000 1.0000000
|
||||
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
|
||||
L 2
|
||||
1 1.2954800 -0.4210640 0.2051320
|
||||
2 0.2688810 1.2240700 0.8825280
|
||||
L 1
|
||||
1 0.0773500 1.0000000 1.0000000
|
||||
L 1
|
||||
1 0.0207000 1.0000000 1.0000000
|
||||
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
|
||||
L 2
|
||||
1 2.2818700 -0.3686620 0.2311520
|
||||
2 0.4652480 1.1994400 0.8667640
|
||||
L 1
|
||||
1 0.1243280 1.0000000 1.0000000
|
||||
L 1
|
||||
1 0.0315000 1.0000000 1.0000000
|
||||
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
|
||||
L 2
|
||||
1 3.6649800 -0.3958970 0.2364600
|
||||
2 0.7705450 1.2158400 0.8606190
|
||||
L 1
|
||||
1 0.1958570 1.0000000 1.0000000
|
||||
L 1
|
||||
1 0.0438000 1.0000000 1.0000000
|
||||
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
|
||||
L 2
|
||||
1 5.4252200 -0.4133010 0.2379720
|
||||
2 1.1491500 1.2244200 0.8589530
|
||||
L 1
|
||||
1 0.2832050 1.0000000 1.0000000
|
||||
L 1
|
||||
1 0.0639000 1.0000000 1.0000000
|
||||
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
|
||||
L 2
|
||||
1 7.4029400 -0.4044530 0.2445860
|
||||
2 1.5762000 1.2215600 0.8539550
|
||||
L 1
|
||||
1 0.3736840 1.0000000 1.0000000
|
||||
L 1
|
||||
1 0.0845000 1.0000000 1.0000000
|
||||
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
|
||||
L 2
|
||||
1 9.7775900 -0.4073270 0.2466800
|
||||
2 2.0861700 1.2231400 0.8523210
|
||||
L 1
|
||||
1 0.4823830 1.0000000 1.0000000
|
||||
L 1
|
||||
1 0.1076000 1.0000000 1.0000000
|
||||
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
|
||||
L 2
|
||||
1 12.4830000 -0.4099220 0.2474600
|
||||
2 2.6645100 1.2243100 0.8517430
|
||||
L 1
|
||||
1 0.6062500 1.0000000 1.0000000
|
||||
L 1
|
||||
1 0.1300000 1.0000000 1.0000000
|
||||
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
|
||||
L 3
|
||||
1 17.5407000 -0.1119370 0.1282330
|
||||
2 3.7939800 0.2546540 0.4715330
|
||||
3 0.9064410 0.8444170 0.6042730
|
||||
L 2
|
||||
1 0.5018240 -0.2196600 0.0090665
|
||||
2 0.0609458 1.0891200 0.9972020
|
||||
L 1
|
||||
1 0.0244349 1.0000000 1.0000000
|
||||
L 1
|
||||
1 0.0076000 1.0000000 1.0000000
|
||||
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
|
||||
L 3
|
||||
1 23.3727000 -0.1102460 0.1210140
|
||||
2 5.1995300 0.1841190 0.4628100
|
||||
3 1.3150800 0.8963990 0.6069070
|
||||
L 2
|
||||
1 0.6113490 -0.3611010 0.0242633
|
||||
2 0.1418410 1.2150500 0.9866730
|
||||
L 1
|
||||
1 0.0464011 1.0000000 1.0000000
|
||||
L 1
|
||||
1 0.0146000 1.0000000 1.0000000
|
||||
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
|
||||
L 3
|
||||
1 29.4796000 -0.1079020 0.1175740
|
||||
2 6.6331400 0.1462450 0.4611740
|
||||
3 1.7267500 0.9237300 0.6055350
|
||||
L 2
|
||||
1 0.9461600 -0.3203270 0.0519383
|
||||
2 0.2025060 1.1841200 0.9726600
|
||||
L 1
|
||||
1 0.0639088 1.0000000 1.0000000
|
||||
L 1
|
||||
1 0.0318000 1.0000000 1.0000000
|
||||
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
|
||||
L 3
|
||||
1 36.6716000 -0.1045110 0.1133550
|
||||
2 8.3172900 0.1074100 0.4575780
|
||||
3 2.2164500 0.9514460 0.6074270
|
||||
L 2
|
||||
1 1.0791300 -0.3761080 0.0671030
|
||||
2 0.3024220 1.2516500 0.9568830
|
||||
L 1
|
||||
1 0.0933392 1.0000000 1.0000000
|
||||
L 1
|
||||
1 0.0331000 1.0000000 1.0000000
|
||||
|
||||
PHOSPHOROUS
|
||||
1 910.6550000 0.0660823
|
||||
2 137.3360000 0.3862290
|
||||
3 29.7601000 0.6723800
|
||||
S 3
|
||||
1 1054.9000000 0.0655410
|
||||
2 159.1950000 0.3840360
|
||||
3 34.5304000 0.6745410
|
||||
L 3
|
||||
1 44.2866000 -0.1021300 0.1108510
|
||||
2 10.1019000 0.0815920 0.4564950
|
||||
3 2.7399700 0.9697880 0.6069360
|
||||
L 2
|
||||
1 1.2186500 -0.3714950 0.0915820
|
||||
2 0.3955460 1.2709900 0.9349240
|
||||
L 1
|
||||
1 0.1228110 1.0000000 1.0000000
|
||||
L 1
|
||||
1 0.0348000 1.0000000 1.0000000
|
||||
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
|
||||
L 3
|
||||
1 52.2236000 -0.1003100 0.1096460
|
||||
2 11.9629000 0.0650880 0.4576490
|
||||
3 3.2891100 0.9814550 0.6042610
|
||||
L 2
|
||||
1 1.2238400 -0.2860890 0.1647770
|
||||
2 0.4573030 1.2280600 0.8708550
|
||||
L 1
|
||||
1 0.1422690 1.0000000 1.0000000
|
||||
L 1
|
||||
1 0.0405000 1.0000000 1.0000000
|
||||
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
|
||||
L 3
|
||||
1 60.8014000 -0.0987639 0.1085980
|
||||
2 13.9765000 0.0511338 0.4586820
|
||||
3 3.8871000 0.9913370 0.6019620
|
||||
L 2
|
||||
1 1.3529900 -0.2224010 0.2192160
|
||||
2 0.5269550 1.1825200 0.8223210
|
||||
L 1
|
||||
1 0.1667140 1.0000000 1.0000000
|
||||
L 1
|
||||
1 0.0483000 1.0000000 1.0000000
|
||||
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
|
||||
L 3
|
||||
1 70.0453000 -0.0974661 0.1076190
|
||||
2 16.1473000 0.0390569 0.4595760
|
||||
3 4.5349200 0.9999160 0.6000410
|
||||
L 2
|
||||
1 1.5420900 -0.1768660 0.2556870
|
||||
2 0.6072670 1.1469000 0.7898420
|
||||
L 1
|
||||
1 0.1953730 1.0000000 1.0000000
|
||||
L 1
|
||||
1 0.0600000 1.0000000 1.0000000
|
||||
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
|
||||
L 3
|
||||
1 71.5572000 -0.1093429 0.1339654
|
||||
2 15.4389400 0.1130640 0.5302673
|
||||
3 4.4745510 0.9462575 0.5117992
|
||||
L 3
|
||||
1 4.1212750 -0.2699730 0.01994922
|
||||
2 1.1886210 0.3646323 0.43402130
|
||||
3 0.3756740 0.8107533 0.64532260
|
||||
L 2
|
||||
1 0.2445770 -0.2688250 0.0003081035
|
||||
2 0.0389720 1.1289830 0.9998787
|
||||
L 1
|
||||
1 0.0160630 1.0000000 1.0000000
|
||||
L 1
|
||||
1 0.0047000 1.0000000 1.0000000
|
||||
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
|
||||
L 3
|
||||
1 80.3974400 -0.1093030 0.1354330
|
||||
2 17.3307500 0.1089000 0.5372220
|
||||
3 5.0836240 0.9492770 0.5018040
|
||||
L 3
|
||||
1 4.7822290 -0.2816070 0.0190090
|
||||
2 1.4625580 0.3410510 0.4360380
|
||||
3 0.4792230 0.8381040 0.6386710
|
||||
L 2
|
||||
1 0.4396820 -0.2697050 0.0003080
|
||||
2 0.0591300 1.1132930 0.9998960
|
||||
L 1
|
||||
1 0.0238970 1.0000000 1.0000000
|
||||
L 1
|
||||
1 0.0071000 1.0000000 1.0000000
|
||||
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
|
||||
|
||||
|
||||
|
||||
1604
data/basis/6-31g
1604
data/basis/6-31g
File diff suppressed because it is too large
Load Diff
1154
data/basis/6-31g_star
Normal file
1154
data/basis/6-31g_star
Normal file
File diff suppressed because it is too large
Load Diff
45692
data/basis/ano-rcc
45692
data/basis/ano-rcc
File diff suppressed because it is too large
Load Diff
10188
data/basis/ano-roos-dz
10188
data/basis/ano-roos-dz
File diff suppressed because it is too large
Load Diff
12790
data/basis/ano-roos-tz
12790
data/basis/ano-roos-tz
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
10046
data/basis/aug-cc-pvqz
10046
data/basis/aug-cc-pvqz
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
1480
data/basis/cc-pcvdz
1480
data/basis/cc-pcvdz
File diff suppressed because it is too large
Load Diff
2312
data/basis/cc-pcvqz
2312
data/basis/cc-pcvqz
File diff suppressed because it is too large
Load Diff
1906
data/basis/cc-pcvtz
1906
data/basis/cc-pcvtz
File diff suppressed because it is too large
Load Diff
6236
data/basis/cc-pvdz
6236
data/basis/cc-pvdz
File diff suppressed because it is too large
Load Diff
7002
data/basis/cc-pvqz
7002
data/basis/cc-pvqz
File diff suppressed because it is too large
Load Diff
7786
data/basis/cc-pvtz
7786
data/basis/cc-pvtz
File diff suppressed because it is too large
Load Diff
1418
data/basis/vdz
1418
data/basis/vdz
File diff suppressed because it is too large
Load Diff
@ -18,11 +18,11 @@ cis_dressed
|
||||
determinants
|
||||
n_states 1
|
||||
n_states_diag determinants_n_states
|
||||
n_det_max_jacobi 5000
|
||||
n_det_max_jacobi 1000
|
||||
threshold_generators 0.99
|
||||
threshold_selectors 0.999
|
||||
read_wf False
|
||||
s2_eig True
|
||||
s2_eig False
|
||||
|
||||
full_ci
|
||||
n_det_max_fci 10000
|
||||
|
||||
@ -52,6 +52,8 @@ let read_one in_channel =
|
||||
match buffer with
|
||||
| [ j ; expo ; coef ] ->
|
||||
begin
|
||||
let coef = String.tr ~target:'D' ~replacement:'e' coef
|
||||
in
|
||||
let p =
|
||||
Primitive.of_sym_expo sym
|
||||
(AO_expo.of_float (Float.of_string expo) )
|
||||
|
||||
@ -4,7 +4,7 @@ open Core.Std;;
|
||||
|
||||
module Ao_basis : sig
|
||||
type t =
|
||||
{ ao_basis : string ;
|
||||
{ ao_basis : AO_basis_name.t;
|
||||
ao_num : AO_number.t ;
|
||||
ao_prim_num : AO_prim_number.t array;
|
||||
ao_prim_num_max : AO_prim_number.t;
|
||||
@ -14,13 +14,14 @@ module Ao_basis : sig
|
||||
ao_expo : AO_expo.t array;
|
||||
} with sexp
|
||||
;;
|
||||
val read : unit -> t
|
||||
val read : unit -> t option
|
||||
val to_string : t -> string
|
||||
val write : t -> unit
|
||||
val to_md5 : t -> MD5.t
|
||||
val to_rst : t -> Rst_string.t
|
||||
end = struct
|
||||
type t =
|
||||
{ ao_basis : string ;
|
||||
{ ao_basis : AO_basis_name.t;
|
||||
ao_num : AO_number.t ;
|
||||
ao_prim_num : AO_prim_number.t array;
|
||||
ao_prim_num_max : AO_prim_number.t;
|
||||
@ -34,10 +35,8 @@ end = struct
|
||||
let get_default = Qpackage.get_ezfio_default "ao_basis";;
|
||||
|
||||
let read_ao_basis () =
|
||||
if not (Ezfio.has_ao_basis_ao_basis ()) then
|
||||
Ezfio.set_ao_basis_ao_basis ""
|
||||
;
|
||||
Ezfio.get_ao_basis_ao_basis ()
|
||||
|> AO_basis_name.of_string
|
||||
;;
|
||||
|
||||
let read_ao_num () =
|
||||
@ -94,18 +93,6 @@ end = struct
|
||||
|> Array.map ~f:AO_expo.of_float
|
||||
;;
|
||||
|
||||
let read () =
|
||||
{ ao_basis = read_ao_basis ();
|
||||
ao_num = read_ao_num () ;
|
||||
ao_prim_num = read_ao_prim_num ();
|
||||
ao_prim_num_max = read_ao_prim_num_max ();
|
||||
ao_nucl = read_ao_nucl ();
|
||||
ao_power = read_ao_power ();
|
||||
ao_coef = read_ao_coef () ;
|
||||
ao_expo = read_ao_expo () ;
|
||||
}
|
||||
;;
|
||||
|
||||
let to_long_basis b =
|
||||
let ao_num = AO_number.to_int b.ao_num in
|
||||
let gto_array = Array.init (AO_number.to_int b.ao_num)
|
||||
@ -135,12 +122,69 @@ end = struct
|
||||
(Array.to_list gto_array)
|
||||
(Array.to_list b.ao_nucl)
|
||||
;;
|
||||
|
||||
let to_basis b =
|
||||
to_long_basis b
|
||||
|> Long_basis.to_basis
|
||||
;;
|
||||
|
||||
let to_md5 b =
|
||||
let short_basis = to_basis b in
|
||||
Basis.to_md5 short_basis
|
||||
;;
|
||||
|
||||
|
||||
|
||||
let write_md5 b =
|
||||
to_md5 b
|
||||
|> MD5.to_string
|
||||
|> Ezfio.set_ao_basis_ao_md5
|
||||
;;
|
||||
|
||||
let write_ao_basis name =
|
||||
AO_basis_name.to_string name
|
||||
|> Ezfio.set_ao_basis_ao_basis
|
||||
;;
|
||||
|
||||
let write b =
|
||||
let { ao_basis ;
|
||||
ao_num ;
|
||||
ao_prim_num ;
|
||||
ao_prim_num_max ;
|
||||
ao_nucl ;
|
||||
ao_power ;
|
||||
ao_coef ;
|
||||
ao_expo ;
|
||||
} = b
|
||||
in
|
||||
write_md5 b ;
|
||||
write_ao_basis ao_basis;
|
||||
;;
|
||||
|
||||
|
||||
let read () =
|
||||
if (Ezfio.has_ao_basis_ao_basis ()) then
|
||||
begin
|
||||
let result =
|
||||
{ ao_basis = read_ao_basis ();
|
||||
ao_num = read_ao_num () ;
|
||||
ao_prim_num = read_ao_prim_num ();
|
||||
ao_prim_num_max = read_ao_prim_num_max ();
|
||||
ao_nucl = read_ao_nucl ();
|
||||
ao_power = read_ao_power ();
|
||||
ao_coef = read_ao_coef () ;
|
||||
ao_expo = read_ao_expo () ;
|
||||
}
|
||||
in
|
||||
to_md5 result
|
||||
|> MD5.to_string
|
||||
|> Ezfio.set_ao_basis_ao_md5 ;
|
||||
Some result
|
||||
end
|
||||
else
|
||||
None
|
||||
;;
|
||||
|
||||
|
||||
let to_rst b =
|
||||
let print_sym =
|
||||
let l = List.init (Array.length b.ao_power) ~f:(
|
||||
@ -171,7 +215,7 @@ Basis set ::
|
||||
%s
|
||||
======= ========= ===========
|
||||
|
||||
" b.ao_basis
|
||||
" (AO_basis_name.to_string b.ao_basis)
|
||||
(Basis.to_string short_basis
|
||||
|> String.split ~on:'\n'
|
||||
|> List.map ~f:(fun x-> " "^x)
|
||||
@ -196,11 +240,6 @@ Basis set ::
|
||||
extract_basis s
|
||||
;;
|
||||
|
||||
let to_md5 b =
|
||||
let short_basis = to_basis b in
|
||||
Basis.to_md5 short_basis
|
||||
;;
|
||||
|
||||
let to_string b =
|
||||
Printf.sprintf "
|
||||
ao_basis = %s
|
||||
@ -213,7 +252,7 @@ ao_coef = %s
|
||||
ao_expo = %s
|
||||
md5 = %s
|
||||
"
|
||||
b.ao_basis
|
||||
(AO_basis_name.to_string b.ao_basis)
|
||||
(AO_number.to_string b.ao_num)
|
||||
(b.ao_prim_num |> Array.to_list |> List.map
|
||||
~f:(AO_prim_number.to_string) |> String.concat ~sep:", " )
|
||||
|
||||
@ -13,7 +13,7 @@ module Bielec_integrals : sig
|
||||
direct : bool;
|
||||
} with sexp
|
||||
;;
|
||||
val read : unit -> t
|
||||
val read : unit -> t option
|
||||
val write : t -> unit
|
||||
val to_string : t -> string
|
||||
val to_rst : t -> Rst_string.t
|
||||
@ -150,7 +150,7 @@ end = struct
|
||||
if (result.read_mo_integrals &&
|
||||
result.write_mo_integrals) then
|
||||
failwith "Read and Write MO integrals are both true.";
|
||||
result
|
||||
Some result
|
||||
;;
|
||||
|
||||
let write b =
|
||||
|
||||
@ -10,7 +10,7 @@ module Bitmasks : sig
|
||||
generators : int64 array;
|
||||
} with sexp
|
||||
;;
|
||||
val read : unit -> t
|
||||
val read : unit -> t option
|
||||
val to_string : t -> string
|
||||
end = struct
|
||||
type t =
|
||||
@ -77,11 +77,15 @@ end = struct
|
||||
;;
|
||||
|
||||
let read () =
|
||||
{ n_int = read_n_int ();
|
||||
bit_kind = read_bit_kind ();
|
||||
n_mask_gen = read_n_mask_gen ();
|
||||
generators = read_generators ();
|
||||
}
|
||||
if (Ezfio.has_mo_basis_mo_tot_num ()) then
|
||||
Some
|
||||
{ n_int = read_n_int ();
|
||||
bit_kind = read_bit_kind ();
|
||||
n_mask_gen = read_n_mask_gen ();
|
||||
generators = read_generators ();
|
||||
}
|
||||
else
|
||||
None
|
||||
;;
|
||||
|
||||
let to_string b =
|
||||
|
||||
@ -12,7 +12,7 @@ module Cis_dressed : sig
|
||||
en_2_2 : bool;
|
||||
} with sexp
|
||||
;;
|
||||
val read : unit -> t
|
||||
val read : unit -> t option
|
||||
val to_string : t -> string
|
||||
val to_rst : t -> Rst_string.t
|
||||
val of_rst : Rst_string.t -> t option
|
||||
@ -86,6 +86,7 @@ end = struct
|
||||
;;
|
||||
|
||||
let read () =
|
||||
Some
|
||||
{ n_state_cis = read_n_state_cis ();
|
||||
n_core_cis = read_n_core_cis ();
|
||||
n_act_cis = read_n_act_cis ();
|
||||
|
||||
@ -9,7 +9,7 @@ module Cisd_sc2 : sig
|
||||
do_pt2_end : bool;
|
||||
} with sexp
|
||||
;;
|
||||
val read : unit -> t
|
||||
val read : unit -> t option
|
||||
val write : t -> unit
|
||||
val to_string : t -> string
|
||||
val to_rst : t -> Rst_string.t
|
||||
@ -71,6 +71,7 @@ end = struct
|
||||
|
||||
|
||||
let read () =
|
||||
Some
|
||||
{ n_det_max_cisd_sc2 = read_n_det_max_cisd_sc2 ();
|
||||
pt2_max = read_pt2_max ();
|
||||
do_pt2_end = read_do_pt2_end ();
|
||||
|
||||
@ -19,7 +19,7 @@ module Determinants : sig
|
||||
psi_coef : Det_coef.t array;
|
||||
psi_det : Determinant.t array;
|
||||
} with sexp
|
||||
val read : unit -> t
|
||||
val read : unit -> t option
|
||||
val write : t -> unit
|
||||
val to_string : t -> string
|
||||
val to_rst : t -> Rst_string.t
|
||||
@ -311,21 +311,25 @@ end = struct
|
||||
|
||||
|
||||
let read () =
|
||||
{ n_int = read_n_int () ;
|
||||
bit_kind = read_bit_kind () ;
|
||||
mo_label = read_mo_label () ;
|
||||
n_det = read_n_det () ;
|
||||
n_states = read_n_states () ;
|
||||
n_states_diag = read_n_states_diag () ;
|
||||
n_det_max_jacobi = read_n_det_max_jacobi () ;
|
||||
threshold_generators = read_threshold_generators () ;
|
||||
threshold_selectors = read_threshold_selectors () ;
|
||||
read_wf = read_read_wf () ;
|
||||
expected_s2 = read_expected_s2 () ;
|
||||
s2_eig = read_s2_eig () ;
|
||||
psi_coef = read_psi_coef () ;
|
||||
psi_det = read_psi_det () ;
|
||||
}
|
||||
if (Ezfio.has_mo_basis_mo_tot_num ()) then
|
||||
Some
|
||||
{ n_int = read_n_int () ;
|
||||
bit_kind = read_bit_kind () ;
|
||||
mo_label = read_mo_label () ;
|
||||
n_det = read_n_det () ;
|
||||
n_states = read_n_states () ;
|
||||
n_states_diag = read_n_states_diag () ;
|
||||
n_det_max_jacobi = read_n_det_max_jacobi () ;
|
||||
threshold_generators = read_threshold_generators () ;
|
||||
threshold_selectors = read_threshold_selectors () ;
|
||||
read_wf = read_read_wf () ;
|
||||
expected_s2 = read_expected_s2 () ;
|
||||
s2_eig = read_s2_eig () ;
|
||||
psi_coef = read_psi_coef () ;
|
||||
psi_det = read_psi_det () ;
|
||||
}
|
||||
else
|
||||
None
|
||||
;;
|
||||
|
||||
let write { n_int ;
|
||||
|
||||
@ -8,7 +8,7 @@ module Electrons : sig
|
||||
elec_beta_num : Elec_beta_number.t;
|
||||
} with sexp
|
||||
;;
|
||||
val read : unit -> t
|
||||
val read : unit -> t option
|
||||
val write : t -> unit
|
||||
val read_elec_num : unit -> Elec_number.t
|
||||
val to_string : t -> string
|
||||
@ -53,9 +53,13 @@ end = struct
|
||||
|
||||
|
||||
let read () =
|
||||
{ elec_alpha_num = read_elec_alpha_num ();
|
||||
elec_beta_num = read_elec_beta_num ();
|
||||
}
|
||||
if (Ezfio.has_electrons_elec_alpha_num ()) then
|
||||
Some
|
||||
{ elec_alpha_num = read_elec_alpha_num ();
|
||||
elec_beta_num = read_elec_beta_num ();
|
||||
}
|
||||
else
|
||||
None
|
||||
;;
|
||||
|
||||
let write { elec_alpha_num ; elec_beta_num } =
|
||||
|
||||
@ -9,7 +9,7 @@ module Full_ci : sig
|
||||
do_pt2_end : bool;
|
||||
} with sexp
|
||||
;;
|
||||
val read : unit -> t
|
||||
val read : unit -> t option
|
||||
val write : t-> unit
|
||||
val to_string : t -> string
|
||||
val to_rst : t -> Rst_string.t
|
||||
@ -69,9 +69,10 @@ end = struct
|
||||
|
||||
|
||||
let read () =
|
||||
{ n_det_max_fci = read_n_det_max_fci ();
|
||||
pt2_max = read_pt2_max ();
|
||||
do_pt2_end = read_do_pt2_end ();
|
||||
Some
|
||||
{ n_det_max_fci = read_n_det_max_fci ();
|
||||
pt2_max = read_pt2_max ();
|
||||
do_pt2_end = read_do_pt2_end ();
|
||||
}
|
||||
;;
|
||||
|
||||
|
||||
@ -8,7 +8,7 @@ module Hartree_fock : sig
|
||||
thresh_scf : Threshold.t;
|
||||
} with sexp
|
||||
;;
|
||||
val read : unit -> t
|
||||
val read : unit -> t option
|
||||
val write : t -> unit
|
||||
val to_string : t -> string
|
||||
val to_rst : t -> Rst_string.t
|
||||
@ -54,6 +54,7 @@ end = struct
|
||||
|
||||
|
||||
let read () =
|
||||
Some
|
||||
{ n_it_scf_max = read_n_it_scf_max ();
|
||||
thresh_scf = read_thresh_scf ();
|
||||
}
|
||||
|
||||
@ -8,9 +8,10 @@ module Mo_basis : sig
|
||||
mo_label : MO_label.t;
|
||||
mo_occ : MO_occ.t array;
|
||||
mo_coef : (MO_coef.t array) array;
|
||||
ao_md5 : MD5.t;
|
||||
} with sexp
|
||||
;;
|
||||
val read : unit -> t
|
||||
val read : unit -> t option
|
||||
val to_string : t -> string
|
||||
val to_rst : t -> Rst_string.t
|
||||
end = struct
|
||||
@ -19,6 +20,7 @@ end = struct
|
||||
mo_label : MO_label.t;
|
||||
mo_occ : MO_occ.t array;
|
||||
mo_coef : (MO_coef.t array) array;
|
||||
ao_md5 : MD5.t;
|
||||
} with sexp
|
||||
;;
|
||||
|
||||
@ -32,6 +34,26 @@ end = struct
|
||||
|> MO_label.of_string
|
||||
;;
|
||||
|
||||
let read_ao_md5 () =
|
||||
let ao_md5 =
|
||||
match (Input_ao_basis.Ao_basis.read ()) with
|
||||
| None -> failwith "Unable to read AO basis"
|
||||
| Some result -> Input_ao_basis.Ao_basis.to_md5 result
|
||||
in
|
||||
let result =
|
||||
if not (Ezfio.has_mo_basis_ao_md5 ()) then
|
||||
begin
|
||||
MD5.to_string ao_md5
|
||||
|> Ezfio.set_mo_basis_ao_md5
|
||||
end;
|
||||
Ezfio.get_mo_basis_ao_md5 ()
|
||||
|> MD5.of_string
|
||||
in
|
||||
if (ao_md5 <> result) then
|
||||
failwith "The current MOs don't correspond to the current AOs.";
|
||||
result
|
||||
;;
|
||||
|
||||
let read_mo_tot_num () =
|
||||
Ezfio.get_mo_basis_mo_tot_num ()
|
||||
|> MO_number.of_int
|
||||
@ -68,11 +90,16 @@ end = struct
|
||||
;;
|
||||
|
||||
let read () =
|
||||
{ mo_tot_num = read_mo_tot_num ();
|
||||
mo_label = read_mo_label () ;
|
||||
mo_occ = read_mo_occ ();
|
||||
mo_coef = read_mo_coef ();
|
||||
}
|
||||
if (Ezfio.has_mo_basis_mo_tot_num ()) then
|
||||
Some
|
||||
{ mo_tot_num = read_mo_tot_num ();
|
||||
mo_label = read_mo_label () ;
|
||||
mo_occ = read_mo_occ ();
|
||||
mo_coef = read_mo_coef ();
|
||||
ao_md5 = read_ao_md5 ();
|
||||
}
|
||||
else
|
||||
None
|
||||
;;
|
||||
|
||||
let mo_coef_to_string mo_coef =
|
||||
|
||||
@ -10,7 +10,7 @@ module Nuclei : sig
|
||||
nucl_coord : Point3d.t array;
|
||||
} with sexp
|
||||
;;
|
||||
val read : unit -> t
|
||||
val read : unit -> t option
|
||||
val write : t -> unit
|
||||
val to_string : t -> string
|
||||
val to_rst : t -> Rst_string.t
|
||||
@ -111,11 +111,15 @@ end = struct
|
||||
|
||||
|
||||
let read () =
|
||||
{ nucl_num = read_nucl_num ();
|
||||
nucl_label = read_nucl_label () ;
|
||||
nucl_charge = read_nucl_charge ();
|
||||
nucl_coord = read_nucl_coord ();
|
||||
}
|
||||
if (Ezfio.has_nuclei_nucl_num ()) then
|
||||
Some
|
||||
{ nucl_num = read_nucl_num ();
|
||||
nucl_label = read_nucl_label () ;
|
||||
nucl_charge = read_nucl_charge ();
|
||||
nucl_coord = read_nucl_coord ();
|
||||
}
|
||||
else
|
||||
None
|
||||
;;
|
||||
|
||||
let write { nucl_num ;
|
||||
|
||||
@ -20,13 +20,13 @@ let to_string = function
|
||||
;;
|
||||
|
||||
let of_string s =
|
||||
match String.lowercase s with
|
||||
match String.lowercase (String.strip s) with
|
||||
| "guess" -> Guess
|
||||
| "canonical" -> Canonical
|
||||
| "natural" -> Natural
|
||||
| "localized" -> Localized
|
||||
| "orthonormalized" -> Orthonormalized
|
||||
| "none" -> None
|
||||
| _ -> failwith "MO_label should be one of:
|
||||
Guess | Orthonormalized | Canonical | Natural | Localized | None."
|
||||
| _ -> (print_endline s ; failwith "MO_label should be one of:
|
||||
Guess | Orthonormalized | Canonical | Natural | Localized | None.")
|
||||
;;
|
||||
|
||||
@ -1,5 +1,7 @@
|
||||
# Check if QPACKAGE_ROOT is defined
|
||||
|
||||
.NOPARALLEL:
|
||||
|
||||
ifndef QPACKAGE_ROOT
|
||||
$(info -------------------- Error --------------------)
|
||||
$(info QPACKAGE_ROOT undefined. Source the quantum_package.rc script)
|
||||
|
||||
72
ocaml/qp_basis_clean.ml
Normal file
72
ocaml/qp_basis_clean.ml
Normal file
@ -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
|
||||
;;
|
||||
|
||||
@ -148,7 +148,7 @@ let run ?o b c m xyz_file =
|
||||
let alt_channel = basis_channel x.Atom.element in
|
||||
Basis.read_element alt_channel i x.Atom.element
|
||||
end
|
||||
| _ -> assert false
|
||||
| x -> raise x
|
||||
)
|
||||
|> List.concat
|
||||
in
|
||||
@ -214,6 +214,12 @@ let run ?o b c m xyz_file =
|
||||
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_coef) ;
|
||||
Ezfio.set_ao_basis_ao_expo(Ezfio.ezfio_array_of_list
|
||||
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_expo) ;
|
||||
|
||||
|
||||
match Input.Ao_basis.read () with
|
||||
| None -> failwith "Error in basis"
|
||||
| Some x -> Input.Ao_basis.write x
|
||||
|
||||
;;
|
||||
|
||||
let command =
|
||||
|
||||
138
ocaml/qp_edit.ml
138
ocaml/qp_edit.ml
@ -43,73 +43,93 @@ let make_header kw =
|
||||
;;
|
||||
|
||||
let get s =
|
||||
let header = (make_header s)
|
||||
and rst = let open Input in
|
||||
match s with
|
||||
| Full_ci ->
|
||||
Full_ci.(to_rst (read ()))
|
||||
| Hartree_fock ->
|
||||
Hartree_fock.(to_rst (read ()))
|
||||
| Mo_basis ->
|
||||
Mo_basis.(to_rst (read ()))
|
||||
| Electrons ->
|
||||
Electrons.(to_rst (read ()))
|
||||
| Determinants ->
|
||||
Determinants.(to_rst (read ()))
|
||||
| Cisd_sc2 ->
|
||||
Cisd_sc2.(to_rst (read ()))
|
||||
| Nuclei ->
|
||||
Nuclei.(to_rst (read ()))
|
||||
| Ao_basis ->
|
||||
Ao_basis.(to_rst (read ()))
|
||||
| Bielec_integrals ->
|
||||
Bielec_integrals.(to_rst (read ()))
|
||||
|
||||
in header^(Rst_string.to_string rst)
|
||||
let header = (make_header s) in
|
||||
let f (read,to_rst) =
|
||||
match read () with
|
||||
| Some text -> header ^ (Rst_string.to_string (to_rst text))
|
||||
| None -> ""
|
||||
in
|
||||
let rst =
|
||||
try
|
||||
begin
|
||||
let open Input in
|
||||
match s with
|
||||
| Full_ci ->
|
||||
f Full_ci.(read, to_rst)
|
||||
| Hartree_fock ->
|
||||
f Hartree_fock.(read, to_rst)
|
||||
| Mo_basis ->
|
||||
f Mo_basis.(read, to_rst)
|
||||
| Electrons ->
|
||||
f Electrons.(read, to_rst)
|
||||
| Cisd_sc2 ->
|
||||
f Cisd_sc2.(read, to_rst)
|
||||
| Nuclei ->
|
||||
f Nuclei.(read, to_rst)
|
||||
| Ao_basis ->
|
||||
f Ao_basis.(read, to_rst)
|
||||
| Bielec_integrals ->
|
||||
f Bielec_integrals.(read, to_rst)
|
||||
| Determinants ->
|
||||
f Determinants.(read, to_rst)
|
||||
end
|
||||
with
|
||||
| Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "")
|
||||
in
|
||||
rst
|
||||
;;
|
||||
|
||||
let set str s =
|
||||
let header = (make_header s) in
|
||||
let index_begin = String.substr_index_exn ~pos:0 ~pattern:header str in
|
||||
let index_begin = index_begin + (String.length header) in
|
||||
let index_end =
|
||||
match ( String.substr_index ~pos:(index_begin+(String.length header)+1)
|
||||
~pattern:"==" str) with
|
||||
| Some i -> i
|
||||
| None -> String.length str
|
||||
in
|
||||
let l = index_end - index_begin in
|
||||
let str = String.sub ~pos:index_begin ~len:l str
|
||||
|> Rst_string.of_string
|
||||
in
|
||||
let write (of_rst,w) =
|
||||
match of_rst str with
|
||||
| Some data -> w data
|
||||
| None -> ()
|
||||
in
|
||||
let open Input in
|
||||
match s with
|
||||
| Hartree_fock -> write Hartree_fock.(of_rst, write)
|
||||
| Full_ci -> write Full_ci.(of_rst, write)
|
||||
| Electrons -> write Electrons.(of_rst, write)
|
||||
| Cisd_sc2 -> write Cisd_sc2.(of_rst, write)
|
||||
| Bielec_integrals -> write Bielec_integrals.(of_rst, write)
|
||||
| Determinants -> write Determinants.(of_rst, write)
|
||||
| Nuclei -> write Nuclei.(of_rst, write)
|
||||
| Ao_basis -> () (* TODO *)
|
||||
| Mo_basis -> () (* TODO *)
|
||||
|
||||
match String.substr_index ~pos:0 ~pattern:header str with
|
||||
| None -> ()
|
||||
| Some idx ->
|
||||
begin
|
||||
let index_begin = idx + (String.length header) in
|
||||
let index_end =
|
||||
match ( String.substr_index ~pos:(index_begin+(String.length header)+1)
|
||||
~pattern:"==" str) with
|
||||
| Some i -> i
|
||||
| None -> String.length str
|
||||
in
|
||||
let l = index_end - index_begin in
|
||||
let str = String.sub ~pos:index_begin ~len:l str
|
||||
|> Rst_string.of_string
|
||||
in
|
||||
let write (of_rst,w) s =
|
||||
try
|
||||
match of_rst str with
|
||||
| Some data -> w data
|
||||
| None -> ()
|
||||
with
|
||||
| _ -> (Printf.eprintf "Info: Read error in %s\n%!"
|
||||
(keyword_to_string s))
|
||||
in
|
||||
let open Input in
|
||||
match s with
|
||||
| Hartree_fock -> write Hartree_fock.(of_rst, write) s
|
||||
| Full_ci -> write Full_ci.(of_rst, write) s
|
||||
| Electrons -> write Electrons.(of_rst, write) s
|
||||
| Cisd_sc2 -> write Cisd_sc2.(of_rst, write) s
|
||||
| Bielec_integrals -> write Bielec_integrals.(of_rst, write) s
|
||||
| Determinants -> write Determinants.(of_rst, write) s
|
||||
| Nuclei -> write Nuclei.(of_rst, write) s
|
||||
| Ao_basis -> () (* TODO *)
|
||||
| Mo_basis -> () (* TODO *)
|
||||
end
|
||||
;;
|
||||
|
||||
|
||||
let create_temp_file ezfio_filename fields =
|
||||
let temp_filename = Filename.temp_file "qp_edit_" ".rst" in
|
||||
Out_channel.with_file temp_filename ~f:(fun out_channel ->
|
||||
(file_header ezfio_filename) :: (List.map ~f:get fields)
|
||||
|> String.concat ~sep:"\n"
|
||||
|> Out_channel.output_string out_channel
|
||||
);
|
||||
temp_filename
|
||||
begin
|
||||
Out_channel.with_file temp_filename ~f:(fun out_channel ->
|
||||
(file_header ezfio_filename) :: (List.map ~f:get fields)
|
||||
|> String.concat ~sep:"\n"
|
||||
|> Out_channel.output_string out_channel
|
||||
)
|
||||
end
|
||||
; temp_filename
|
||||
;;
|
||||
|
||||
let run ezfio_filename =
|
||||
@ -133,11 +153,13 @@ let run ezfio_filename =
|
||||
|
||||
let tasks = [
|
||||
Nuclei ;
|
||||
Ao_basis;
|
||||
Electrons ;
|
||||
Bielec_integrals ;
|
||||
Hartree_fock ;
|
||||
Cisd_sc2 ;
|
||||
Full_ci ;
|
||||
Mo_basis;
|
||||
Determinants ;
|
||||
]
|
||||
in
|
||||
|
||||
@ -51,7 +51,10 @@ let run_i ~action ezfio_filename =
|
||||
|
||||
|
||||
let compute_charge () =
|
||||
let input = Input.Electrons.read () in
|
||||
let input = match Input.Electrons.read () with
|
||||
| Some x -> x
|
||||
| None -> assert false
|
||||
in
|
||||
let nucl_charge = Ezfio.get_nuclei_nucl_charge ()
|
||||
|> Ezfio.flattened_ezfio |> Array.map ~f:(Float.to_int)
|
||||
and n_alpha = input.Input.Electrons.elec_alpha_num
|
||||
@ -63,7 +66,10 @@ let run_i ~action ezfio_filename =
|
||||
in
|
||||
|
||||
let compute_multiplicity () =
|
||||
let input = Input.Electrons.read () in
|
||||
let input = match Input.Electrons.read () with
|
||||
| Some x -> x
|
||||
| None -> assert false
|
||||
in
|
||||
let n_alpha = input.Input.Electrons.elec_alpha_num
|
||||
and n_beta = input.Input.Electrons.elec_beta_num
|
||||
in Multiplicity.of_alpha_beta n_alpha n_beta
|
||||
|
||||
@ -97,9 +97,14 @@ let input_data = "
|
||||
|
||||
* MD5 : string
|
||||
assert ((String.length x) = 32);
|
||||
assert (String.fold x ~init:true ~f:(fun accu x ->
|
||||
accu && (x < 'g')));
|
||||
|
||||
* Rst_string : string
|
||||
|
||||
* AO_basis_name : string
|
||||
assert (x <> \"\") ;
|
||||
|
||||
"
|
||||
;;
|
||||
|
||||
|
||||
@ -2,7 +2,9 @@ open Qptypes;;
|
||||
|
||||
let test_ao () =
|
||||
Ezfio.set_file "F2.ezfio" ;
|
||||
let b = Input.Ao_basis.read ()
|
||||
let b = match Input.Ao_basis.read () with
|
||||
| Some x -> x
|
||||
| None -> assert false
|
||||
in
|
||||
print_endline (Input.Ao_basis.to_string b);
|
||||
print_endline (Input.Ao_basis.to_rst b |> Rst_string.to_string);
|
||||
@ -10,7 +12,9 @@ let test_ao () =
|
||||
|
||||
let test_bielec_intergals () =
|
||||
Ezfio.set_file "F2.ezfio" ;
|
||||
let b = Input.Bielec_integrals.read ()
|
||||
let b = match Input.Bielec_integrals.read () with
|
||||
| Some x -> x
|
||||
| None -> assert false
|
||||
in
|
||||
let output = Input.Bielec_integrals.to_string b
|
||||
in
|
||||
@ -28,21 +32,27 @@ let test_bielec_intergals () =
|
||||
|
||||
let test_bitmasks () =
|
||||
Ezfio.set_file "F2.ezfio" ;
|
||||
let b = Input.Bitmasks.read ()
|
||||
let b = match Input.Bitmasks.read () with
|
||||
| Some x -> x
|
||||
| None -> assert false
|
||||
in
|
||||
print_endline (Input.Bitmasks.to_string b);
|
||||
;;
|
||||
|
||||
let test_cis () =
|
||||
Ezfio.set_file "F2.ezfio" ;
|
||||
let b = Input.Cis_dressed.read ()
|
||||
let b = match Input.Cis_dressed.read () with
|
||||
| Some x -> x
|
||||
| None -> assert false
|
||||
in
|
||||
print_endline (Input.Cis_dressed.to_string b);
|
||||
;;
|
||||
|
||||
let test_dets () =
|
||||
Ezfio.set_file "F2.ezfio" ;
|
||||
let b = Input.Determinants.read ()
|
||||
let b = match Input.Determinants.read () with
|
||||
| Some x -> x
|
||||
| None -> assert false
|
||||
in
|
||||
print_endline (Input.Determinants.to_rst b |> Rst_string.to_string ) ;
|
||||
print_endline (Input.Determinants.sexp_of_t b |> Sexplib.Sexp.to_string ) ;
|
||||
@ -59,7 +69,9 @@ let test_dets () =
|
||||
|
||||
let test_cisd_sc2 () =
|
||||
Ezfio.set_file "F2.ezfio" ;
|
||||
let b = Input.Cisd_sc2.read ()
|
||||
let b = match Input.Cisd_sc2.read () with
|
||||
| Some x -> x
|
||||
| None -> assert false
|
||||
in
|
||||
print_endline (Input.Cisd_sc2.to_string b);
|
||||
let rst = Input.Cisd_sc2.to_rst b in
|
||||
@ -76,7 +88,9 @@ let test_cisd_sc2 () =
|
||||
|
||||
let test_electrons () =
|
||||
Ezfio.set_file "F2.ezfio" ;
|
||||
let b = Input.Electrons.read ()
|
||||
let b = match Input.Electrons.read () with
|
||||
| Some x -> x
|
||||
| None -> assert false
|
||||
in
|
||||
print_endline (Input.Electrons.to_string b);
|
||||
let rst = Input.Electrons.to_rst b in
|
||||
@ -92,7 +106,9 @@ let test_electrons () =
|
||||
|
||||
let test_fci () =
|
||||
Ezfio.set_file "F2.ezfio" ;
|
||||
let b = Input.Full_ci.read ()
|
||||
let b = match Input.Full_ci.read () with
|
||||
| Some x -> x
|
||||
| None -> assert false
|
||||
in
|
||||
print_endline (Input.Full_ci.to_string b);
|
||||
let rst = Input.Full_ci.to_rst b in
|
||||
@ -109,7 +125,9 @@ let test_fci () =
|
||||
|
||||
let test_hf () =
|
||||
Ezfio.set_file "F2.ezfio" ;
|
||||
let b = Input.Hartree_fock.read ()
|
||||
let b = match Input.Hartree_fock.read () with
|
||||
| Some x -> x
|
||||
| None -> assert false
|
||||
in
|
||||
print_endline (Input.Hartree_fock.to_string b);
|
||||
let rst = Input.Hartree_fock.to_rst b in
|
||||
@ -126,14 +144,19 @@ let test_hf () =
|
||||
|
||||
let test_mo () =
|
||||
Ezfio.set_file "F2.ezfio" ;
|
||||
let b = Input.Mo_basis.read ()
|
||||
let b = match Input.Mo_basis.read () with
|
||||
| Some x -> x
|
||||
| None -> assert false
|
||||
in
|
||||
print_endline (Input.Mo_basis.to_string b);
|
||||
;;
|
||||
|
||||
let test_nucl () =
|
||||
Ezfio.set_file "F2.ezfio" ;
|
||||
let b = Input.Nuclei.read () in
|
||||
let b = match Input.Nuclei.read () with
|
||||
| Some x -> x
|
||||
| None -> assert false
|
||||
in
|
||||
let rst = Input.Nuclei.to_rst b in
|
||||
let b2 = match Input.Nuclei.of_rst rst with
|
||||
| Some x -> x
|
||||
|
||||
@ -7,5 +7,6 @@ ao_basis
|
||||
ao_prim_num_max integer = maxval(ao_basis_ao_prim_num)
|
||||
ao_coef double precision (ao_basis_ao_num,ao_basis_ao_prim_num_max)
|
||||
ao_expo double precision (ao_basis_ao_num,ao_basis_ao_prim_num_max)
|
||||
ao_md5 character*(32)
|
||||
|
||||
|
||||
|
||||
@ -397,3 +397,12 @@ END_PROVIDER
|
||||
ao_l_char_space(i) = give_ao_character_space
|
||||
enddo
|
||||
END_PROVIDER
|
||||
BEGIN_PROVIDER [ character*(32), ao_md5 ]
|
||||
BEGIN_DOC
|
||||
! MD5 key characteristic of the AO basis
|
||||
END_DOC
|
||||
implicit none
|
||||
PROVIDE ezfio_filename
|
||||
call ezfio_get_ao_basis_ao_md5(ao_md5)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -306,7 +306,7 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states_diag) ]
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (N_det) ]
|
||||
BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (psi_det_size) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Contribution of determinants to the state-averaged density
|
||||
@ -325,9 +325,143 @@ BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (N_det) ]
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted, (N_int,2,N_det) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_sorted, (N_det,N_states) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_sorted, (N_det) ]
|
||||
|
||||
|
||||
!==============================================================================!
|
||||
! !
|
||||
! Independent alpha/beta parts !
|
||||
! !
|
||||
!==============================================================================!
|
||||
|
||||
integer*8 function spin_det_search_key(det,Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Return an integer*8 corresponding to a determinant index for searching
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: det(Nint)
|
||||
integer :: i
|
||||
spin_det_search_key = det(1)
|
||||
do i=2,Nint
|
||||
spin_det_search_key = ieor(spin_det_search_key,det(i))
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha, (N_int,psi_det_size) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! List of alpha determinants of psi_det
|
||||
END_DOC
|
||||
integer :: i,k
|
||||
|
||||
do i=1,N_det
|
||||
do k=1,N_int
|
||||
psi_det_alpha(k,i) = psi_det(k,1,i)
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta, (N_int,psi_det_size) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! List of beta determinants of psi_det
|
||||
END_DOC
|
||||
integer :: i,k
|
||||
|
||||
do i=1,N_det
|
||||
do k=1,N_int
|
||||
psi_det_beta(k,i) = psi_det(k,2,i)
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha_unique, (N_int,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ integer, N_det_alpha_unique ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Unique alpha determinants
|
||||
END_DOC
|
||||
|
||||
integer :: i,k
|
||||
integer, allocatable :: iorder(:)
|
||||
integer*8, allocatable :: bit_tmp(:)
|
||||
integer*8 :: last_key
|
||||
integer*8, external :: spin_det_search_key
|
||||
|
||||
allocate ( iorder(N_det), bit_tmp(N_det))
|
||||
|
||||
do i=1,N_det
|
||||
iorder(i) = i
|
||||
bit_tmp(i) = spin_det_search_key(psi_det_alpha(1,i),N_int)
|
||||
enddo
|
||||
|
||||
call i8sort(bit_tmp,iorder,N_det)
|
||||
|
||||
N_det_alpha_unique = 0
|
||||
last_key = 0_8
|
||||
do i=1,N_det
|
||||
if (bit_tmp(i) /= last_key) then
|
||||
last_key = bit_tmp(i)
|
||||
N_det_alpha_unique += 1
|
||||
do k=1,N_int
|
||||
psi_det_alpha_unique(k,N_det_alpha_unique) = psi_det_alpha(k,iorder(i))
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
|
||||
deallocate (iorder, bit_tmp)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta_unique, (N_int,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ integer, N_det_beta_unique ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Unique beta determinants
|
||||
END_DOC
|
||||
|
||||
integer :: i,k
|
||||
integer, allocatable :: iorder(:)
|
||||
integer*8, allocatable :: bit_tmp(:)
|
||||
integer*8 :: last_key
|
||||
integer*8, external :: spin_det_search_key
|
||||
|
||||
allocate ( iorder(N_det), bit_tmp(N_det))
|
||||
|
||||
do i=1,N_det
|
||||
iorder(i) = i
|
||||
bit_tmp(i) = spin_det_search_key(psi_det_beta(1,i),N_int)
|
||||
enddo
|
||||
|
||||
call i8sort(bit_tmp,iorder,N_det)
|
||||
|
||||
N_det_beta_unique = 0
|
||||
last_key = 0_8
|
||||
do i=1,N_det
|
||||
if (bit_tmp(i) /= last_key) then
|
||||
last_key = bit_tmp(i)
|
||||
N_det_beta_unique += 1
|
||||
do k=1,N_int
|
||||
psi_det_beta_unique(k,N_det_beta_unique) = psi_det_beta(k,iorder(i))
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
|
||||
deallocate (iorder, bit_tmp)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
!==============================================================================!
|
||||
! !
|
||||
! Sorting providers !
|
||||
! !
|
||||
!==============================================================================!
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_sorted, (psi_det_size,N_states) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_sorted, (psi_det_size) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||
@ -356,13 +490,14 @@ END_PROVIDER
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit, (N_int,2,N_det) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (N_det,N_states) ]
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (psi_det_size,N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Determinants on which we apply <i|H|psi> for perturbation.
|
||||
!o They are sorted by determinants interpreted as integers. Useful
|
||||
! to accelerate the search of a determinant
|
||||
! They are sorted by determinants interpreted as integers. Useful
|
||||
! to accelerate the search of a random determinant in the wave
|
||||
! function.
|
||||
END_DOC
|
||||
integer :: i,j,k
|
||||
integer, allocatable :: iorder(:)
|
||||
@ -393,6 +528,245 @@ END_PROVIDER
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine int_of_3_highest_electrons( det_in, res, Nint )
|
||||
implicit none
|
||||
use bitmasks
|
||||
integer,intent(in) :: Nint
|
||||
integer(bit_kind) :: det_in(Nint)
|
||||
integer*8 :: res
|
||||
BEGIN_DOC
|
||||
! Returns an integer*8 as :
|
||||
!
|
||||
! |_<--- 21 bits ---><--- 21 bits ---><--- 21 bits --->|
|
||||
!
|
||||
! |0<--- i1 ---><--- i2 ---><--- i3 --->|
|
||||
!
|
||||
! It encodes the value of the indices of the 3 highest MOs
|
||||
! in descending order
|
||||
!
|
||||
END_DOC
|
||||
integer :: i, k, icount
|
||||
integer(bit_kind) :: ix
|
||||
res = 0_8
|
||||
icount = 3
|
||||
do k=Nint,1,-1
|
||||
ix = det_in(k)
|
||||
do while (ix /= 0_bit_kind)
|
||||
i = bit_kind_size-1-leadz(ix)
|
||||
ix = ibclr(ix,i)
|
||||
res = ior(ishft(res, 21), i+ishft(k-1,bit_kind_shift))
|
||||
icount -= 1
|
||||
if (icount == 0) then
|
||||
return
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine filter_3_highest_electrons( det_in, det_out, Nint )
|
||||
implicit none
|
||||
use bitmasks
|
||||
integer,intent(in) :: Nint
|
||||
integer(bit_kind) :: det_in(Nint), det_out(Nint)
|
||||
BEGIN_DOC
|
||||
! Returns a determinant with only the 3 highest electrons
|
||||
END_DOC
|
||||
integer :: i, k, icount
|
||||
integer(bit_kind) :: ix
|
||||
det_out = 0_8
|
||||
icount = 3
|
||||
do k=Nint,1,-1
|
||||
ix = det_in(k)
|
||||
do while (ix /= 0_bit_kind)
|
||||
i = bit_kind_size-1-leadz(ix)
|
||||
ix = ibclr(ix,i)
|
||||
det_out(k) = ibset(det_out(k),i)
|
||||
icount -= 1
|
||||
if (icount == 0) then
|
||||
return
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_ab, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_ab, (N_det,N_states) ]
|
||||
&BEGIN_PROVIDER [ integer, psi_det_sorted_next_ab, (2,psi_det_size) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Determinants on which we apply <i|H|j>.
|
||||
! They are sorted by the 3 highest electrons in the alpha part,
|
||||
! then by the 3 highest electrons in the beta part to accelerate
|
||||
! the research of connected determinants.
|
||||
END_DOC
|
||||
|
||||
call sort_dets_by_3_highest_electrons( &
|
||||
psi_det, &
|
||||
psi_coef, &
|
||||
psi_det_sorted_ab, &
|
||||
psi_coef_sorted_ab, &
|
||||
psi_det_sorted_next_ab, &
|
||||
N_det, N_states, N_int, &
|
||||
psi_det_size )
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
subroutine sort_dets_by_3_highest_electrons(det_in,coef_in,det_out,coef_out, &
|
||||
det_next, Ndet, Nstates, Nint, LDA)
|
||||
implicit none
|
||||
integer, intent(in) :: Ndet, Nstates, Nint, LDA
|
||||
integer(bit_kind), intent(in) :: det_in (Nint,2,Ndet)
|
||||
integer(bit_kind), intent(out) :: det_out (Nint,2,Ndet)
|
||||
integer, intent(out) :: det_next (2,Ndet)
|
||||
double precision, intent(in) :: coef_in (LDA,Nstates)
|
||||
double precision, intent(out) :: coef_out (LDA,Nstates)
|
||||
BEGIN_DOC
|
||||
! Determinants on which we apply <i|H|j>.
|
||||
! They are sorted by the 3 highest electrons in the alpha part,
|
||||
! then by the 3 highest electrons in the beta part to accelerate
|
||||
! the research of connected determinants.
|
||||
END_DOC
|
||||
integer :: i,j,k
|
||||
integer, allocatable :: iorder(:)
|
||||
integer*8, allocatable :: bit_tmp(:)
|
||||
integer*8, external :: det_search_key
|
||||
|
||||
allocate ( iorder(Ndet), bit_tmp(Ndet) )
|
||||
|
||||
! Sort alpha dets
|
||||
! ---------------
|
||||
|
||||
integer(bit_kind) :: det_tmp(Nint)
|
||||
|
||||
do i=1,Ndet
|
||||
iorder(i) = i
|
||||
call int_of_3_highest_electrons(psi_det(1,1,i),bit_tmp(i),N_int)
|
||||
enddo
|
||||
call i8sort(bit_tmp,iorder,Ndet)
|
||||
!DIR$ IVDEP
|
||||
do i=1,Ndet
|
||||
do j=1,N_int
|
||||
det_out(j,1,i) = psi_det(j,1,iorder(i))
|
||||
det_out(j,2,i) = psi_det(j,2,iorder(i))
|
||||
enddo
|
||||
do k=1,Nstates
|
||||
coef_out(i,k) = psi_coef(iorder(i),k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Find next alpha
|
||||
! ---------------
|
||||
|
||||
integer :: next
|
||||
|
||||
next = Ndet+1
|
||||
det_next(1,Ndet) = next
|
||||
do i=Ndet-1,1,-1
|
||||
if (bit_tmp(i) /= bit_tmp(i+1)) then
|
||||
next = i+1
|
||||
endif
|
||||
det_next(1,i) = next
|
||||
enddo
|
||||
|
||||
! Sort beta dets
|
||||
! --------------
|
||||
|
||||
integer :: istart, iend
|
||||
integer(bit_kind), allocatable :: det_sorted_temp (:,:)
|
||||
|
||||
allocate ( det_sorted_temp (N_int,Ndet) )
|
||||
do i=1,Ndet
|
||||
do j=1,N_int
|
||||
det_sorted_temp(j,i) = det_out(j,2,i)
|
||||
enddo
|
||||
iorder(i) = i
|
||||
call int_of_3_highest_electrons(det_sorted_temp(1,i),bit_tmp(i),N_int)
|
||||
enddo
|
||||
|
||||
istart=1
|
||||
do while ( istart<Ndet )
|
||||
|
||||
iend = det_next(1,istart)
|
||||
call i8sort(bit_tmp(istart),iorder(istart),iend-istart)
|
||||
!DIR$ IVDEP
|
||||
do i=istart,iend-1
|
||||
do j=1,N_int
|
||||
det_out(j,2,i) = det_sorted_temp(j,iorder(i))
|
||||
enddo
|
||||
do k=1,Nstates
|
||||
coef_out(i,k) = psi_coef(iorder(i),k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
next = iend
|
||||
det_next(2,iend-1) = next
|
||||
do i=iend-2,1,-1
|
||||
if (bit_tmp(i) /= bit_tmp(i+1)) then
|
||||
next = i+1
|
||||
endif
|
||||
det_next(2,i) = next
|
||||
enddo
|
||||
|
||||
istart = iend
|
||||
enddo
|
||||
|
||||
deallocate(iorder, bit_tmp, det_sorted_temp)
|
||||
|
||||
end
|
||||
|
||||
!==============================================================================!
|
||||
! !
|
||||
! Read/write routines !
|
||||
! !
|
||||
!==============================================================================!
|
||||
|
||||
subroutine read_dets(det,Nint,Ndet)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Reads the determinants from the EZFIO file
|
||||
END_DOC
|
||||
|
||||
integer, intent(in) :: Nint,Ndet
|
||||
integer(bit_kind), intent(out) :: det(Nint,2,Ndet)
|
||||
integer*8, allocatable :: psi_det_read(:,:,:)
|
||||
double precision, allocatable :: psi_coef_read(:,:)
|
||||
integer*8 :: det_8(100)
|
||||
integer(bit_kind) :: det_bk((100*8)/bit_kind)
|
||||
integer :: N_int2
|
||||
integer :: i,k
|
||||
equivalence (det_8, det_bk)
|
||||
|
||||
call ezfio_get_determinants_N_int(N_int2)
|
||||
ASSERT (N_int2 == Nint)
|
||||
call ezfio_get_determinants_bit_kind(k)
|
||||
ASSERT (k == bit_kind)
|
||||
|
||||
N_int2 = (Nint*bit_kind)/8
|
||||
allocate (psi_det_read(N_int2,2,Ndet))
|
||||
call ezfio_get_determinants_psi_det (psi_det_read)
|
||||
! print*,'N_int2 = ',N_int2,N_int
|
||||
! print*,'k',k,bit_kind
|
||||
! print*,'psi_det_read = ',Ndet
|
||||
do i=1,Ndet
|
||||
do k=1,N_int2
|
||||
det_8(k) = psi_det_read(k,1,i)
|
||||
enddo
|
||||
do k=1,Nint
|
||||
det(k,1,i) = det_bk(k)
|
||||
enddo
|
||||
do k=1,N_int2
|
||||
det_8(k) = psi_det_read(k,2,i)
|
||||
enddo
|
||||
do k=1,Nint
|
||||
det(k,2,i) = det_bk(k)
|
||||
enddo
|
||||
enddo
|
||||
deallocate(psi_det_read)
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine save_wavefunction
|
||||
implicit none
|
||||
use bitmasks
|
||||
@ -475,3 +849,6 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,psicoef)
|
||||
call stop_progress
|
||||
deallocate (psi_coef_save)
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
@ -98,19 +98,79 @@ subroutine filter_connected(key1,key2,Nint,sze,idx)
|
||||
end
|
||||
|
||||
|
||||
subroutine filter_connected_sorted_ab(key1,key2,next,Nint,sze,idx)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Filters out the determinants that are not connected by H
|
||||
! returns the array idx which contains the index of the
|
||||
! determinants in the array key1 that interact
|
||||
! via the H operator with key2.
|
||||
! idx(0) is the number of determinants that interact with key1
|
||||
!
|
||||
! Determinants are taken from the psi_det_sorted_ab array
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint, sze
|
||||
integer, intent(in) :: next(2,N_det)
|
||||
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
|
||||
integer(bit_kind), intent(in) :: key2(Nint,2)
|
||||
integer, intent(out) :: idx(0:sze)
|
||||
|
||||
integer :: i,j,l
|
||||
integer :: degree_x2
|
||||
integer(bit_kind) :: det3_1(Nint,2), det3_2(Nint,2)
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (sze >= 0)
|
||||
|
||||
l=1
|
||||
|
||||
call filter_3_highest_electrons( key2(1,1), det3_2(1,1), Nint)
|
||||
if (Nint==1) then
|
||||
|
||||
i = 1
|
||||
do while ( i<= sze )
|
||||
call filter_3_highest_electrons( key1(1,1,i), det3_1(1,1), Nint)
|
||||
degree_x2 = popcnt( xor( det3_1(1,1), det3_2(1,1)))
|
||||
if (degree_x2 > 4) then
|
||||
i = next(1,i)
|
||||
cycle
|
||||
else
|
||||
degree_x2 = popcnt( xor( key1(1,1,i), key2(1,1)) )
|
||||
if (degree_x2 <= 4) then
|
||||
degree_x2 += popcnt( xor( key1(1,2,i), key2(1,2)) )
|
||||
if (degree_x2 <= 4) then
|
||||
idx(l) = i
|
||||
l += 1
|
||||
endif
|
||||
endif
|
||||
i += 1
|
||||
endif
|
||||
enddo
|
||||
|
||||
else
|
||||
|
||||
print *, 'Not implemented', irp_here
|
||||
stop 1
|
||||
|
||||
endif
|
||||
idx(0) = l-1
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
subroutine filter_connected_davidson(key1,key2,Nint,sze,idx)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Filters out the determinants that are not connected by H
|
||||
!
|
||||
! returns the array idx which contains the index of the
|
||||
!
|
||||
! determinants in the array key1 that interact
|
||||
!
|
||||
! via the H operator with key2.
|
||||
!
|
||||
! idx(0) is the number of determinants that interact with key1
|
||||
! key1 should come from psi_det_sorted_ab.
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint, sze
|
||||
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
|
||||
|
||||
@ -1,3 +1,4 @@
|
||||
use bitmasks
|
||||
subroutine det_to_occ_pattern(d,o,Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
@ -138,3 +139,112 @@ recursive subroutine rec_occ_pattern_to_dets(list_todo,nt,list_a,na,d,nd,sze,am
|
||||
|
||||
end
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_occ_pattern, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ integer, N_occ_pattern ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! array of the occ_pattern present in the wf
|
||||
! psi_occ_pattern(:,1,j) = jth occ_pattern of the wave function : represent all the single occupation
|
||||
! psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupation
|
||||
END_DOC
|
||||
integer :: i,j,k
|
||||
|
||||
! create
|
||||
do i = 1, N_det
|
||||
do k = 1, N_int
|
||||
psi_occ_pattern(k,1,i) = ieor(psi_det(k,1,i),psi_det(k,2,i))
|
||||
psi_occ_pattern(k,2,i) = iand(psi_det(k,1,i),psi_det(k,2,i))
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Sort
|
||||
integer, allocatable :: iorder(:)
|
||||
integer*8, allocatable :: bit_tmp(:)
|
||||
integer*8, external :: occ_pattern_search_key
|
||||
integer(bit_kind), allocatable :: tmp_array(:,:,:)
|
||||
logical,allocatable :: duplicate(:)
|
||||
|
||||
|
||||
allocate ( iorder(N_det), duplicate(N_det), bit_tmp(N_det), tmp_array(N_int,2,psi_det_size) )
|
||||
|
||||
do i=1,N_det
|
||||
iorder(i) = i
|
||||
!$DIR FORCEINLINE
|
||||
bit_tmp(i) = occ_pattern_search_key(psi_occ_pattern(1,1,i),N_int)
|
||||
enddo
|
||||
call i8sort(bit_tmp,iorder,N_det)
|
||||
!DIR$ IVDEP
|
||||
do i=1,N_det
|
||||
do k=1,N_int
|
||||
tmp_array(k,1,i) = psi_occ_pattern(k,1,iorder(i))
|
||||
tmp_array(k,2,i) = psi_occ_pattern(k,2,iorder(i))
|
||||
enddo
|
||||
duplicate(i) = .False.
|
||||
enddo
|
||||
|
||||
i=1
|
||||
integer (bit_kind) :: occ_pattern_tmp
|
||||
do i=1,N_det
|
||||
duplicate(i) = .False.
|
||||
enddo
|
||||
|
||||
do i=1,N_det-1
|
||||
if (duplicate(i)) then
|
||||
cycle
|
||||
endif
|
||||
j = i+1
|
||||
do while (bit_tmp(j)==bit_tmp(i))
|
||||
if (duplicate(j)) then
|
||||
j+=1
|
||||
cycle
|
||||
endif
|
||||
duplicate(j) = .True.
|
||||
do k=1,N_int
|
||||
if ( (tmp_array(k,1,i) /= tmp_array(k,1,j)) &
|
||||
.or. (tmp_array(k,2,i) /= tmp_array(k,2,j)) ) then
|
||||
duplicate(j) = .False.
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
j+=1
|
||||
if (j>N_det) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
N_occ_pattern=0
|
||||
do i=1,N_det
|
||||
if (duplicate(i)) then
|
||||
cycle
|
||||
endif
|
||||
N_occ_pattern += 1
|
||||
do k=1,N_int
|
||||
psi_occ_pattern(k,1,N_occ_pattern) = tmp_array(k,1,i)
|
||||
psi_occ_pattern(k,2,N_occ_pattern) = tmp_array(k,2,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate(iorder,duplicate,bit_tmp,tmp_array)
|
||||
! !TODO DEBUG
|
||||
! integer :: s
|
||||
! do i=1,N_occ_pattern
|
||||
! do j=i+1,N_occ_pattern
|
||||
! s = 0
|
||||
! do k=1,N_int
|
||||
! if((psi_occ_pattern(k,1,j) /= psi_occ_pattern(k,1,i)).or. &
|
||||
! (psi_occ_pattern(k,2,j) /= psi_occ_pattern(k,2,i))) then
|
||||
! s=1
|
||||
! exit
|
||||
! endif
|
||||
! enddo
|
||||
! if ( s == 0 ) then
|
||||
! print *, 'Error : occ ', j, 'already in wf'
|
||||
! call debug_det(psi_occ_pattern(1,1,j),N_int)
|
||||
! stop
|
||||
! endif
|
||||
! enddo
|
||||
! enddo
|
||||
! !TODO DEBUG
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -1 +1,2 @@
|
||||
AOs BiInts Bitmask Dets Electrons Ezfio_files Generators_full Hartree_Fock MonoInts MOs Nuclei Output Selectors_full Utils Perturbation
|
||||
AOs BiInts Bitmask Dets Electrons Ezfio_files Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Selectors_full Utils
|
||||
|
||||
|
||||
@ -1,4 +1,6 @@
|
||||
full_ci
|
||||
n_det_max_fci integer
|
||||
pt2_max double precision
|
||||
do_pt2_end logical
|
||||
n_det_max_fci integer
|
||||
pt2_max double precision
|
||||
do_pt2_end logical
|
||||
energy double precision
|
||||
energy_pt2 double precision
|
||||
|
||||
@ -49,6 +49,7 @@ program full_ci
|
||||
print *, 'E = ', CI_energy
|
||||
print *, 'E+PT2 = ', CI_energy+pt2
|
||||
print *, '-----'
|
||||
call ezfio_set_full_ci_energy(CI_energy)
|
||||
if (abort_all) then
|
||||
exit
|
||||
endif
|
||||
@ -70,6 +71,7 @@ program full_ci
|
||||
print *, 'E = ', CI_energy
|
||||
print *, 'E+PT2 = ', CI_energy+pt2
|
||||
print *, '-----'
|
||||
call ezfio_set_full_ci_energy_pt2(CI_energy+pt2)
|
||||
endif
|
||||
deallocate(pt2,norm_pert)
|
||||
end
|
||||
|
||||
@ -1 +1 @@
|
||||
AOs BiInts Bitmask Electrons Ezfio_files MonoInts MOs Nuclei Output Utils
|
||||
AOs BiInts Bitmask Electrons Ezfio_files MonoInts MOGuess MOs Nuclei Output Utils
|
||||
|
||||
@ -1,19 +1,40 @@
|
||||
|
||||
program scf
|
||||
call create_guess
|
||||
call orthonormalize_mos
|
||||
call run
|
||||
end
|
||||
|
||||
subroutine create_guess
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Create an H_core guess if no MOs are present in the EZFIO directory
|
||||
END_DOC
|
||||
logical :: exists
|
||||
PROVIDE ezfio_filename
|
||||
call ezfio_has_mo_basis_mo_coef(exists)
|
||||
if (.not.exists) then
|
||||
mo_coef = ao_ortho_lowdin_coef
|
||||
mo_label = 'Guess'
|
||||
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label)
|
||||
SOFT_TOUCH mo_coef mo_label
|
||||
endif
|
||||
end
|
||||
|
||||
|
||||
subroutine run
|
||||
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Run SCF calculation
|
||||
END_DOC
|
||||
double precision :: SCF_energy_before,SCF_energy_after,diag_H_mat_elem,get_mo_bielec_integral
|
||||
double precision :: E0
|
||||
integer :: i_it, i, j, k
|
||||
|
||||
E0 = HF_energy
|
||||
|
||||
|
||||
thresh_SCF = 1.d-10
|
||||
call damping_SCF
|
||||
mo_label = "Canonical"
|
||||
|
||||
@ -119,5 +119,7 @@ subroutine damping_SCF
|
||||
call write_double(output_hartree_fock, HF_energy, 'Hartree-Fock energy')
|
||||
call write_time(output_hartree_fock)
|
||||
|
||||
call ezfio_set_hartree_fock_energy(HF_energy)
|
||||
|
||||
deallocate(D_alpha,D_beta,F_new,D_new_alpha,D_new_beta,delta_alpha,delta_beta)
|
||||
end
|
||||
|
||||
@ -26,23 +26,33 @@
|
||||
|
||||
lwork = -1
|
||||
liwork = -1
|
||||
|
||||
call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
|
||||
diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
|
||||
! call dsygv(1, 'v', 'u',ao_num,F,size(F,1),S,size(S,1),&
|
||||
! diagonal_Fock_matrix_mo, work, lwork, info)
|
||||
|
||||
|
||||
|
||||
if (info /= 0) then
|
||||
print *, irp_here//' failed'
|
||||
print *, irp_here//' failed : ', info
|
||||
stop 1
|
||||
endif
|
||||
lwork = int(work(1))
|
||||
liwork = iwork(1)
|
||||
deallocate(work,iwork)
|
||||
allocate(work(lwork), iwork(liwork) )
|
||||
! deallocate(work)
|
||||
! allocate(work(lwork))
|
||||
|
||||
call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
|
||||
diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
|
||||
|
||||
! call dsygv(1, 'v', 'u',ao_num,F,size(F,1),S,size(S,1),&
|
||||
! diagonal_Fock_matrix_mo, work, lwork, info)
|
||||
|
||||
if (info /= 0) then
|
||||
print *, irp_here//' failed'
|
||||
print *, irp_here//' failed : ', info
|
||||
stop 1
|
||||
endif
|
||||
do j=1,mo_tot_num
|
||||
|
||||
@ -1,4 +1,5 @@
|
||||
hartree_fock
|
||||
thresh_scf double precision
|
||||
n_it_scf_max integer
|
||||
energy double precision
|
||||
|
||||
|
||||
@ -5,7 +5,7 @@ program H_CORE_guess
|
||||
TOUCH mo_coef
|
||||
label = "Guess"
|
||||
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),label)
|
||||
print *, 'save mos'
|
||||
call save_mos
|
||||
|
||||
|
||||
end
|
||||
|
||||
@ -3,4 +3,5 @@ mo_basis
|
||||
mo_coef double precision (ao_basis_ao_num,mo_basis_mo_tot_num)
|
||||
mo_label character*(64)
|
||||
mo_occ double precision (mo_basis_mo_tot_num)
|
||||
ao_md5 character*(32)
|
||||
|
||||
|
||||
@ -39,14 +39,7 @@ END_PROVIDER
|
||||
logical :: exists
|
||||
PROVIDE ezfio_filename
|
||||
|
||||
!Label
|
||||
call ezfio_has_mo_basis_mo_label(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_mo_basis_mo_label(mo_label)
|
||||
else
|
||||
mo_label = 'no_label'
|
||||
endif
|
||||
|
||||
|
||||
! Coefs
|
||||
call ezfio_has_mo_basis_mo_coef(exists)
|
||||
if (exists) then
|
||||
@ -62,8 +55,15 @@ END_PROVIDER
|
||||
enddo
|
||||
enddo
|
||||
deallocate(buffer)
|
||||
call ezfio_has_mo_basis_mo_label(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_mo_basis_mo_label(mo_label)
|
||||
else
|
||||
mo_label = 'no_label'
|
||||
endif
|
||||
else
|
||||
mo_coef = 0.d0
|
||||
! Orthonormalized AO basis
|
||||
mo_coef = 0.
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -7,6 +7,7 @@ subroutine save_mos
|
||||
|
||||
call ezfio_set_mo_basis_mo_tot_num(mo_tot_num)
|
||||
call ezfio_set_mo_basis_mo_label(mo_label)
|
||||
call ezfio_set_mo_basis_ao_md5(ao_md5)
|
||||
allocate ( buffer(ao_num,mo_tot_num) )
|
||||
buffer = 0.d0
|
||||
do j = 1, mo_tot_num
|
||||
|
||||
@ -1 +1,2 @@
|
||||
AOs BiInts Bitmask CASSD DDCI Dets Electrons Ezfio_files Generators_CAS Hartree_Fock MonoInts MOs Nuclei Output Perturbation Selectors_full Utils Good_states Molden Primitive_basis Loc_MOs
|
||||
AOs BiInts Bitmask CASSD DDCI Dets Electrons Ezfio_files Generators_CAS Hartree_Fock Loc_MOs MOGuess Molden MonoInts MOs Nuclei Output Perturbation Primitive_basis Selectors_full Utils
|
||||
|
||||
|
||||
@ -60,3 +60,101 @@ END_PROVIDER
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_selectors_ab, (N_int,2,psi_selectors_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_selectors_coef_ab, (psi_selectors_size,N_states) ]
|
||||
&BEGIN_PROVIDER [ integer, psi_selectors_next_ab, (2,psi_selectors_size) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Determinants on which we apply <i|H|j>.
|
||||
! They are sorted by the 3 highest electrons in the alpha part,
|
||||
! then by the 3 highest electrons in the beta part to accelerate
|
||||
! the research of connected determinants.
|
||||
END_DOC
|
||||
integer :: i,j,k
|
||||
integer, allocatable :: iorder(:)
|
||||
integer*8, allocatable :: bit_tmp(:)
|
||||
integer*8, external :: det_search_key
|
||||
|
||||
allocate ( iorder(N_det_selectors), bit_tmp(N_det_selectors) )
|
||||
|
||||
! Sort alpha dets
|
||||
! ---------------
|
||||
|
||||
integer(bit_kind) :: det_tmp(N_int)
|
||||
|
||||
do i=1,N_det_selectors
|
||||
iorder(i) = i
|
||||
call int_of_3_highest_electrons(psi_selectors(1,1,i),bit_tmp(i),N_int)
|
||||
enddo
|
||||
call i8sort(bit_tmp,iorder,N_det_selectors)
|
||||
!DIR$ IVDEP
|
||||
do i=1,N_det_selectors
|
||||
do j=1,N_int
|
||||
psi_selectors_ab(j,1,i) = psi_selectors(j,1,iorder(i))
|
||||
psi_selectors_ab(j,2,i) = psi_selectors(j,2,iorder(i))
|
||||
enddo
|
||||
do k=1,N_states
|
||||
psi_coef_sorted_ab(i,k) = psi_selectors_coef(iorder(i),k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Find next alpha
|
||||
! ---------------
|
||||
|
||||
integer :: next
|
||||
|
||||
next = N_det_selectors+1
|
||||
psi_selectors_next_ab(1,N_det_selectors) = next
|
||||
do i=N_det_selectors-1,1,-1
|
||||
if (bit_tmp(i) /= bit_tmp(i+1)) then
|
||||
next = i+1
|
||||
endif
|
||||
psi_selectors_next_ab(1,i) = next
|
||||
enddo
|
||||
|
||||
! Sort beta dets
|
||||
! --------------
|
||||
|
||||
integer :: istart, iend
|
||||
integer(bit_kind), allocatable :: psi_selectors_ab_temp (:,:)
|
||||
|
||||
allocate ( psi_selectors_ab_temp (N_int,N_det_selectors) )
|
||||
do i=1,N_det_selectors
|
||||
do j=1,N_int
|
||||
psi_selectors_ab_temp(j,i) = psi_selectors_ab(j,2,i)
|
||||
enddo
|
||||
iorder(i) = i
|
||||
call int_of_3_highest_electrons(psi_selectors_ab_temp(1,i),bit_tmp(i),N_int)
|
||||
enddo
|
||||
|
||||
istart=1
|
||||
do while ( istart<N_det_selectors )
|
||||
|
||||
iend = psi_selectors_next_ab(1,istart)
|
||||
call i8sort(bit_tmp(istart),iorder(istart),iend-istart)
|
||||
!DIR$ IVDEP
|
||||
do i=istart,iend-1
|
||||
do j=1,N_int
|
||||
psi_selectors_ab(j,2,i) = psi_selectors_ab_temp(j,iorder(i))
|
||||
enddo
|
||||
do k=1,N_states
|
||||
psi_coef_sorted_ab(i,k) = psi_coef(iorder(i),k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
next = iend
|
||||
psi_selectors_next_ab(2,iend-1) = next
|
||||
do i=iend-2,1,-1
|
||||
if (bit_tmp(i) /= bit_tmp(i+1)) then
|
||||
next = i+1
|
||||
endif
|
||||
psi_selectors_next_ab(2,i) = next
|
||||
enddo
|
||||
|
||||
istart = iend
|
||||
enddo
|
||||
|
||||
deallocate(iorder, bit_tmp, psi_selectors_ab_temp)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
Loading…
Reference in New Issue
Block a user