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Merge branch 'master' of github.com:LCPQ/quantum_package

Browse Source 
Conflicts:
	src/AOs/aos.irp.f
	src/Dets/determinants.irp.f
	src/NEEDED_MODULES
This commit is contained in:
Manu 2015-01-07 18:05:09 +01:00
commit 7f6e33b9be
57 changed files with 64138 additions and 61497 deletions
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10
Makefile
View File

@ -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

642
data/basis/3-21++g
View File

@ -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

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@ -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

2
ocaml/Gto.ml
View File

@ -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) )

91
ocaml/Input_ao_basis.ml
View File

@ -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:", " )

4
ocaml/Input_bi_integrals.ml
View File

@ -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 =

16
ocaml/Input_bitmasks.ml
View File

@ -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 =

3
ocaml/Input_cis.ml
View File

@ -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 ();

3
ocaml/Input_cisd_sc2.ml
View File

@ -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 ();

36
ocaml/Input_determinants.ml
View File

@ -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 ;

12
ocaml/Input_electrons.ml
View File

@ -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
ocaml/Input_full_ci.ml
View File

@ -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 ();
}
;;

3
ocaml/Input_hartree_fock.ml
View File

@ -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 ();
}

39
ocaml/Input_mo_basis.ml
View File

@ -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 =

16
ocaml/Input_nuclei.ml
View File

@ -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 ;

6
ocaml/MO_label.ml
View File

@ -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.")
;;

2
ocaml/Makefile
View File

@ -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
View 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
;;

8
ocaml/qp_create_ezfio_from_xyz.ml
View File

@ -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
View File

@ -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

10
ocaml/qp_print.ml
View File

@ -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

5
ocaml/qptypes_generator.ml
View File

@ -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 <> \"\") ;
"
;;

45
ocaml/test_input.ml
View File

@ -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

1
src/AOs/aos.ezfio_config
View File

@ -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)

9
src/AOs/aos.irp.f
View File

@ -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

393
src/Dets/determinants.irp.f
View File

@ -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

66
src/Dets/filter_connected.irp.f
View File

@ -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)

110
src/Dets/occ_pattern.irp.f
View File

@ -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

3
src/Full_CI/NEEDED_MODULES
View File

@ -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

8
src/Full_CI/full_ci.ezfio_config
View File

@ -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

2
src/Full_CI/full_ci.irp.f
View File

@ -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

2
src/Hartree_Fock/NEEDED_MODULES
View File

@ -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

23
src/Hartree_Fock/SCF.irp.f
View File

@ -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"

2
src/Hartree_Fock/damping_SCF.irp.f
View File

@ -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

14
src/Hartree_Fock/diagonalize_fock.irp.f
View File

@ -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
src/Hartree_Fock/hartree_fock.ezfio_config
View File

@ -1,4 +1,5 @@
hartree_fock
thresh_scf double precision
n_it_scf_max integer
energy double precision

2
src/MOGuess/H_CORE_guess.irp.f
View File

@ -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

1
src/MOs/mos.ezfio_config
View File

@ -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)

18
src/MOs/mos.irp.f
View File

@ -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

1
src/MOs/utils.irp.f
View File

@ -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

3
src/NEEDED_MODULES
View File

@ -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

98
src/Selectors_full/selectors.irp.f
View File

@ -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