mirror of
https://github.com/LCPQ/quantum_package
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Merge pull request #125 from TApplencourt/master
Split pseudo and all electron basis set
This commit is contained in:
Anthony Scemama
commit
8d7de4d78f
28245
data/BFD-Orbital.dump
Normal file
28245
data/BFD-Orbital.dump
Normal file
File diff suppressed because it is too large
Load Diff
895
data/BFD-Pseudo.dump
Normal file
895
data/BFD-Pseudo.dump
Normal file
|
|
@ -0,0 +1,895 @@
|
|||
PRAGMA foreign_keys=OFF;
|
||||
BEGIN TRANSACTION;
|
||||
CREATE TABLE basis_tab(
|
||||
basis_id INTEGER PRIMARY KEY AUTOINCREMENT,
|
||||
name text,
|
||||
description text,
|
||||
UNIQUE(name)
|
||||
);
|
||||
INSERT INTO "basis_tab" VALUES(1,'BFD-Pseudo','http://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-126-315722/epaps_material.html');
|
||||
CREATE TABLE data_tab(
|
||||
basis_id INTEGER,
|
||||
elt TEXT,
|
||||
data TEXT,
|
||||
FOREIGN KEY(basis_id)
|
||||
REFERENCES basis_tab(basis_id)
|
||||
);
|
||||
INSERT INTO "data_tab" VALUES(1,'H','Element Symbol: H
|
||||
Number of replaced protons: 0
|
||||
Number of projectors: 0
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
1.00000000 -1 4.47692410
|
||||
4.47692410 1 2.97636451
|
||||
-4.32112340 0 3.01841596
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.');
|
||||
INSERT INTO "data_tab" VALUES(1,'He','Element Symbol: He
|
||||
Number of replaced protons: 0
|
||||
Number of projectors: 0
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
2.00000000 -1 9.84368811
|
||||
19.68737622 1 10.94516233
|
||||
-17.20570338 0 12.03715264
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.');
|
||||
INSERT INTO "data_tab" VALUES(1,'Li','Element Symbol: Li
|
||||
Number of replaced protons: 2
|
||||
Number of projectors: 1
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
1.00000000 -1 5.41040609
|
||||
5.41040609 1 2.70520138
|
||||
-4.60151975 0 2.07005488
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
7.09172172 0 1.34319829 |0><0|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Be','Element Symbol: Be
|
||||
Number of replaced protons: 2
|
||||
Number of projectors: 1
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
2.00000000 -1 4.58686001
|
||||
9.17372003 1 2.29371778
|
||||
-8.12599146 0 2.10401964
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
14.90499810 0 2.71723988 |0><0|');
|
||||
INSERT INTO "data_tab" VALUES(1,'B','Element Symbol: B
|
||||
Number of replaced protons: 2
|
||||
Number of projectors: 1
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
3.00000000 -1 5.40423964
|
||||
16.21271892 1 5.71678458
|
||||
-11.86640633 0 4.48974455
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
15.49737620 0 3.43781634 |0><0|');
|
||||
INSERT INTO "data_tab" VALUES(1,'C','Element Symbol: C
|
||||
Number of replaced protons: 2
|
||||
Number of projectors: 1
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
4.00000000 -1 8.35973821
|
||||
33.43895285 1 4.48361888
|
||||
-19.17537323 0 3.93831258
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
22.55164191 0 5.02991637 |0><0|');
|
||||
INSERT INTO "data_tab" VALUES(1,'N','Element Symbol: N
|
||||
Number of replaced protons: 2
|
||||
Number of projectors: 1
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
5.00000000 -1 9.23501007
|
||||
46.17505034 1 7.66830008
|
||||
-30.18893534 0 7.34486070
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
31.69720409 0 6.99536540 |0><0|');
|
||||
INSERT INTO "data_tab" VALUES(1,'O','Element Symbol: O
|
||||
Number of replaced protons: 2
|
||||
Number of projectors: 1
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
6.00000000 -1 9.29793903
|
||||
55.78763416 1 8.86492204
|
||||
-38.81978498 0 8.62925665
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
38.41914135 0 8.71924452 |0><0|');
|
||||
INSERT INTO "data_tab" VALUES(1,'F','Element Symbol: F
|
||||
Number of replaced protons: 2
|
||||
Number of projectors: 1
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
7.00000000 -1 11.39210685
|
||||
79.74474797 1 10.74911370
|
||||
-49.45159098 0 10.45120693
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
50.25646328 0 11.30345826 |0><0|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Ne','Element Symbol: Ne
|
||||
Number of replaced protons: 2
|
||||
Number of projectors: 1
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
8.00000000 -1 10.74945199
|
||||
85.99561593 1 10.19801460
|
||||
-56.79004456 0 10.18694048
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
55.11144535 0 12.85042963 |0><0|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Na','Element Symbol: Na
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
1.00000000 -1 5.35838717
|
||||
5.35838717 1 3.67918975
|
||||
-2.07764789 0 1.60507673
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
10.69640234 0 1.32389367 |0><0|
|
||||
10.11238853 0 1.14052020 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Mg','Element Symbol: Mg
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
2.00000000 -1 4.48537898
|
||||
8.97075796 1 2.24268949
|
||||
-7.72153408 0 1.59710474
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
15.07848048 0 1.57188656 |0><0|
|
||||
12.37888383 0 1.42757357 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Al','Element Symbol: Al
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
3.00000000 -1 3.07301275
|
||||
9.21903825 1 9.97055633
|
||||
-9.65888637 0 2.64134660
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
17.16680112 0 1.87284747 |0><0|
|
||||
14.22120694 0 1.79397208 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Si','Element Symbol: Si
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
4.00000000 -1 1.80721061
|
||||
7.22884246 1 9.99633089
|
||||
-13.06725590 0 2.50043232
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
21.20531613 0 2.26686403 |0><0|
|
||||
15.43693603 0 2.11659661 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'P','Element Symbol: P
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
5.00000000 -1 2.02622810
|
||||
10.13114051 1 9.95970113
|
||||
-14.94375088 0 2.74841795
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
23.62479480 0 2.60470698 |0><0|
|
||||
18.18547203 0 2.54957900 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'S','Element Symbol: S
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
6.00000000 -1 2.42178462
|
||||
14.53070769 1 6.74148698
|
||||
-17.52965289 0 3.06094751
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
25.99260928 0 2.94272173 |0><0|
|
||||
18.93356489 0 2.84566981 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Cl','Element Symbol: Cl
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
7.00000000 -1 2.41079533
|
||||
16.87556731 1 5.29139158
|
||||
-18.80917558 0 2.91105513
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
28.59107316 0 3.34528827 |0><0|
|
||||
19.37583724 0 3.12408551 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Ar','Element Symbol: Ar
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
8.00000000 -1 3.09403094
|
||||
24.75224749 1 6.53700323
|
||||
-20.38446872 0 3.35769859
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
30.67006675 0 3.68203169 |0><0|
|
||||
20.84338017 0 3.45735664 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'K','Element Symbol: K
|
||||
Number of replaced protons: 18
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
1.00000000 -1 5.46842198
|
||||
5.46842198 1 3.45438113
|
||||
-7.43169289 0 0.86173842
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
34.84862909 0 0.98715169 |0><0|
|
||||
33.69024309 0 0.75016011 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Ca','Element Symbol: Ca
|
||||
Number of replaced protons: 18
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
2.00000000 -1 5.46886760
|
||||
10.93773521 1 3.45174786
|
||||
-7.42323874 0 0.93761419
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
34.65752096 0 1.08463527 |0><0|
|
||||
34.12044224 0 0.91231229 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Sc','Element Symbol: Sc
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
11.00000000 -1 1.64916555
|
||||
18.14082106 1 3.06833288
|
||||
-35.19310566 0 2.41985389
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
97.62913482 0 7.60319353 |0><0|
|
||||
33.97033635 0 5.31121835 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Ti','Element Symbol: Ti
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
12.00000000 -1 1.85755224
|
||||
22.29062683 1 3.30638246
|
||||
-41.26280518 0 2.70879079
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
96.94231089 0 8.03040157 |0><0|
|
||||
38.01641313 0 5.93291405 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'V','Element Symbol: V
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
13.00000000 -1 2.16361754
|
||||
28.12702797 1 4.07901780
|
||||
-48.27656329 0 3.21436396
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
96.23226580 0 8.44326050 |0><0|
|
||||
41.58043539 0 6.53136059 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Cr','Element Symbol: Cr
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
14.00000000 -1 2.94337662
|
||||
41.20727267 1 3.40750349
|
||||
-55.51413840 0 3.33587110
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
103.26274052 0 9.14231779 |0><0|
|
||||
45.80124572 0 7.21220771 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Mn','Element Symbol: Mn
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
15.00000000 -1 3.29524605
|
||||
49.42869068 1 3.61599152
|
||||
-61.66925169 0 3.57405761
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
112.85037953 0 9.99154195 |0><0|
|
||||
49.18832867 0 7.80925218 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Fe','Element Symbol: Fe
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
16.00000000 -1 3.72075632
|
||||
59.53210107 1 3.92321272
|
||||
-68.75847841 0 3.89595440
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
112.92561163 0 10.42343546 |0><0|
|
||||
52.55882759 0 8.41664076 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Co','Element Symbol: Co
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
17.00000000 -1 4.18819322
|
||||
71.19928469 1 4.42968808
|
||||
-77.65278252 0 4.39800669
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
113.90484511 0 10.86075441 |0><0|
|
||||
56.10698766 0 9.05202771 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Ni','Element Symbol: Ni
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
18.00000000 -1 4.22878924
|
||||
76.11820629 1 4.46202418
|
||||
-82.85330412 0 4.44960456
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
120.84003628 0 11.62700064 |0><0|
|
||||
58.54148726 0 9.57327085 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Cu','Element Symbol: Cu
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
19.00000000 -1 6.25149628
|
||||
118.77842940 1 6.72725326
|
||||
-105.89982403 0 6.61024592
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
127.35069424 0 12.36568715 |0><0|
|
||||
71.22984900 0 11.16072939 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Zn','Element Symbol: Zn
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
20.00000000 -1 5.25282726
|
||||
105.05654526 1 5.85433298
|
||||
-105.08806248 0 5.80452897
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
123.87006927 0 12.52174964 |0><0|
|
||||
72.33499364 0 11.56019052 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Ga','Element Symbol: Ga
|
||||
Number of replaced protons: 28
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
3.00000000 -1 1.22544253
|
||||
3.67632759 1 5.71065133
|
||||
-11.23828733 0 1.33931968
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
57.88512249 0 2.48772664 |0><0|
|
||||
43.67871044 0 2.12489462 |1><1|
|
||||
17.97137628 0 1.27124173 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Ge','Element Symbol: Ge
|
||||
Number of replaced protons: 28
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
4.00000000 -1 1.88492329
|
||||
7.53969315 1 9.98137268
|
||||
-13.13622589 0 1.98008364
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
61.26369269 0 3.03315885 |0><0|
|
||||
55.52495744 0 2.76564031 |1><1|
|
||||
23.49168485 0 1.66026543 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'As','Element Symbol: As
|
||||
Number of replaced protons: 28
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
5.00000000 -1 1.21796059
|
||||
6.08980295 1 9.96302171
|
||||
-14.92625816 0 1.86158567
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
73.75553709 0 3.54546456 |0><0|
|
||||
68.03580909 0 3.28664249 |1><1|
|
||||
23.32540737 0 1.95862616 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Se','Element Symbol: Se
|
||||
Number of replaced protons: 28
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
6.00000000 -1 1.73494732
|
||||
10.40968393 1 6.91632737
|
||||
-17.83199463 0 3.10551681
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
85.94238004 0 4.67503354 |0><0|
|
||||
78.84838432 0 4.34256579 |1><1|
|
||||
30.92151589 0 2.61905005 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Br','Element Symbol: Br
|
||||
Number of replaced protons: 28
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
7.00000000 -1 1.86793881
|
||||
13.07557164 1 5.30536536
|
||||
-18.79056037 0 3.32134623
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
88.58537968 0 5.17694821 |0><0|
|
||||
79.43718432 0 4.80714881 |1><1|
|
||||
29.35463757 0 3.03534088 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Kr','Element Symbol: Kr
|
||||
Number of replaced protons: 28
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
8.00000000 -1 1.72397711
|
||||
13.79181690 1 6.70510242
|
||||
-22.77215308 0 2.75463922
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
92.78570269 0 4.85045356 |0><0|
|
||||
80.37767796 0 4.52350391 |1><1|
|
||||
31.36172413 0 3.04556109 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Rb','Element Symbol: Rb
|
||||
Number of replaced protons: 36
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
1.00000000 -1 4.38377252
|
||||
4.38377252 1 3.19763054
|
||||
-14.25890642 0 0.92493011
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
120.87192624 0 1.14964523 |0><0|
|
||||
110.02656159 0 0.75675227 |1><1|
|
||||
22.44443305 0 1.97938422 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Sr','Element Symbol: Sr
|
||||
Number of replaced protons: 36
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
2.00000000 -1 4.38393876
|
||||
8.76787753 1 3.19649834
|
||||
-14.25524313 0 0.98991497
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
146.87160520 0 1.28683494 |0><0|
|
||||
140.02622842 0 0.95674483 |1><1|
|
||||
24.44548775 0 1.94831654 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'In','Element Symbol: In
|
||||
Number of replaced protons: 46
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
3.00000000 -1 0.84508372
|
||||
2.53525117 1 5.66019931
|
||||
-7.66579852 0 0.85764327
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
58.16918845 0 1.87837596 |0><0|
|
||||
43.63891951 0 1.51547534 |1><1|
|
||||
17.93363847 0 0.83917399 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Sn','Element Symbol: Sn
|
||||
Number of replaced protons: 46
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
4.00000000 -1 0.61334103
|
||||
2.45336413 1 5.67826592
|
||||
-9.33070594 0 0.86945138
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
58.04190484 0 2.01380769 |0><0|
|
||||
43.68447157 0 1.63883815 |1><1|
|
||||
17.95660523 0 0.92346533 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Sb','Element Symbol: Sb
|
||||
Number of replaced protons: 46
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
5.00000000 -1 0.74773404
|
||||
3.73867018 1 5.79307847
|
||||
-13.88202267 0 1.07909250
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
57.56076138 0 2.04356327 |0><0|
|
||||
43.88817098 0 1.70062095 |1><1|
|
||||
17.82275877 0 1.00414410 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Te','Element Symbol: Te
|
||||
Number of replaced protons: 46
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
6.00000000 -1 1.28872858
|
||||
7.73237146 1 5.81046154
|
||||
-13.65642757 0 1.55436985
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
57.52907325 0 2.39157624 |0><0|
|
||||
43.70165092 0 1.96781367 |1><1|
|
||||
18.64325026 0 1.13849722 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'I','Element Symbol: I
|
||||
Number of replaced protons: 46
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
7.00000000 -1 1.01780923
|
||||
7.12466460 1 3.60136147
|
||||
-29.18419372 0 1.68345378
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
108.68417388 0 2.80278521 |0><0|
|
||||
99.35380694 0 2.51494051 |1><1|
|
||||
41.32653157 0 1.56672279 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Xe','Element Symbol: Xe
|
||||
Number of replaced protons: 46
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
8.00000000 -1 1.22029027
|
||||
9.76232213 1 5.14625292
|
||||
-32.16318995 0 2.10563577
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
110.93633943 0 3.20320603 |0><0|
|
||||
99.49007680 0 2.86062806 |1><1|
|
||||
41.81892440 0 1.74523568 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Cs','Element Symbol: Cs
|
||||
Number of replaced protons: 54
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
1.00000000 -1 4.56591654
|
||||
4.56591654 1 3.44071226
|
||||
-10.05901330 0 0.53597632
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
80.60678398 0 0.75497262 |0><0|
|
||||
38.41951903 0 0.45697820 |1><1|
|
||||
34.36421109 0 1.21638889 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Ba','Element Symbol: Ba
|
||||
Number of replaced protons: 54
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
2.00000000 -1 4.56523866
|
||||
9.13047731 1 3.44590138
|
||||
-11.09995006 0 0.73875795
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
84.60641087 0 0.87685449 |0><0|
|
||||
42.41929187 0 0.55569714 |1><1|
|
||||
35.35527943 0 1.68654278 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Tl','Element Symbol: Tl
|
||||
Number of replaced protons: 78
|
||||
Number of projectors: 4
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
3.00000000 -1 1.34540299
|
||||
4.03620897 1 1.80622564
|
||||
-21.68751419 0 0.88272932
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
91.69120822 0 1.55008480 |0><0|
|
||||
85.52036047 0 1.34656124 |1><1|
|
||||
62.00124014 0 0.92193030 |2><2|
|
||||
45.59483689 0 0.95782546 |3><3|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Pb','Element Symbol: Pb
|
||||
Number of replaced protons: 78
|
||||
Number of projectors: 4
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
4.00000000 -1 1.33905502
|
||||
5.35622008 1 3.57680327
|
||||
-25.11165802 0 1.08584447
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
121.69447681 0 1.89957262 |0><0|
|
||||
114.36466627 0 1.64009233 |1><1|
|
||||
49.32959048 0 0.93051806 |2><2|
|
||||
45.59434323 0 1.07638351 |3><3|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Bi','Element Symbol: Bi
|
||||
Number of replaced protons: 78
|
||||
Number of projectors: 4
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
5.00000000 -1 1.32337887
|
||||
6.61689433 1 3.57500194
|
||||
-25.11872438 0 1.26988106
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
121.69346942 0 2.17897203 |0><0|
|
||||
114.36404033 0 1.85248885 |1><1|
|
||||
59.32816833 0 1.10815262 |2><2|
|
||||
55.59430794 0 1.13749297 |3><3|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Po','Element Symbol: Po
|
||||
Number of replaced protons: 78
|
||||
Number of projectors: 4
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
6.00000000 -1 1.12915012
|
||||
6.77490072 1 3.57645639
|
||||
-27.15687722 0 1.43566151
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
123.68767392 0 2.45166968 |0><0|
|
||||
116.36047985 0 2.06261668 |1><1|
|
||||
81.32822758 0 1.28212112 |2><2|
|
||||
80.59441478 0 1.32883356 |3><3|');
|
||||
INSERT INTO "data_tab" VALUES(1,'At','Element Symbol: At
|
||||
Number of replaced protons: 78
|
||||
Number of projectors: 4
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
7.00000000 -1 1.03089969
|
||||
7.21629781 1 3.69262441
|
||||
-29.19452905 0 1.45693225
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
128.68209352 0 2.56609159 |0><0|
|
||||
119.35613288 0 2.15280178 |1><1|
|
||||
80.33152157 0 1.37630746 |2><2|
|
||||
80.58962589 0 1.47835294 |3><3|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Rn','Element Symbol: Rn
|
||||
Number of replaced protons: 78
|
||||
Number of projectors: 4
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
8.00000000 -1 1.09138091
|
||||
8.73104728 1 3.03187023
|
||||
-29.28994938 0 1.65026568
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
128.63606138 0 2.92260183 |0><0|
|
||||
119.39674828 0 2.42144059 |1><1|
|
||||
80.33096401 0 1.49781359 |2><2|
|
||||
80.58961959 0 1.47976575 |3><3|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Rn','Element Symbol: Rn
|
||||
Number of replaced protons: 78
|
||||
Number of projectors: 4
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
8.00000000 -1 1.09138091
|
||||
8.73104728 1 3.03187023
|
||||
-29.28994938 0 1.65026568
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
128.63606138 0 2.92260183 |0><0|
|
||||
119.39674828 0 2.42144059 |1><1|
|
||||
80.33096401 0 1.49781359 |2><2|
|
||||
80.58961959 0 1.47976575 |3><3|');
|
||||
CREATE TABLE format_tab(format TEXT);
|
||||
INSERT INTO "format_tab" VALUES('BFD-Pseudo');
|
||||
DELETE FROM sqlite_sequence;
|
||||
INSERT INTO "sqlite_sequence" VALUES('basis_tab',5);
|
||||
CREATE VIEW output_tab AS
|
||||
SELECT basis_id,
|
||||
name,
|
||||
description,
|
||||
elt,
|
||||
data
|
||||
FROM basis_tab
|
||||
NATURAL JOIN data_tab;
|
||||
COMMIT;
|
||||
717154
data/GAMESS-US.dump
Normal file
717154
data/GAMESS-US.dump
Normal file
File diff suppressed because it is too large
Load Diff
|
|
@ -76,4 +76,4 @@ source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true
|
|||
NCPUs=$(cat /proc/cpuinfo | grep -i MHz | wc -l)
|
||||
${QP_ROOT}/bin/opam install -j ${NCPUs} ${PACKAGES} -y -q || exit 1
|
||||
|
||||
rm -f ../_build/ocaml.log
|
||||
rm -f ../_build/ocaml.log
|
||||
|
|
@ -133,10 +133,6 @@ let run ?o b c d m p xyz_file =
|
|||
|
||||
let fetch_channel basis =
|
||||
let command =
|
||||
if (p) then
|
||||
Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename
|
||||
^ "." ^ basis ^ "\" \"" ^ basis ^"\" pseudo"
|
||||
else
|
||||
Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename
|
||||
^ "." ^ basis ^ "\" \"" ^ basis ^"\""
|
||||
in
|
||||
|
|
@ -344,7 +340,7 @@ let run ?o b c d m p xyz_file =
|
|||
(* Doesn't work... *)
|
||||
if (p) then
|
||||
begin
|
||||
Qpackage.root ^ "/scripts/pseudo/put_pseudo_in_ezfio.py " ^ ezfio_file
|
||||
Qpackage.root ^ "/scripts/pseudo/put_pseudo_in_ezfio.py " ^ ezfio_file ^ " " ^ " BFD-Pseudo"
|
||||
|> Sys.command_exn
|
||||
end;
|
||||
|
||||
|
|
|
|||
|
|
@ -13,31 +13,31 @@ This file is autogenerad by
|
|||
(** Keywords used to define input sections *)
|
||||
type keyword =
|
||||
| Ao_basis
|
||||
| Determinants
|
||||
| Determinants_by_hand
|
||||
| Electrons
|
||||
| Hartree_fock
|
||||
| Integrals_bielec
|
||||
| Mo_basis
|
||||
| Nuclei
|
||||
| Determinants
|
||||
| Perturbation
|
||||
| Properties
|
||||
| Pseudo
|
||||
| Integrals_bielec
|
||||
| Properties
|
||||
| Hartree_fock
|
||||
;;
|
||||
|
||||
|
||||
let keyword_to_string = function
|
||||
| Ao_basis -> "AO basis"
|
||||
| Determinants_by_hand -> "Determinants_by_hand"
|
||||
| Determinants -> "Determinants"
|
||||
| Electrons -> "Electrons"
|
||||
| Hartree_fock -> "Hartree_fock"
|
||||
| Integrals_bielec -> "Integrals_bielec"
|
||||
| Mo_basis -> "MO basis"
|
||||
| Nuclei -> "Molecule"
|
||||
| Determinants -> "Determinants"
|
||||
| Perturbation -> "Perturbation"
|
||||
| Properties -> "Properties"
|
||||
| Pseudo -> "Pseudo"
|
||||
| Integrals_bielec -> "Integrals_bielec"
|
||||
| Properties -> "Properties"
|
||||
| Hartree_fock -> "Hartree_fock"
|
||||
;;
|
||||
|
||||
|
||||
|
|
@ -88,16 +88,16 @@ let get s =
|
|||
f Determinants_by_hand.(read, to_rst)
|
||||
| Determinants ->
|
||||
f Determinants.(read, to_rst)
|
||||
| Integrals_bielec ->
|
||||
f Integrals_bielec.(read, to_rst)
|
||||
| Pseudo ->
|
||||
f Pseudo.(read, to_rst)
|
||||
| Perturbation ->
|
||||
f Perturbation.(read, to_rst)
|
||||
| Hartree_fock ->
|
||||
f Hartree_fock.(read, to_rst)
|
||||
| Pseudo ->
|
||||
f Pseudo.(read, to_rst)
|
||||
| Integrals_bielec ->
|
||||
f Integrals_bielec.(read, to_rst)
|
||||
| Properties ->
|
||||
f Properties.(read, to_rst)
|
||||
| Hartree_fock ->
|
||||
f Hartree_fock.(read, to_rst)
|
||||
end
|
||||
with
|
||||
| Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "")
|
||||
|
|
@ -136,11 +136,11 @@ let set str s =
|
|||
let open Input in
|
||||
match s with
|
||||
| Determinants -> write Determinants.(of_rst, write) s
|
||||
| Integrals_bielec -> write Integrals_bielec.(of_rst, write) s
|
||||
| Pseudo -> write Pseudo.(of_rst, write) s
|
||||
| Perturbation -> write Perturbation.(of_rst, write) s
|
||||
| Hartree_fock -> write Hartree_fock.(of_rst, write) s
|
||||
| Pseudo -> write Pseudo.(of_rst, write) s
|
||||
| Integrals_bielec -> write Integrals_bielec.(of_rst, write) s
|
||||
| Properties -> write Properties.(of_rst, write) s
|
||||
| Hartree_fock -> write Hartree_fock.(of_rst, write) s
|
||||
| Electrons -> write Electrons.(of_rst, write) s
|
||||
| Determinants_by_hand -> write Determinants_by_hand.(of_rst, write) s
|
||||
| Nuclei -> write Nuclei.(of_rst, write) s
|
||||
|
|
@ -189,11 +189,11 @@ let run check_only ezfio_filename =
|
|||
Ao_basis;
|
||||
Electrons ;
|
||||
Determinants ;
|
||||
Integrals_bielec ;
|
||||
Pseudo ;
|
||||
Perturbation ;
|
||||
Hartree_fock ;
|
||||
Pseudo ;
|
||||
Integrals_bielec ;
|
||||
Properties ;
|
||||
Hartree_fock ;
|
||||
Mo_basis;
|
||||
Determinants_by_hand ;
|
||||
]
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
open Core.Std
|
||||
open Qptypes
|
||||
|
||||
let () =
|
||||
let basis ()=
|
||||
let ezfio_filename =
|
||||
Sys.argv.(1)
|
||||
in
|
||||
|
|
@ -14,7 +14,26 @@ let () =
|
|||
| _ -> failwith "Error reading basis set"
|
||||
in
|
||||
Input.Ao_basis.to_rst basis
|
||||
|> Rst_string.to_string
|
||||
|> print_endline
|
||||
|
||||
|> Rst_string.to_string
|
||||
|> print_endline
|
||||
;;
|
||||
|
||||
let mo ()=
|
||||
let ezfio_filename =
|
||||
Sys.argv.(1)
|
||||
in
|
||||
if (not (Sys.file_exists_exn ezfio_filename)) then
|
||||
failwith "Error reading EZFIO file";
|
||||
Ezfio.set_file ezfio_filename;
|
||||
let mo_coef =
|
||||
match Input.Mo_basis.read () with
|
||||
| Some mo_coef -> mo_coef
|
||||
| _ -> failwith "Error reading the mo set"
|
||||
in
|
||||
Input.Mo_basis.to_rst mo_coef
|
||||
|> Rst_string.to_string
|
||||
|> print_endline
|
||||
;;
|
||||
|
||||
basis ();;
|
||||
mo ();;
|
||||
|
|
@ -46,15 +46,4 @@ then
|
|||
exit 1
|
||||
fi
|
||||
|
||||
pseudo="$1"
|
||||
shift
|
||||
|
||||
if [[ -z $pseudo ]]
|
||||
then
|
||||
${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}"
|
||||
else
|
||||
${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db"
|
||||
# echo ${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db" 1>&2
|
||||
# echo $PWD/BASIS
|
||||
fi
|
||||
|
||||
${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}"
|
||||
|
|
|
|||
|
|
@ -4,7 +4,7 @@
|
|||
Create the pseudo potential for a given atom
|
||||
|
||||
Usage:
|
||||
put_pseudo_in_ezfio.py <ezfio_path>
|
||||
put_pseudo_in_ezfio.py <ezfio_path> <pseudo_name> [<db_dump_path>]
|
||||
|
||||
Help:
|
||||
atom is the Abreviation of the atom
|
||||
|
|
@ -28,7 +28,7 @@ import re
|
|||
p = re.compile(ur'\|(\d+)><\d+\|')
|
||||
|
||||
|
||||
def get_pseudo_str(l_atom):
|
||||
def get_pseudo_str(db_dump_path,pseudo_name,l_atom):
|
||||
"""
|
||||
Run EMSL_local for getting the str of the pseudo potential
|
||||
|
||||
|
|
@ -53,7 +53,6 @@ def get_pseudo_str(l_atom):
|
|||
|
||||
EMSL_root = "{0}/install/emsl/".format(qpackage_root)
|
||||
EMSL_path = "{0}/EMSL_api.py".format(EMSL_root)
|
||||
db_path = "{0}/db/Pseudo.db".format(EMSL_root)
|
||||
|
||||
str_ = ""
|
||||
|
||||
|
|
@ -63,8 +62,8 @@ def get_pseudo_str(l_atom):
|
|||
l_cmd_atom = ["--atom", a]
|
||||
|
||||
l_cmd_head = [EMSL_path, "get_basis_data",
|
||||
"--db_path", db_path,
|
||||
"--basis", "BFD-Pseudo"]
|
||||
"--db_dump_path", db_dump_path,
|
||||
"--basis", pseudo_name]
|
||||
|
||||
process = Popen(l_cmd_head + l_cmd_atom, stdout=PIPE, stderr=PIPE)
|
||||
|
||||
|
|
@ -180,19 +179,22 @@ def get_zeff_alpha_beta(str_ele):
|
|||
#
|
||||
|
||||
from elts_num_ele import name_to_elec
|
||||
from math import ceil, floor
|
||||
z = name_to_elec[name]
|
||||
|
||||
z_eff = z - z_remove
|
||||
|
||||
alpha = (z_remove / 2)
|
||||
beta = (z_remove / 2)
|
||||
alpha = int(ceil(z_remove / 2.))
|
||||
beta = int(floor(z_remove / 2.))
|
||||
|
||||
# Remove more alpha, than beta
|
||||
|
||||
# _
|
||||
# |_) _ _|_ ._ ._
|
||||
# | \ (/_ |_ |_| | | |
|
||||
#
|
||||
|
||||
return [z_eff, alpha, beta]
|
||||
return [z_remove, z_eff, alpha, beta]
|
||||
|
||||
|
||||
def add_zero(array, size, type):
|
||||
|
|
@ -224,6 +226,12 @@ def make_it_square(matrix, dim, type=float):
|
|||
|
||||
return matrix
|
||||
|
||||
def full_path(path):
|
||||
path = os.path.expanduser(path)
|
||||
path = os.path.expandvars(path)
|
||||
path = os.path.abspath(path)
|
||||
return path
|
||||
|
||||
if __name__ == "__main__":
|
||||
arguments = docopt(__doc__)
|
||||
# ___
|
||||
|
|
@ -235,19 +243,22 @@ if __name__ == "__main__":
|
|||
# E Z F I O #
|
||||
# ~#~#~#~#~ #
|
||||
|
||||
ezfio_path = arguments["<ezfio_path>"]
|
||||
ezfio_path = os.path.expanduser(ezfio_path)
|
||||
ezfio_path = os.path.expandvars(ezfio_path)
|
||||
ezfio_path = os.path.abspath(ezfio_path)
|
||||
|
||||
ezfio_path = full_path(arguments["<ezfio_path>"])
|
||||
ezfio.set_file("{0}".format(ezfio_path))
|
||||
|
||||
# ~#~#~#~#~#~#~#~#~#~#~ #
|
||||
# P s e u d o _ d a t a #
|
||||
# ~#~#~#~#~#~#~#~#~#~#~ #
|
||||
|
||||
if arguments["<db_dump_path>"]:
|
||||
db_dump_path = full_path(arguments["<db_dump_path>"])
|
||||
else:
|
||||
db_dump_path= full_path("{0}/data/BFD-Pseudo.dump".format(qpackage_root))
|
||||
|
||||
pseudo_name = arguments["<pseudo_name>"]
|
||||
l_ele = ezfio.get_nuclei_nucl_label()
|
||||
str_ = get_pseudo_str(l_ele)
|
||||
|
||||
str_ = get_pseudo_str(db_dump_path,pseudo_name,l_ele)
|
||||
|
||||
# _
|
||||
# |_) _. ._ _ _
|
||||
|
|
@ -257,7 +268,7 @@ if __name__ == "__main__":
|
|||
l_str_ele = [str_ele for str_ele in str_.split("Element Symbol: ")
|
||||
if str_ele]
|
||||
|
||||
for i in "l_zeff v_k n_k dz_k v_kl n_kl dz_kl".split():
|
||||
for i in "l_zeff l_remove v_k n_k dz_k v_kl n_kl dz_kl".split():
|
||||
exec("{0} = []".format(i))
|
||||
|
||||
alpha_tot = 0
|
||||
|
|
@ -296,11 +307,13 @@ if __name__ == "__main__":
|
|||
# Z _ e f f , a l p h a / b e t a _ e l e c #
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||
|
||||
zeff, alpha, beta = get_zeff_alpha_beta(str_ele)
|
||||
zremove, zeff, alpha, beta = get_zeff_alpha_beta(str_ele)
|
||||
|
||||
alpha_tot += alpha
|
||||
beta_tot += beta
|
||||
l_zeff.append(zeff)
|
||||
l_remove.append(zremove)
|
||||
|
||||
# _
|
||||
# /\ _| _| _|_ _ _ _ _|_ o _
|
||||
# /--\ (_| (_| |_ (_) (/_ /_ | | (_)
|
||||
|
|
@ -311,6 +324,7 @@ if __name__ == "__main__":
|
|||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||
|
||||
ezfio.nuclei_nucl_charge = l_zeff
|
||||
ezfio.pseudo_nucl_charge_remove = l_remove
|
||||
|
||||
alpha_tot = ezfio.get_electrons_elec_alpha_num() - alpha_tot
|
||||
beta_tot = ezfio.get_electrons_elec_beta_num() - beta_tot
|
||||
|
|
|
|||
232
scripts/qp_convert_qmcpack_from_ezfio.py
Executable file
232
scripts/qp_convert_qmcpack_from_ezfio.py
Executable file
|
|
@ -0,0 +1,232 @@
|
|||
#!/usr/bin/python
|
||||
|
||||
print "#QP -> QMCPACK"
|
||||
|
||||
from ezfio import ezfio
|
||||
|
||||
import sys
|
||||
ezfio_path = sys.argv[1]
|
||||
|
||||
ezfio.set_file(ezfio_path)
|
||||
|
||||
|
||||
do_pseudo = ezfio.get_pseudo_do_pseudo()
|
||||
if do_pseudo:
|
||||
print "do_pseudo True"
|
||||
zcore = ezfio.get_pseudo_nucl_charge_remove()
|
||||
else:
|
||||
print "do_pseudo False"
|
||||
|
||||
n_det =ezfio.get_determinants_n_det()
|
||||
if n_det == 1:
|
||||
print "multi_det False"
|
||||
else:
|
||||
print "multi_det True"
|
||||
|
||||
ao_num = ezfio.get_ao_basis_ao_num()
|
||||
print "ao_num", ao_num
|
||||
|
||||
mo_num = ezfio.get_mo_basis_mo_tot_num()
|
||||
print "mo_num", mo_num
|
||||
|
||||
|
||||
alpha = ezfio.get_electrons_elec_alpha_num()
|
||||
beta = ezfio.get_electrons_elec_beta_num()
|
||||
print "elec_alpha_num", alpha
|
||||
print "elec_beta_num", beta
|
||||
print "elec_tot_num", alpha + beta
|
||||
print "spin_multiplicity", 2*(alpha-beta)+1
|
||||
|
||||
l_label = ezfio.get_nuclei_nucl_label()
|
||||
l_charge = ezfio.get_nuclei_nucl_charge()
|
||||
l_coord = ezfio.get_nuclei_nucl_coord()
|
||||
|
||||
l_coord_str = [" ".join(map(str,i)) for i in l_coord]
|
||||
|
||||
print "nucl_num",len(l_label)
|
||||
print "Atomic coord in Bohr"
|
||||
|
||||
for i,t in enumerate(zip(l_label,l_charge,l_coord_str)):
|
||||
try :
|
||||
l = (t[0],t[1]+zcore[i],t[1])
|
||||
except NameError:
|
||||
l = t
|
||||
print " ".join(map(str,l))
|
||||
|
||||
|
||||
import subprocess
|
||||
process = subprocess.Popen(['qp_print_basis', ezfio_path], stdout=subprocess.PIPE)
|
||||
out, err = process.communicate()
|
||||
|
||||
basis_raw, sym_raw, mo_raw = out.split("\n\n\n")
|
||||
|
||||
basis_without_header = "\n".join(basis_raw.split("\n")[7:])
|
||||
for i,l in enumerate(l_label):
|
||||
basis_without_header=basis_without_header.replace('Atom {0}'.format(i+1),l)
|
||||
|
||||
print "BEGIN_BASIS_SET"
|
||||
print ""
|
||||
print basis_without_header
|
||||
print "END_BASIS_SET"
|
||||
|
||||
# _
|
||||
# |\/| / \ _
|
||||
# | | \_/ _>
|
||||
#
|
||||
def same_character(item1):
|
||||
return item1==item1[0]* len(item1)
|
||||
|
||||
def compare_gamess_style(item1, item2):
|
||||
if len(item1) < len(item2):
|
||||
return -1
|
||||
elif len(item1) > len(item2):
|
||||
return 1
|
||||
elif same_character(item1) and same_character(item2):
|
||||
if item1 < item2:
|
||||
return -1
|
||||
else:
|
||||
return 1
|
||||
elif same_character(item1) and not same_character(item2):
|
||||
return -1
|
||||
elif not same_character(item1) and same_character(item2):
|
||||
return 1
|
||||
else:
|
||||
return compare_gamess_style(item1[:-1],item2[:-1])
|
||||
|
||||
def expend_and_order_sym(str_):
|
||||
#Expend
|
||||
for i,c in enumerate(str_):
|
||||
try:
|
||||
n = int(c)
|
||||
except ValueError:
|
||||
pass
|
||||
else:
|
||||
str_ = str_[:i-1] + str_[i-1]*n + str_[i+1:]
|
||||
|
||||
#Order by frequency
|
||||
return "".join(sorted(str_,key=str_.count,reverse=True))
|
||||
|
||||
def get_nb_permutation(str_):
|
||||
|
||||
l = len(str_)-1
|
||||
if l==0:
|
||||
return 1
|
||||
else:
|
||||
return 2*(2*l + 1)
|
||||
|
||||
## We will order the symetry
|
||||
l_sym_without_header = sym_raw.split("\n")[3:-2]
|
||||
|
||||
l_l_sym = [i.split() for i in l_sym_without_header]
|
||||
|
||||
for l in l_l_sym:
|
||||
l[2] = expend_and_order_sym(l[2])
|
||||
|
||||
l_l_sym_iter = iter(l_l_sym)
|
||||
for i,l in enumerate(l_l_sym_iter):
|
||||
n = get_nb_permutation(l[2])
|
||||
if n !=1:
|
||||
l_l_sym[i:i+n] = sorted(l_l_sym[i:i+n],key=lambda x : x[2], cmp=compare_gamess_style)
|
||||
for next_ in range(n-1):
|
||||
next(l_l_sym_iter)
|
||||
|
||||
#Is orderd now
|
||||
|
||||
l_block = mo_raw.split("\n\n")[5:-1]
|
||||
|
||||
|
||||
l_block_format=[]
|
||||
|
||||
print ""
|
||||
print "BEGIN_MO"
|
||||
for block in l_block:
|
||||
print ""
|
||||
l_ligne = block.split("\n")
|
||||
print l_ligne.pop(0)
|
||||
|
||||
for l in l_l_sym:
|
||||
i = int(l[0]) - 1
|
||||
i_a = int(l[1]) - 1
|
||||
sym = l[2]
|
||||
|
||||
print l_label[i_a],sym,l_ligne[i]
|
||||
|
||||
print "END_MO"
|
||||
|
||||
if do_pseudo:
|
||||
print ""
|
||||
print "BEGIN_PSEUDO"
|
||||
klocmax = ezfio.get_pseudo_pseudo_klocmax()
|
||||
kmax = ezfio.get_pseudo_pseudo_kmax()
|
||||
lmax = ezfio.get_pseudo_pseudo_lmax()
|
||||
|
||||
|
||||
n_k = ezfio.get_pseudo_pseudo_n_k()
|
||||
v_k = ezfio.get_pseudo_pseudo_v_k()
|
||||
dz_k = ezfio.get_pseudo_pseudo_dz_k()
|
||||
|
||||
n_kl = ezfio.get_pseudo_pseudo_n_kl()
|
||||
v_kl = ezfio.get_pseudo_pseudo_v_kl()
|
||||
dz_kl = ezfio.get_pseudo_pseudo_dz_kl()
|
||||
|
||||
def list_to_string(l):
|
||||
return " ".join(map(str,l))
|
||||
|
||||
for i,a in enumerate(l_label):
|
||||
|
||||
l_str = []
|
||||
|
||||
l_dump = []
|
||||
for k in range(klocmax):
|
||||
if v_k[k][i]:
|
||||
l_ = list_to_string([v_k[k][i], n_k[k][i]+2, dz_k[k][i]])
|
||||
l_dump.append(l_)
|
||||
|
||||
l_str.append(l_dump)
|
||||
for l in range(lmax+1):
|
||||
l_dump = []
|
||||
for k in range(kmax):
|
||||
if v_kl[l][k][i]:
|
||||
l_ = list_to_string([v_kl[l][k][i], n_kl[l][k][i]+2, dz_kl[l][k][i]])
|
||||
l_dump.append(l_)
|
||||
if l_dump:
|
||||
l_str.append(l_dump)
|
||||
|
||||
str_ = "PARAMETERS FOR {0} ON ATOM {1} WITH ZCORE {2} AND LMAX {3} ARE"
|
||||
print str_.format(a,i+1,zcore[i],len(l_str))
|
||||
|
||||
for i, l in enumerate(l_str):
|
||||
str_ = "FOR L= {0} COEFF N ZETA"
|
||||
print str_.format(len(l_str)-i-1)
|
||||
for ii, ll in enumerate(l):
|
||||
print " ",ii+1, ll
|
||||
|
||||
str_ = "THE ECP RUN REMOVES {0} CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS."
|
||||
print str_.format(sum(zcore))
|
||||
print "END_PSEUDO"
|
||||
|
||||
print ""
|
||||
print "BEGIN_DET"
|
||||
print ""
|
||||
print "mo_num", mo_num
|
||||
print "det_num", n_det
|
||||
print ""
|
||||
|
||||
psi_det = ezfio.get_determinants_psi_det()
|
||||
psi_coef = ezfio.get_determinants_psi_coef()[0]
|
||||
|
||||
|
||||
for c, (l_det_bit_alpha, l_det_bit_beta) in zip(psi_coef,psi_det):
|
||||
print c
|
||||
for det in l_det_bit_alpha:
|
||||
bin_det_raw = "{0:b}".format(det)[::-1]
|
||||
bin_det = bin_det_raw+"0"*(mo_num-len(bin_det_raw))
|
||||
print bin_det
|
||||
|
||||
for det in l_det_bit_beta:
|
||||
bin_det_raw = "{0:b}".format(det)[::-1]
|
||||
bin_det = bin_det_raw+"0"*(mo_num-len(bin_det_raw))
|
||||
print bin_det
|
||||
print ""
|
||||
|
||||
print "END_DET"
|
||||
|
|
@ -1,3 +1,10 @@
|
|||
[nucl_charge_remove]
|
||||
doc: Nuclear charges removed
|
||||
type:double precision
|
||||
size: (nuclei.nucl_num)
|
||||
interface: ezfio, provider
|
||||
|
||||
|
||||
[pseudo_klocmax]
|
||||
doc: test
|
||||
type:integer
|
||||
|
|
|
|||
|
|
@ -1,5 +1,9 @@
|
|||
#!/usr/bin/env bats
|
||||
|
||||
#
|
||||
# |\/| o _ _
|
||||
# | | | _> (_
|
||||
#
|
||||
# floating point number comparison
|
||||
# Compare two numbers ($1, $2) with a given precision ($3)
|
||||
# If the numbers are not equal, the exit code is 1 else it is 0
|
||||
|
|
@ -19,8 +23,17 @@ function eq() {
|
|||
fi
|
||||
}
|
||||
|
||||
#: "${QP_ROOT?Please source your quantum_package.rc}"
|
||||
|
||||
function debug() {
|
||||
echo $@
|
||||
$@
|
||||
}
|
||||
|
||||
|
||||
# ___
|
||||
# | ._ o _|_
|
||||
# _|_ | | | |_
|
||||
#
|
||||
source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh
|
||||
TEST_DIR=${QP_ROOT}/tests/work/
|
||||
|
||||
|
|
@ -28,11 +41,6 @@ mkdir -p "${TEST_DIR}"
|
|||
|
||||
cd "${TEST_DIR}" || exit 1
|
||||
|
||||
function debug() {
|
||||
echo $@
|
||||
$@
|
||||
}
|
||||
|
||||
function run_init() {
|
||||
cp "${QP_ROOT}/tests/input/$1" .
|
||||
qp_create_ezfio_from_xyz $1 -o $3 $2
|
||||
|
|
@ -50,8 +58,6 @@ function test_exe() {
|
|||
fi
|
||||
}
|
||||
|
||||
|
||||
|
||||
function run_HF() {
|
||||
thresh=1.e-8
|
||||
test_exe SCF || skip
|
||||
|
|
@ -77,8 +83,12 @@ function run_FCI() {
|
|||
eq $energy_pt2 $4 $thresh
|
||||
}
|
||||
|
||||
# ================== TESTS =======================
|
||||
# ___
|
||||
# | _ _ _|_
|
||||
# | (/_ _> |_
|
||||
#
|
||||
|
||||
#=== HBO
|
||||
@test "init HBO STO-3G" {
|
||||
run_init HBO.xyz "-b STO-3G" hbo.ezfio
|
||||
}
|
||||
|
|
@ -88,9 +98,7 @@ function run_FCI() {
|
|||
}
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
#=== H2O
|
||||
@test "init H2O cc-pVDZ" {
|
||||
run_init h2o.xyz "-b cc-pvdz" h2o.ezfio
|
||||
}
|
||||
|
|
@ -128,25 +136,20 @@ function run_FCI() {
|
|||
}
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
#=== H2O Pseudo
|
||||
@test "init H2O VDZ pseudo" {
|
||||
run_init h2o.xyz "-p -b vdz" h2o_pseudo.ezfio
|
||||
run_init h2o.xyz "-b 6-31g -p" h2o_pseudo.ezfio
|
||||
}
|
||||
|
||||
@test "SCF H2O VDZ pseudo" {
|
||||
run_HF h2o_pseudo.ezfio -16.94878419417625
|
||||
run_HF h2o_pseudo.ezfio -16.83640423847896
|
||||
}
|
||||
|
||||
@test "FCI H2O VDZ pseudo" {
|
||||
run_FCI h2o_pseudo.ezfio 2000 -17.1593408979096 -17.1699581040506
|
||||
run_FCI h2o_pseudo.ezfio 2000 -16.9735668007886 -16.9746915941369
|
||||
}
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
#=== Convert
|
||||
@test "gamess convert HBO.out" {
|
||||
cp ${QP_ROOT}/tests/input/HBO.out .
|
||||
qp_convert_output_to_ezfio.py HBO.out
|
||||
|
|
@ -168,8 +171,6 @@ function run_FCI() {
|
|||
}
|
||||
|
||||
|
||||
|
||||
|
||||
# TODO N_int = 1,2,3,4,5
|
||||
# TODO mod(64) MOs
|
||||
# TODO All G2 SCF energies
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user