mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
Add basis set in qp
This commit is contained in:
TApplencourt
parent
e7b2a9377c
commit
d8fa797cf8
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 @@
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PRAGMA foreign_keys=OFF;
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BEGIN TRANSACTION;
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CREATE TABLE basis_tab(
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basis_id INTEGER PRIMARY KEY AUTOINCREMENT,
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name text,
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description text,
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UNIQUE(name)
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);
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INSERT INTO "basis_tab" VALUES(1,'BFD-Pseudo','http://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-126-315722/epaps_material.html');
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CREATE TABLE data_tab(
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basis_id INTEGER,
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elt TEXT,
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data TEXT,
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FOREIGN KEY(basis_id)
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REFERENCES basis_tab(basis_id)
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);
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INSERT INTO "data_tab" VALUES(1,'H','Element Symbol: H
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Number of replaced protons: 0
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Number of projectors: 0
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Pseudopotential data:
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Local component:
|
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Coeff. r^n Exp.
|
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1.00000000 -1 4.47692410
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4.47692410 1 2.97636451
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-4.32112340 0 3.01841596
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Non-local component:
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Coeff. r^n Exp. Proj.');
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INSERT INTO "data_tab" VALUES(1,'He','Element Symbol: He
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Number of replaced protons: 0
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Number of projectors: 0
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Pseudopotential data:
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Local component:
|
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Coeff. r^n Exp.
|
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2.00000000 -1 9.84368811
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19.68737622 1 10.94516233
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-17.20570338 0 12.03715264
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Non-local component:
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Coeff. r^n Exp. Proj.');
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INSERT INTO "data_tab" VALUES(1,'Li','Element Symbol: Li
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Number of replaced protons: 2
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Number of projectors: 1
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Pseudopotential data:
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Local component:
|
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Coeff. r^n Exp.
|
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1.00000000 -1 5.41040609
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5.41040609 1 2.70520138
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-4.60151975 0 2.07005488
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Non-local component:
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Coeff. r^n Exp. Proj.
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7.09172172 0 1.34319829 |0><0|');
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INSERT INTO "data_tab" VALUES(1,'Be','Element Symbol: Be
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Number of replaced protons: 2
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Number of projectors: 1
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Pseudopotential data:
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Local component:
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Coeff. r^n Exp.
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2.00000000 -1 4.58686001
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9.17372003 1 2.29371778
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-8.12599146 0 2.10401964
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Non-local component:
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Coeff. r^n Exp. Proj.
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14.90499810 0 2.71723988 |0><0|');
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INSERT INTO "data_tab" VALUES(1,'B','Element Symbol: B
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Number of replaced protons: 2
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Number of projectors: 1
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Pseudopotential data:
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Local component:
|
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Coeff. r^n Exp.
|
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3.00000000 -1 5.40423964
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16.21271892 1 5.71678458
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-11.86640633 0 4.48974455
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Non-local component:
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Coeff. r^n Exp. Proj.
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15.49737620 0 3.43781634 |0><0|');
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INSERT INTO "data_tab" VALUES(1,'C','Element Symbol: C
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Number of replaced protons: 2
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Number of projectors: 1
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Pseudopotential data:
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Local component:
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Coeff. r^n Exp.
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4.00000000 -1 8.35973821
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33.43895285 1 4.48361888
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-19.17537323 0 3.93831258
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Non-local component:
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Coeff. r^n Exp. Proj.
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22.55164191 0 5.02991637 |0><0|');
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INSERT INTO "data_tab" VALUES(1,'N','Element Symbol: N
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Number of replaced protons: 2
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Number of projectors: 1
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Pseudopotential data:
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Local component:
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Coeff. r^n Exp.
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5.00000000 -1 9.23501007
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46.17505034 1 7.66830008
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-30.18893534 0 7.34486070
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Non-local component:
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Coeff. r^n Exp. Proj.
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31.69720409 0 6.99536540 |0><0|');
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INSERT INTO "data_tab" VALUES(1,'O','Element Symbol: O
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Number of replaced protons: 2
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Number of projectors: 1
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Pseudopotential data:
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Local component:
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Coeff. r^n Exp.
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6.00000000 -1 9.29793903
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55.78763416 1 8.86492204
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-38.81978498 0 8.62925665
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Non-local component:
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Coeff. r^n Exp. Proj.
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38.41914135 0 8.71924452 |0><0|');
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INSERT INTO "data_tab" VALUES(1,'F','Element Symbol: F
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Number of replaced protons: 2
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Number of projectors: 1
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Pseudopotential data:
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Local component:
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Coeff. r^n Exp.
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7.00000000 -1 11.39210685
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79.74474797 1 10.74911370
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-49.45159098 0 10.45120693
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Non-local component:
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Coeff. r^n Exp. Proj.
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50.25646328 0 11.30345826 |0><0|');
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INSERT INTO "data_tab" VALUES(1,'Ne','Element Symbol: Ne
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Number of replaced protons: 2
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Number of projectors: 1
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Pseudopotential data:
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Local component:
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Coeff. r^n Exp.
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8.00000000 -1 10.74945199
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85.99561593 1 10.19801460
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-56.79004456 0 10.18694048
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Non-local component:
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Coeff. r^n Exp. Proj.
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55.11144535 0 12.85042963 |0><0|');
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INSERT INTO "data_tab" VALUES(1,'Na','Element Symbol: Na
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Number of replaced protons: 10
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Number of projectors: 2
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Pseudopotential data:
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Local component:
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Coeff. r^n Exp.
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1.00000000 -1 5.35838717
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5.35838717 1 3.67918975
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-2.07764789 0 1.60507673
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Non-local component:
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Coeff. r^n Exp. Proj.
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10.69640234 0 1.32389367 |0><0|
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10.11238853 0 1.14052020 |1><1|');
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INSERT INTO "data_tab" VALUES(1,'Mg','Element Symbol: Mg
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Number of replaced protons: 10
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Number of projectors: 2
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Pseudopotential data:
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Local component:
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Coeff. r^n Exp.
|
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2.00000000 -1 4.48537898
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8.97075796 1 2.24268949
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-7.72153408 0 1.59710474
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Non-local component:
|
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Coeff. r^n Exp. Proj.
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15.07848048 0 1.57188656 |0><0|
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12.37888383 0 1.42757357 |1><1|');
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INSERT INTO "data_tab" VALUES(1,'Al','Element Symbol: Al
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Number of replaced protons: 10
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Number of projectors: 2
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Pseudopotential data:
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Local component:
|
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Coeff. r^n Exp.
|
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3.00000000 -1 3.07301275
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9.21903825 1 9.97055633
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-9.65888637 0 2.64134660
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Non-local component:
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Coeff. r^n Exp. Proj.
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17.16680112 0 1.87284747 |0><0|
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14.22120694 0 1.79397208 |1><1|');
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INSERT INTO "data_tab" VALUES(1,'Si','Element Symbol: Si
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Number of replaced protons: 10
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Number of projectors: 2
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Pseudopotential data:
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Local component:
|
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Coeff. r^n Exp.
|
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4.00000000 -1 1.80721061
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7.22884246 1 9.99633089
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-13.06725590 0 2.50043232
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Non-local component:
|
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Coeff. r^n Exp. Proj.
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21.20531613 0 2.26686403 |0><0|
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15.43693603 0 2.11659661 |1><1|');
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INSERT INTO "data_tab" VALUES(1,'P','Element Symbol: P
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Number of replaced protons: 10
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Number of projectors: 2
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Pseudopotential data:
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Local component:
|
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Coeff. r^n Exp.
|
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5.00000000 -1 2.02622810
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10.13114051 1 9.95970113
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-14.94375088 0 2.74841795
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Non-local component:
|
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Coeff. r^n Exp. Proj.
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23.62479480 0 2.60470698 |0><0|
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18.18547203 0 2.54957900 |1><1|');
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INSERT INTO "data_tab" VALUES(1,'S','Element Symbol: S
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Number of replaced protons: 10
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Number of projectors: 2
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Pseudopotential data:
|
||||
|
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Local component:
|
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Coeff. r^n Exp.
|
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6.00000000 -1 2.42178462
|
||||
14.53070769 1 6.74148698
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-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|');
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INSERT INTO "data_tab" VALUES(1,'Cl','Element Symbol: Cl
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Number of replaced protons: 10
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Number of projectors: 2
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Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
7.00000000 -1 2.41079533
|
||||
16.87556731 1 5.29139158
|
||||
-18.80917558 0 2.91105513
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||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
28.59107316 0 3.34528827 |0><0|
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19.37583724 0 3.12408551 |1><1|');
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INSERT INTO "data_tab" VALUES(1,'Ar','Element Symbol: Ar
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Number of replaced protons: 10
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Number of projectors: 2
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||||
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Pseudopotential data:
|
||||
|
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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|');
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INSERT INTO "data_tab" VALUES(1,'K','Element Symbol: K
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Number of replaced protons: 18
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Number of projectors: 2
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Pseudopotential data:
|
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|
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Local component:
|
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Coeff. r^n Exp.
|
||||
1.00000000 -1 5.46842198
|
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5.46842198 1 3.45438113
|
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-7.43169289 0 0.86173842
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|
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Non-local component:
|
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Coeff. r^n Exp. Proj.
|
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34.84862909 0 0.98715169 |0><0|
|
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33.69024309 0 0.75016011 |1><1|');
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INSERT INTO "data_tab" VALUES(1,'Ca','Element Symbol: Ca
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Number of replaced protons: 18
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Number of projectors: 2
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Pseudopotential data:
|
||||
|
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Local component:
|
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Coeff. r^n Exp.
|
||||
2.00000000 -1 5.46886760
|
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10.93773521 1 3.45174786
|
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-7.42323874 0 0.93761419
|
||||
|
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Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
34.65752096 0 1.08463527 |0><0|
|
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34.12044224 0 0.91231229 |1><1|');
|
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INSERT INTO "data_tab" VALUES(1,'Sc','Element Symbol: Sc
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Number of replaced protons: 10
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Number of projectors: 2
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Pseudopotential data:
|
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|
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Local component:
|
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Coeff. r^n Exp.
|
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11.00000000 -1 1.64916555
|
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18.14082106 1 3.06833288
|
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-35.19310566 0 2.41985389
|
||||
|
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Non-local component:
|
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Coeff. r^n Exp. Proj.
|
||||
97.62913482 0 7.60319353 |0><0|
|
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33.97033635 0 5.31121835 |1><1|');
|
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INSERT INTO "data_tab" VALUES(1,'Ti','Element Symbol: Ti
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Number of replaced protons: 10
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Number of projectors: 2
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|
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Pseudopotential data:
|
||||
|
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Local component:
|
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Coeff. r^n Exp.
|
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12.00000000 -1 1.85755224
|
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22.29062683 1 3.30638246
|
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-41.26280518 0 2.70879079
|
||||
|
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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
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Number of replaced protons: 10
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Number of projectors: 2
|
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|
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Pseudopotential data:
|
||||
|
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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|');
|
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INSERT INTO "data_tab" VALUES(1,'Cr','Element Symbol: Cr
|
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Number of replaced protons: 10
|
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Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
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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
19
ocaml/qp_print_basis.ml
Normal file
19
ocaml/qp_print_basis.ml
Normal file
@ -0,0 +1,19 @@
|
||||
open Core.Std
|
||||
open Qptypes
|
||||
|
||||
let () =
|
||||
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 basis =
|
||||
match Input.Ao_basis.read () with
|
||||
| Some basis -> basis
|
||||
| _ -> failwith "Error reading basis set"
|
||||
in
|
||||
Input.Ao_basis.to_rst basis
|
||||
|> Rst_string.to_string
|
||||
|> print_endline
|
||||
|
||||
Loading…
Reference in New Issue
Block a user