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CREATE TABLE IF NOT EXISTS #USERINFO (
id INTEGER PRIMARY KEY AUTOINCREMENT,
user_uid VARCHAR(255),
username VARCHAR(255),
passwd VARCHAR(255)
);
CREATE TABLE IF NOT EXISTS #CALC (
id INTEGER PRIMARY KEY AUTOINCREMENT,
name VARCHAR(255),
keywords VARCHAR(255),
user_id INTEGER,
program VARCHAR(255),
version VARCHAR(255),
subversion VARCHAR(255),
platform VARCHAR(255),
cdatetime VARCHAR(255),
path VARCHAR(255),
free_energy REAL,
fermi_energy REAL,
kpoints_text TEXT,
description TEXT
);
CREATE TABLE IF NOT EXISTS #PARAMETERS (
calc_id INTEGER NOT NULL,
name VARCHAR(255),
fieldtype VARCHAR(255),
isarray INTEGER,
isspecified INTEGER,
value VARCHAR(255),
textvalue TEXT
);
CREATE TABLE IF NOT EXISTS #STRUCT (
id INTEGER PRIMARY KEY AUTOINCREMENT,
calc_id INTEGER,
step INTEGER,
scale REAL,
comment VARCHAR(255),
a11 REAL,
a12 REAL,
a13 REAL,
a21 REAL,
a22 REAL,
a23 REAL,
a31 REAL,
a32 REAL,
a33 REAL,
species INTEGER
);
CREATE TABLE IF NOT EXISTS #ENERGY (
calc_id INTEGER,
step INTEGER,
energy REAL
);
CREATE TABLE IF NOT EXISTS #STRUCTPOS (
structure_id INTEGER NOT NULL,
calc_id INTEGER,
atomnumber INTEGER,
specie INTEGER,
element VARCHAR(5),
x REAL,
y REAL,
z REAL
);
CREATE TABLE IF NOT EXISTS #STRUCTFORCE (
structure_id INTEGER NOT NULL,
calc_id INTEGER,
atomnumber INTEGER,
x REAL,
y REAL,
z REAL
);
CREATE TABLE IF NOT EXISTS #STRUCTVELOCITY (
structure_id INTEGER NOT NULL,
calc_id INTEGER,
atomnumber INTEGER,
x REAL,
y REAL,
z REAL
);
CREATE TABLE IF NOT EXISTS #STRUCTCONSTRAINTS (
structure_id INTEGER NOT NULL,
calc_id INTEGER,
atomnumber INTEGER,
x BOOLEAN,
y BOOLEAN,
z BOOLEAN
);
CREATE TABLE IF NOT EXISTS #DOS (
calc_id INTEGER,
spin INTEGER,
energy REAL,
density REAL,
integrated REAL
);
CREATE TABLE IF NOT EXISTS #LDOS (
calc_id INTEGER,
spin INTEGER,
energy REAL,
atomnumber INTEGER,
orbital VARCHAR(6),
density REAL
);
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