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CREATE TABLE IF NOT EXISTS #USERINFO (
id INTEGER AUTO_INCREMENT,
user_uid VARCHAR(255),
username VARCHAR(255),
passwd VARCHAR(255),
PRIMARY KEY (id)
);
CREATE TABLE IF NOT EXISTS #CALC (
id INTEGER AUTO_INCREMENT,
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 DOUBLE,
fermi_energy DOUBLE,
kpoints_text TEXT,
description TEXT,
PRIMARY KEY (id)
);
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 AUTO_INCREMENT,
calc_id INTEGER,
step INTEGER,
scale DOUBLE,
comment VARCHAR(255),
a11 DOUBLE,
a12 DOUBLE,
a13 DOUBLE,
a21 DOUBLE,
a22 DOUBLE,
a23 DOUBLE,
a31 DOUBLE,
a32 DOUBLE,
a33 DOUBLE,
species INTEGER,
PRIMARY KEY (id)
);
CREATE TABLE IF NOT EXISTS #ENERGY (
calc_id INTEGER,
step INTEGER,
energy DOUBLE
);
CREATE TABLE IF NOT EXISTS #STRUCTPOS (
structure_id INTEGER NOT NULL,
calc_id INTEGER,
atomnumber INTEGER,
specie INTEGER,
element VARCHAR(5),
x DOUBLE,
y DOUBLE,
z DOUBLE
);
CREATE TABLE IF NOT EXISTS #STRUCTFORCE (
structure_id INTEGER NOT NULL,
calc_id INTEGER,
atomnumber INTEGER,
x DOUBLE,
y DOUBLE,
z DOUBLE
);
CREATE TABLE IF NOT EXISTS #STRUCTVELOCITY (
structure_id INTEGER NOT NULL,
calc_id INTEGER,
atomnumber INTEGER,
x DOUBLE,
y DOUBLE,
z DOUBLE
);
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 DOUBLE,
density DOUBLE,
integrated DOUBLE
);
CREATE TABLE IF NOT EXISTS #LDOS (
calc_id INTEGER,
spin INTEGER,
energy DOUBLE,
atomnumber INTEGER,
orbital VARCHAR(6),
density DOUBLE
);
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