QMLearn
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Installation
Tutorials
API QMLearn
QMLearn
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Index
Index
Index
A
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B
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C
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D
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E
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F
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G
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I
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K
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M
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N
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O
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P
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Q
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R
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T
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V
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W
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X
A
adjust_momenta() (qmlearn.api.constraints.FixBondLComb method)
adjust_positions() (qmlearn.api.constraints.FixBondLComb method)
array2blocks() (in module qmlearn.utils.utils)
atom_naos (qmlearn.drivers.mol.QMMol property)
atoms2bestplane() (in module qmlearn.drivers.core)
atoms2newdirection() (in module qmlearn.drivers.core)
atoms_rmsd() (in module qmlearn.drivers.core)
B
blocks2array() (in module qmlearn.utils.utils)
C
calc_dipole() (qmlearn.drivers.psi4.EnginePsi4 method)
(qmlearn.drivers.pyscf.EnginePyscf method)
calc_etotal() (qmlearn.drivers.psi4.EnginePsi4 method)
(qmlearn.drivers.pyscf.EnginePyscf method)
calc_etotal2() (qmlearn.drivers.pyscf.EnginePyscf method)
calc_exc() (qmlearn.drivers.psi4.EnginePsi4 method)
calc_forces() (qmlearn.drivers.pyscf.EnginePyscf method)
calc_gamma() (qmlearn.drivers.core.Engine method)
(qmlearn.drivers.psi4.EnginePsi4 method)
(qmlearn.drivers.pyscf.EnginePyscf method)
calc_idempotency() (qmlearn.drivers.core.Engine method)
calc_ke() (qmlearn.drivers.core.Engine method)
calc_ncharge() (qmlearn.drivers.core.Engine method)
calc_quadrupole() (qmlearn.drivers.psi4.EnginePsi4 method)
(qmlearn.drivers.pyscf.EnginePyscf method)
calc_quadrupole_nuclear() (qmlearn.drivers.psi4.EnginePsi4 method)
(qmlearn.drivers.pyscf.EnginePyscf method)
calc_with_engine() (qmlearn.api.api4ase.QMLCalculator method)
calc_with_gamma() (qmlearn.api.api4ase.QMLCalculator method)
calculate() (qmlearn.api.api4ase.QMLCalculator method)
close() (qmlearn.io.hdf5.DBHDF5 method)
convert_back() (qmlearn.drivers.mol.QMMol method)
(qmlearn.model.model.QMModel method)
copy_array() (in module qmlearn.utils.utils)
create_group() (qmlearn.io.core.DB method)
D
DB (class in qmlearn.io.core)
db2qmmodel() (in module qmlearn.io.model)
DBHDF5 (class in qmlearn.io.hdf5)
dict_update() (in module qmlearn.utils.utils)
diff_coords() (in module qmlearn.drivers.core)
dt (qmlearn.api.constraints.FixBondLComb property)
duplicate() (qmlearn.drivers.mol.QMMol method)
E
Engine (class in qmlearn.drivers.core)
engine_calcs (qmlearn.drivers.mol.QMMol attribute)
EnginePsi4 (class in qmlearn.drivers.psi4)
EnginePyscf (class in qmlearn.drivers.pyscf)
eri (qmlearn.drivers.psi4.EnginePsi4 property)
etotal (qmlearn.drivers.core.Engine property)
(qmlearn.drivers.pyscf.EnginePyscf property)
F
fit() (qmlearn.model.model.QMModel method)
FixBondLComb (class in qmlearn.api.constraints)
forces (qmlearn.drivers.core.Engine property)
(qmlearn.drivers.pyscf.EnginePyscf property)
fragments (qmlearn.model.model.MQMModel property)
G
gamma (qmlearn.drivers.core.Engine property)
(qmlearn.drivers.pyscf.EnginePyscf property)
gamma2gamma() (in module qmlearn.drivers.pyscf)
gamma2rdm1e() (in module qmlearn.drivers.pyscf)
gammat (qmlearn.drivers.core.Engine property)
(qmlearn.drivers.pyscf.EnginePyscf property)
get_all_names() (qmlearn.io.hdf5.DBHDF5 method)
get_atom_naos() (in module qmlearn.drivers.pyscf)
(qmlearn.drivers.pyscf.EnginePyscf method)
get_atoms_axes() (in module qmlearn.drivers.core)
get_block_vext() (qmlearn.model.model.MQMModel method)
get_group() (qmlearn.io.core.DB method)
get_hash() (in module qmlearn.utils.utils)
get_jacobian() (qmlearn.api.constraints.FixBondLComb method)
get_match_rotate() (in module qmlearn.drivers.core)
get_names() (qmlearn.io.hdf5.DBHDF5 method)
get_prims() (qmlearn.api.constraints.FixBondLComb method)
get_train_atoms() (in module qmlearn.preprocessing)
group (qmlearn.io.core.DB property)
(qmlearn.io.hdf5.DBHDF5 property)
I
init() (qmlearn.drivers.core.Engine method)
(qmlearn.drivers.mol.QMMol method)
(qmlearn.drivers.psi4.EnginePsi4 method)
(qmlearn.drivers.pyscf.EnginePyscf method)
init_mol() (qmlearn.drivers.psi4.EnginePsi4 method)
(qmlearn.drivers.pyscf.EnginePyscf method)
K
kop (qmlearn.drivers.core.Engine property)
(qmlearn.drivers.psi4.EnginePsi4 property)
(qmlearn.drivers.pyscf.EnginePyscf property)
M
matrix_deviation() (in module qmlearn.utils.utils)
method (qmlearn.model.model.QMModel property)
minimize_rmsd_operation() (in module qmlearn.drivers.core)
model (qmlearn.model.model.QMModel property)
module
qmlearn.api
qmlearn.api.constraints
qmlearn.drivers
qmlearn.drivers.core
qmlearn.drivers.mol
qmlearn.drivers.psi4
qmlearn.drivers.pyscf
qmlearn.io
qmlearn.io.core
qmlearn.io.hdf5
qmlearn.io.model
qmlearn.model
qmlearn.model.build
qmlearn.model.model
qmlearn.preprocessing
qmlearn.utils
qmlearn.utils.utils
MQMModel (class in qmlearn.model.model)
N
names (qmlearn.io.core.DB property)
(qmlearn.io.hdf5.DBHDF5 property)
nao (qmlearn.drivers.pyscf.EnginePyscf property)
ncharge0 (qmlearn.drivers.core.Engine property)
nelectron (qmlearn.drivers.psi4.EnginePsi4 property)
(qmlearn.drivers.pyscf.EnginePyscf property)
O
orth_orb() (qmlearn.model.model.QMModel method)
ovlp (qmlearn.drivers.core.Engine property)
(qmlearn.drivers.psi4.EnginePsi4 property)
(qmlearn.drivers.pyscf.EnginePyscf property)
P
predict() (qmlearn.model.model.MQMModel method)
(qmlearn.model.model.QMModel method)
predict_block() (qmlearn.model.model.MQMModel method)
Q
QMLCalculator (class in qmlearn.api.api4ase)
qmlearn.api
module
qmlearn.api.constraints
module
qmlearn.drivers
module
qmlearn.drivers.core
module
qmlearn.drivers.mol
module
qmlearn.drivers.psi4
module
qmlearn.drivers.pyscf
module
qmlearn.io
module
qmlearn.io.core
module
qmlearn.io.hdf5
module
qmlearn.io.model
module
qmlearn.model
module
qmlearn.model.build
module
qmlearn.model.model
module
qmlearn.preprocessing
module
qmlearn.utils
module
qmlearn.utils.utils
module
QMModel (class in qmlearn.model.model)
qmmodels (qmlearn.model.model.MQMModel property)
QMMol (class in qmlearn.drivers.mol)
qmmol (qmlearn.io.hdf5.DBHDF5 property)
R
read_images() (in module qmlearn.io)
(qmlearn.io.hdf5.DBHDF5 method)
read_properties() (qmlearn.io.hdf5.DBHDF5 method)
read_qmmol() (qmlearn.io.hdf5.DBHDF5 method)
refqmmol (qmlearn.model.model.QMModel property)
reorder_atoms_indices() (in module qmlearn.drivers.core)
rmsd_coords() (in module qmlearn.drivers.core)
rotation2rotmat() (in module qmlearn.drivers.pyscf)
(qmlearn.drivers.pyscf.EnginePyscf method)
rotmat (qmlearn.drivers.mol.QMMol property)
run() (qmlearn.drivers.core.Engine method)
(qmlearn.drivers.mol.QMMol method)
(qmlearn.drivers.psi4.EnginePsi4 method)
(qmlearn.drivers.pyscf.EnginePyscf method)
run_forces() (qmlearn.drivers.pyscf.EnginePyscf method)
T
translate_input() (qmlearn.model.model.MQMModel method)
(qmlearn.model.model.QMModel method)
V
vext (qmlearn.drivers.core.Engine property)
(qmlearn.drivers.psi4.EnginePsi4 property)
(qmlearn.drivers.pyscf.EnginePyscf property)
W
write_images() (qmlearn.io.hdf5.DBHDF5 method)
write_properties() (qmlearn.io.hdf5.DBHDF5 method)
write_qmmol() (qmlearn.io.hdf5.DBHDF5 method)
X
xcfunc (qmlearn.drivers.psi4.EnginePsi4 property)