 |
CCEX-1.0.0
|
|
CCEX-1.0.0
|
Generated on 2025.04.14
This is navigator to find the input file tags
The input file consists of key-value pairs where each key represents a specific setting. Each parameter should be written in the following format:
Lines beginning with # or ! are considered as comments and they would be ignored.
Tags in this section is about simulatation parameters such as file path, numerical parameters.
knight
This tags are used for adjusting Qubit Hamiltonian and qubit inital state. The format is the following:
Case1. qubitfile tag
: Only single-qubit systems are supported.
Note that this tag takes priority over the Qubit tag.
Example:
Case2. Qubit tag
: Both multiple qubit and single system are supported.
{"Qubit" : {"nqubit" : 2,"qubit" : [{"name" : "Q1","spin" : 0.5,"gyro" : -17608.597050,"xyz" : [1.0, 2.0, 3.0],"detuning" : 0.0,"alphams" : 0,"betams" : 1,},{"name" : "Q2","spin" : 1.0,"gyro" : -17608.597050,"xyz" : [4.0, 5.0, 6.0],"detuning" : 0.0,"alphams" : 0,"betams" : 1,}],"intmap" : [{# Zero field splitting"between" : ["Q1", "Q1"],"tensor" : [[1.0, 2.0, 3.0],[4.0, 5.0, 6.0],[7.0, 8.0, 9.0]],},{"between" : ["Q1", "Q2"],"tensor" : [[1.0, 2.0, 3.0],[4.0, 5.0, 6.0],[7.0, 8.0, 9.0]],}]},"psia" : [1.0, 2.0, 3.0],"psib" : [4.0, 5.0, 6.0],"psi0" : [7.0, 8.0, 9.0],"overhaus" : true,"alphaidx" : 0,"betaidx" : 1,}
This tags are used for adjusting paramagnetic defect bath information. The format is the following:
{"Defect" : [{"dfname" : "NV0","naddspin" : 1,"types" : ["15N"],"spins" : [0.5],"gyros" : [-2.71261804],"navaax" : 4,"rxyzs" : [ [1, "15N", [ 1.36404 , -0.78843 , -0.56598 ]],[2, "15N", [ -1.36801 , -0.79025 , -0.56701 ]],[3, "15N", [ 0.00000 , 1.57603 , -0.56511 ]],[4, "15N", [ 0.00000 , -0.00733 , 1.67433 ]]],"hypf" : [ [1, "15N", [ -10.33219 , 1.01563 , 1.50162 , 1.01563 , -5.18317 , -0.16410 , 1.50162 , -0.16410 , -6.50270]],[2, "15N", [ -7.34999 , -2.73741 , -0.89293 , -2.73741 , -8.16537 , -1.21839 , -0.89293 , -1.21839 , -6.50270]],[3, "15N", [ -5.59086 , 1.72177 , -0.60870 , 1.72177 , -9.92450 , 1.38249 , -0.60870 , 1.38249 , -6.50270]],[4, "15N", [ -6.01395 , 0.00000 , 0.00000 , 0.00000 , -5.59086 , -1.82620 , 0.00000 , -1.82620 , -10.41325]]]},{...}]}
Description:
CCE Methods to calculate the dynamics of the system.
You can specify this value via the "-m" command-line option.
Data Type: String
Options:
| Option | Description |
|---|---|
CCE | Conventional CCE method |
gCCE | Generalized CCE method |
pCCE | Partition CCE method |
Dsj | Disjoint method |
Itb | Inter bath method |
Dsjitb | Disjoint + Inter bath method |
Default: CCE
Example:
Related variable: Config::order
Description:
Quantity to calculate the dynamics of the system.
You can specify this value via the "-q" command-line option.
Data Type: String
Options:
| Option | Description |
|---|---|
coherence | Coherence function |
dm | Density matrix |
Unit: arbitrary unit (a.u.)
Default: coherence
Example:
Related variable: Config::quantity
Description:
Order of the CCE method.
Data Type: Integer
Default: -
Example:
Related variable: Config::order
Description:
Magnetic field.
You can specify a magnetic field along the z-axis via the "-B" command-line option.
Data Type: Float or Float List
Unit: gauss (G)
Default: 0.0
Example:
Related variable: Config::bfield
Description:
Bath radius
Data Type: Float
Unit: angstrom
Default: -
Example:
Related variable: Config::rbath
Description:
Dipolar radius
Data Type: Float
Unit: angstrom
Default: -
Example:
Related variable: Config::rdip
Description:
Time interval.
Data Type: Float
Unit: ms
Default: -
Example:
Related variable: Config::deltat
Description:
Number of time steps.
Data Type: Integer
Default: -
Example:
Related variable: Config::nstep
Description:
Bath inner-cutoff radius.
Data Type: Float
Unit: angstrom
Default: 0.0
Example:
Related variable: Config::rbathcut
Description:
Dipolar inner-cutoff radius.
Data Type: Float
Unit: angstrom
Default: 0.0
Example:
Related variable: Config::rdipcut
Description:
Number of state templates to be generated.
You can specify this value via the "-N" command-line option.
Data Type: Integer
Options:
| Option | Description |
|---|---|
0 | No state template will be generated (Ensemble approach) |
>0 | State template will be generated (Single-sample approach) Mean-field effect will be automatically added |
Default: 0
Example:
Related Tags: seed
Related variable: Config::nstate
Description:
Seed for random number generator.
If you want to generate the same state templates, you should set the same seed value.
Data Type: Integer
Default: Time(NULL)
Example:
Related Tags: nstate
Related variable: Config::seed
Description:
File path of the qubit spatial configuration.
This tag is required when you use the qubit configuration file.
Also, this only supports for a single qubit system.
File format is the following :
[x] [y] [z]
example)
10.0 12.0 13.0 - x,y,z position of qubit in cartesian, angstrom
Data Type: String (File path)
Default: -
Example:
Related variable: Config::qubitfile
Related Tags: Qubit-related tags
Description:
File name including bath spin information, e.g. gyromagnetic ratio, spin number
File format is the following :
[Name] [SpinNumber] [Gyromagnetic ratio (rad/ms/G)]
example)
13C 0.5 6.728284
P1 0.5 -17608.597050
Data Type: String (File path)
Default: -
Example:
Related variable: Config::gyrofile
Description:
File name of the bath spatial configuration.
You can specify this value via the "-I" command-line option.
File format is the following :
[x] [y] [z] [Name]
example)
1.0 0.0 0.0 0.0 - Total line number
1.0 2.0 3.0 13C - x,y,z in cartesian, angstrom
4.0 5.0 6.0 P1 - Spin name should be the same to the name in gyrofile
Data Type: String (File path) or String List
Default: -
Example:
Related variable: Config::bathfile
Description:
Adjust the bath configuration.
If you want to adjust the bath configuration, you can set the bathadjust value.
Usually, this tag is required for multiple qubit calculation that wouldb have different bath configuration
Data Type: Double List
Default: -
Example:
Related variable: Config::bathadjust
Description:
File path of the principal axis of the bath spin.
This tag might require during paramagnetic defect bath simulation.
During PM defect bath simulation, if you don\'t give this file, the principal axes are automatically assigned.
You can specify this value via the "-a" command-line option.
File format is the following :
[Principal axis index]
example)
5.0 - The number of total line
1.0 - principal axis index
2.0 - :
3.0
3.0
Data Type: String (File path)
Default: -
Example:
Related tags: Defect
Related variable: Config::avaaxfile
Description:
File name of the bath state template.
This tag might require when you want to obtain the result for a certain set of initial bath state.
If the file path of the statefile doesn\'t exist, the program will automatically generate the state template.
You can specify this value via the "-s" command-line option.
File format is the following :
[SpinSubLevel]
example)
5.0 - The number of total line
-0.5 - Spin sublevel when S=1/2
0.5 - :
-0.5
-0.5
Data Type: String (File path)
Default: -
Example:
Related tags: nstate
Related variable: Config::statefile
Description:
File name of the additional bath spin state template.
This tag might require when you want to calculate paramagnetic defect bath.
Each bath state represent the additional bath spin state.
If the file path of the exstatefile doesn\'t exist, the program will automatically generate the state template.
You can specify this value via the "-S" command-line option.
File format is the following :
[SpinSubLevel]
example)
5.0 - The number of total line
-1.0 - Spin sublevel when S=1
0.0 - :
1.0
-1.0
Data Type: String (File path)
Default: -
Example:
Related tags: Defect
Related variable: Config::exstatefile
Description:
Total spin number of the qubit.
(Required when you use Hyperfine tensor file obtained by QUANTUM ESPRESSO)
Data Type: Double
Default: 1.0
Example:
Related Tags: hf_tensorfile CorrTotSpin
Related variable: Config::DefectTotSpin
Description:
Spin number correction
(Required when you use Hyperfine tensor file obtained by QUANTUM ESPRESSO)
Data Type: Double
Default: 0.0
Example:
Related Tags: hf_tensorfile DefectTotSpin
Related variable: Config::CorrTotSpin
Description:
Interaction tensor between qubit and bath spins can be determined by this option.
If you want to use the hyperfine tensor obtained from DFT calculation, you should set this option.
Options:
| Option | Description |
|---|---|
0 | No DFT hyperfine tensor (Point-dipole approximation) |
1 | Fermi-contact term + point-dipole tensor |
2 | DFT dipolar tensor |
3 | Fermi-contact term + DFT dipole tensor |
Default: 0
Example:
Related Tags: hf_tensorfile hf_cutoff hf_ignore_oor
Related variable: Config::hf_readmode
Description:
File name of the hyperfine tensor.
This tag is required when you use the hyperfine tensor obtained from DFT calculation.
File format is the following :
Data Type: String (File path)
Default: -
Example:
Related Tags: hf_readmode hf_cutoff hf_ignore_oor
Related variable: Config::hf_tensorfile
Description:
Removed
Data Type: Double
Default: 0.0
Example:
Related Tags: hf_tensorfile hf_readmode hf_ignore_oor
Related variable: Config::hf_cutoff
Description:
Even if the bath spin is within the specified range set in the hyperfine tensor,
if the code cannot find a matching spin relative position and spin tensor,
it may or may not raise an error depending on this option.
Data Type: Int
Options:
| Option | Description |
|---|---|
0 | Strict enforcement (no ignoring out-of-range spins) |
1 | Not strict (allows ignoring out-of-range spins) |
Default: 0
Example:
Related Tags: hf_tensorfile hf_readmode hf_cutoff
Related variable: Config::hf_ignore_oor
Description:
Quadrupole interaction tensor of bath spins can be set by this option.
If you want to use the Quadrupole tensor obtained from DFT calculation, you should set this option.
Options:
| Option | Description |
|---|---|
0 | No DFT quadrupole tensor |
1 | Removed option |
2 | Read quadrupole DFT file from qd_tensorfile |
3 | Read quadrupole DFT file from both qd_tensorfile and qd_tensorfile_woqubit cell_para is required (Strained structure) |
4 | Read quadrupole DFT file from both qd_tensorfile and qd_tensorfile_woqubit cell_para is required (Bubble type structure) |
Default: 0
Example:
Related Tags: qd_tensorfile qd_cutoff
Related variable: Config::qd_readmode
Description:
File name of the quadrupole tensor.
This tag is required when you use the quadrupole tensor obtained from DFT calculation.
File format is the following :
Data Type: String (File path)
Default: -
Example:
Related Tags: qd_readmode qd_cutoff qd_tensorfile_woqubit cell_para
Related variable: Config::qd_tensorfile
Description:
File name of the quadrupole tensor without qubit.
This would be useful for coherence simultion in the strained or bubble structure.
This tag is required when you use the quadrupole tensor obtained from DFT calculation.
File format is the following :
Data Type: String (File path)
Default: -
Example:
Related Tags: qd_readmode qd_cutoff qd_tensorfile cell_para
Related variable: Config::qd_tensorfile_woqubit
Description:
Lattice parameter of the strained or bubble structure.
This tag is required when you use the quadrupole tensor obtained from DFT calculation.
Data Type: Double List
Default: -
Unit: angstrom
Example:
Related Tags: qd_readmode qd_cutoff qd_tensorfile qd_tensorfile_woqubit
Related variable: Config::cell_para
Description:
Qubit information.
This tag is required to give the details of qubit information.
Data Type: Dictionary
Default: -
Example:
<Related variable: QubitArray struct, Qubit struct
Sub-tags:
Description:
Number of qubits in the system.
The number of qubit information in tag Qubit should be the same as this value.
Data Type: Integer
Default: -
Example:
Related variable: QubitArray::nqubit
Description:
Qubit information details, e.g. qubit name, spin number, gyro magnetic ratio, etc..
This tag is required to give the details of qubit information.
Data Type: Dictionary List
Default: -
Example:
Related variable: Qubit struct
Sub-tags:
Description:
Name of the qubit.
Data Type: String
Default: "q%d" e.g. "q1", "q2", "q3", ...
Example:
Related variable: Qubit::name
Parent-tags: Qubit
Description:
Spin number of the qubit.
Data Type: Float
Default: 1.0
Example:
Related variable: Qubit::spin
Parent-tags: Qubit
Description:
Gyromagnetic ratio of the qubit.
Data Type: Double
Unit: rad/ms/G
Default: -17608.597050
Example:
Related variable: Qubit::gyro
Parent-tags: Qubit
Description:
x,y,z position of the qubit in cartesian coordinates.
Data Type: Double List
Unit: angstrom
Default: -
Example:
Related variable: Qubit::xyz
Parent-tags: Qubit
Description:
Detuning frequency of the qubit.
Data Type: Double
Unit: kHz
Default: 0.0
Example:
Related variable: Qubit::detuning
Parent-tags: Qubit
Description:
Alpha state of the qubit.
Represents one of the effective spin states of the qubit.
Priority: psia > alphaidx > alphams.
This tag is ultimately applied to set QubitArray::psia (i.e. psia), unless it is overridden by a higher-priority tag
Data Type: Float
Default: 1.0
Example:
Related-tags: betams psia alphaidx
Related variable: Qubit::alphams QubitArray::psia
Parent-tags: Qubit
Description:
Beta state of the qubit.
One of the effective spin states of the qubit.
Priority: psib > betaidx > betams.
This tag is ultimately applied to set QubitArray::psib (i.e. psib), unless it is overridden by a higher-priority tag
Data Type: Float
Default: 0.0
Example:
Related-tags: alphams psib betaidx
Related variable: Qubit::betams QubitArray::psib
Parent-tags: Qubit
Description:
Interaction map between qubits.
This tag is required to define the interaction map between qubits, including its self interaction (e.g. Zero-field splitting).
Data Type: Dictionary List
Unit: kHz
Default: -
Example:
Related variable: QubitArray::intmap
Sub-tags:
Description:
Names of an interacting qubit pair.
This tag is required to define the interaction map for a specific qubit pair.
For zero-field splitting interactions, the qubit names must be identical. (e.g. ["q1","q1"] )
Data Type: String List
Default: -
Example:
Related tags: tensor
Related variable: QubitArray::intmap
Parent-tags: intmap
Description:
Interaction tensor.
This tag is required to define the interaction tensor for a specific qubit pair.
This tensor is used to calculate the interaction between qubits.
Data Type: Double 2D List (3x3)
Unit: kHz
Default: [[0.0,0.0,0.0],[0.0,0.0,0.0],[0.0,0.0,0.0]]
Example:
Related tags: between
Related variable: QubitArray::intmap
Parent-tags: intmap
Description:
Alpha state of the qubit in matrix representation.
One of the effective spin states of the qubit in matrix representation, simbol : |alpha⟩ .
Priority: psia > alphaidx > alphams.
Data Type: Double List
Default: - (If not entered, alphams state would be the )
Example:
Related tags: psib alphams alphaidx
Related variable: QubitArray::psia
Parent-tags: Qubit
Description:
Beta state of the qubit in matrix representation.
One of the effective spin states of the qubit in matrix representation, simbol : |beta⟩ .
Priority: psib > betaidx > betams.
Data Type: Double List
Default: -
Example:
Related tags: psia betams betaidx
Related variable: QubitArray::psib
Parent-tags: Qubit
Description:
Initial state of the qubit in matrix representation, symbol: |psi0⟩
This tag is used to define a specific initial state of the qubit.
If this tag is not provided, the initial state defaults to |psi0⟩ = |alpha⟩ + |beta⟩ .
Data Type: Double List
Default: -
Example:
Related variable: QubitArray::psi0
Parent-tags: Qubit
Description:
Overhauser field of the qubit.
This tag is required to compute spin dynamics including the Overhauser field of the qubit.
Data Type: Bool
Default: false
Example:
Related variable: QubitArray::overhaus
Parent-tags: Qubit
Description:
Alpha state of the qubit. (Adiabatic state of the qubit system)
Use this tag to assign the eigenvector of the diagonalized qubit Hamiltonian as the initial qubit state.
Priority: psia > alphaidx > alphams.
This tag is ultimately applied to set QubitArray::psia (i.e. psia), unless it is overridden by a higher-priority tag
Data Type: Int
Default: -1 (= None)
Example:
Related tags: betaidx psia alphams
Related variable: QubitArray::_alphaidx QubitArray::psia
Parent-tags: Qubit
Description:
Beta state of the qubit. (Adiabatic state of the qubit system)
Use this tag to assign the eigenvector of the diagonalized qubit Hamiltonian as the initial qubit state.
Priority: psib > betaidx > betams.
This tag is ultimately applied to set QubitArray::psib (i.e. psib), unless it is overridden by a higher-priority tag
Data Type: Int
Default: -1 (= None)
Example:
Related tags: alphams psib betams
Related variable: QubitArray::_betaidx QubitArray::psib
Parent-tags: Qubit
Description:
For CCE simulations with order ≥ 3, enabling this option allows all sub-clusters of the highest order to be included.
This leads to more stable and robust results, and may also reduce computation time.
Data Type: Bool
Default: true
Example:
Related variable: Cluster::addsubclus
Description:
Number of clusters for each CCE order.
This is useful for CCE simulations with order ≥ 3, leading tons of clusters
If the value is [0,0,0], it means that all clusters are included.
Data Type: Int List
Default: -
Example:
Related variable: Cluster::nk
Description:
Removed
Description:
Removed
Description:
Removed
Description:
Removed
Description:
Removed
Description:
Number of pulses in the pulse sequence.
This tag is required to define the number of pulses in the pulse sequence.
Removed
HahnEcho ? CPMG? Ramsey? when?
Data Type: Int
Default: -
Example:
Related variable: Pulse::npulse
Description:
Name of the pulse sequence.
Removed
Description:
Detailed information of paramagnetic (PM) defect bath can be provided by this tag.
Data Type: Dictionary List
Default: -
Example:
Related variable: DefectArray struct Defect struct
Sub-tags:
Description:
Name of the paramagnetic defect.
Data Type: String
Default: -
Example:
Related variable: Defect::dfname
Parent-tags: Defect
Description:
If apprx is set to false, the electron and nuclear spins of the paramagnetic defect are clusterized separately.
This corresponds to a conventional CCE simulation for all spins.
If apprx is set to true, the electron and nuclear spins are treated as one set,
resulting in a simulation based on the CCE-NeNn method.
Data Type: Bool
Default: true
Example:
Related variable: Defect::apprx
Parent-tags: Defect
Description:
Number of on-site nuclear spins of the paramagnetic defect.
Data Type: Int
Default: 0
Example:
Related variable: DefectArray::naddspins Defect::naddspin
Parent-tags: Defect
Description:
Number of possible principal axes of the paramagnetic defect.
Data Type: Int
Default: 0
Example:
Related variable: Defect::navaax DefectArray::paxes
Parent-tags: Defect
Description:
Name of on-site nuclear spins of the paramagnetic defect.
The number of types should be the same as naddspin.
Data Type: String List
Default: -
Example:
Related variable: Defect::types
Parent-tags: Defect
Description:
Spin numbers of the on-site nuclear spins of the paramagnetic defect.
The number of spins should be the same as naddspin.
Data Type: Float List
Default: -
Example:
Related variable: Defect::spins
Parent-tags: Defect
Description:
Gyromagnetic ratio of the on-site nuclear spins of the paramagnetic defect.
The number of gyros should be the same as naddspin.
Data Type: Double List
Unit: rad/ms/G
Default: -
Example:
Related variable: Defect::gyros
Parent-tags: Defect
Description:
Quadrupole moment (eQ) values of the on-site nuclear spins of the paramagnetic defect.
The number of eQ values should be the same as naddspin.
Data Type: Double List
Unit: millibarn × 10^1 m^2 = 10^-30 m^2
Default: [0.0 , ..]
Example:
Related variable: Defect::eqs
Parent-tags: Defect
Description:
Relative x,y,z position of on-site nuclear spins of the paramagnetic defect over the electron spin position.
The number of rxyzs should be the same as " naddspin x navaax "
Data Type: 2D List
Unit: angstrom
Default: [0.0, 0.0, 0.0]
Example:
Related variable: Defect::rxyzs
Parent-tags: Defect
Description:
The hyperfine interaction between on-site nuclear spins and the electron spin associated with a paramagnetic defect.
The number of hypf should be the same as " naddspin x navaax "
Data Type: 2D List
Unit: MHz
Default: -
Example:
Related variable: Defect::hypf
Parent-tags: Defect
Description:
The electric field gradient tensors of the paramagnetic defect.
The number of efg should be the same as " naddspin x navaax "
Data Type: 2D List
Unit: Hartree/Bohr^2
Default: -
Example:
Related variable: Defect::efg
Parent-tags: Defect
Description:
The zero-field splitting tensors of the electron spin associated with a paramagnetic defect.
The number of zfs should be the same as " navaax "
Data Type: 2D List
Unit: MHz
Default: -
Example:
Related variable: Defect::zfs
Parent-tags: Defect
Description:
Detuning frequencies that will be applied to the electron spin associated with the paramagnetic defect.
The number of detuning should be the same as " navaax "
This tag is used to approximate the spin interaction tensors related to the paramagnetic defect,
e.g.,
![\[ \vec{S} \cdot \mathbf{A} \cdot \vec{I} \approx \Delta m_I S_z \]](form_0_dark.png)
.
Data Type: 2D List
Unit: MHz
Default: -
Example:
Related variable: Defect::detuning
Parent-tags: Defect
Description:
The output file can be saved in different ways.
Options:
"all" : Saves all coherence functions for each cluster and each state. "normal" : Saves coherence functions for each state only. Data Type: String
Default: "normal"
Example:
Related variable: Output::savemode
Description:
Output file name prefix.
"outfile_..._wiDiv" is the final result of the coherence function.
"outfile_..._noDiv" is the result without dividing the final coherence function into those obtained from its sub-clusters.
You can specify this value via the "-o" command-line option.
Data Type: String
Default: -
Example:
Related variable: Output::outfile
1.13.2