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New scripts to determine phase transition boundary between modulated and unmodulated state

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Karthik 2025-05-06 19:21:54 +02:00
parent 7c71ea063e
commit 838a752180
8 changed files with 288 additions and 12 deletions
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47
Dipolar-Gas-Simulator/+Scripts/determineDensityModulation.m Normal file
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@ -0,0 +1,47 @@
function [ModulationFlag] = determineDensityModulation(psi, Params, Transf)
% Axes scaling and coordinates in micrometers
x = Transf.x * Params.l0 * 1e6;
dx = x(2)-x(1);
% Compute probability density |psi|^2
n = abs(psi).^2;
nyz = squeeze(trapz(n*dx,1));
densityProfile = sum(nyz,2);
% We need to first smoothen the density profile and subtract the smoothened profile from the
% original density profile to -
% 1. Remove the dominant low-frequency content.
% 2. Isolate the high-frequency components (like a sinusoidal modulation).
% FFT of the residual then highlights the periodic part, making the
% modulation easy to detect.
% Step 1: Smooth the density profile (Gaussian smoothing)
smoothedProfile = smooth(densityProfile, 10);
% Step 2: Compute the residual (original - smoothed)
residual = densityProfile - smoothedProfile; % We do this
% Step 3: Compute the Fourier Transform of the residual
N = length(residual);
Y = fft(residual);
P2 = abs(Y/N); % Two-sided spectrum
P1 = P2(1:N/2+1); % Single-sided spectrum
P1(2:end-1) = 2*P1(2:end-1); % Correct for the energy in the negative frequencies
% Step 4: Check for significant peaks in the Fourier spectrum
% We check if the peak frequency is above a certain threshold
threshold = 1E-3; % This can be adjusted based on the expected modulation strength
peakValue = max(P1);
if peakValue > threshold
ModulationFlag = true; % Indicates sinusoidal modulation
else
ModulationFlag = false; % Indicates otherwise
end
end

115
Dipolar-Gas-Simulator/+Scripts/run_hybrid_worker_for_phase_boundary.m Normal file
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function run_hybrid_worker_for_phase_boundary(batchParams, batchIdx)
% Set up local cluster for parallel pool
cluster = parcluster('local');
nprocs = str2double(getenv('SLURM_CPUS_PER_TASK'));
if isnan(nprocs), nprocs = feature('numcores'); end
tmpdir = fullfile(getenv('TMPDIR'), sprintf('matlab_job_%d', batchIdx));
if ~exist(tmpdir, 'dir'); mkdir(tmpdir); end
cluster.JobStorageLocation = tmpdir;
pool = parpool(cluster, nprocs);
nJobs = size(batchParams, 1);
parfor k = 1:nJobs
% Unpack parameter tuple
initial_a_s = batchParams(k, 1);
theta_deg = batchParams(k, 2);
phi_deg = batchParams(k, 3);
N_atoms = batchParams(k, 4);
theta_rad = deg2rad(theta_deg);
phi_rad = deg2rad(phi_deg);
adjusted_a_s = initial_a_s;
% Create unique save directory
jobName = sprintf('aS_%03d_theta_%03d_phi_%03d_N_%d', initial_a_s, theta_deg, phi_deg, N_atoms);
saveDir = fullfile('./Results/Data_3D/GradientDescent', jobName);
if ~exist(saveDir, 'dir')
mkdir(saveDir);
end
srcFile = './Results/Data_3D/GradientDescent/psi_init.mat';
if exist(srcFile, 'file')
copyfile(srcFile, fullfile(saveDir, 'psi_init.mat'));
end
MaxAttempts = 10;
SuccessFlag = false;
AttemptCount = 0;
while ~SuccessFlag && AttemptCount < MaxAttempts
AttemptCount = AttemptCount + 1;
% Options for this run
OptionsStruct = struct;
OptionsStruct.NumberOfAtoms = N_atoms;
OptionsStruct.DipolarPolarAngle = theta_rad;
OptionsStruct.DipolarAzimuthAngle = phi_rad;
OptionsStruct.ScatteringLength = adjusted_a_s;
OptionsStruct.TrapFrequencies = [50, 20, 150];
OptionsStruct.TrapPotentialType = 'Harmonic';
OptionsStruct.NumberOfGridPoints = [128, 256, 128];
OptionsStruct.Dimensions = [30, 50, 30];
OptionsStruct.UseApproximationForLHY = true;
OptionsStruct.IncludeDDICutOff = true;
OptionsStruct.CutoffType = 'CustomCylindrical';
OptionsStruct.CustomCylindricalCutOffRadius = 12;
OptionsStruct.CustomCylindricalCutOffHeight = 10;
OptionsStruct.SimulationMode = 'ImaginaryTimeEvolution';
OptionsStruct.TimeStepSize = 5E-4;
OptionsStruct.MinimumTimeStepSize = 2E-6;
OptionsStruct.TimeCutOff = 1E5;
OptionsStruct.EnergyTolerance = 5E-10;
OptionsStruct.ResidualTolerance = 1E-05;
OptionsStruct.NoiseScaleFactor = 0.010;
OptionsStruct.PlotLive = false;
OptionsStruct.JobNumber = 0;
OptionsStruct.RunOnGPU = true;
OptionsStruct.SaveData = true;
OptionsStruct.SaveDirectory = saveDir;
options = Helper.convertstruct2cell(OptionsStruct);
sim = Simulator.DipolarGas(options{:});
pot = Simulator.Potentials(options{:});
sim.Potential = pot.trap();
NumberOfOutputs = 5;
try
[Params, Transf, psi, ~, ~, stats] = Helper.runWithProfiling(@() sim.run(), NumberOfOutputs, saveDir);
if Scripts.determineDensityModulation(psi, Params, Transf)
SuccessFlag = true;
runDir = fullfile(saveDir, sprintf('Run_%03d', OptionsStruct.JobNumber));
psiFile = fullfile(runDir, 'psi_gs.mat');
if exist(psiFile, 'file')
Scripts.saveUpdatedScatteringLength(psiFile, adjusted_a_s, AttemptCount);
else
warning('Expected file %s not found. Cannot save final a_s.', psiFile);
end
else
adjusted_a_s = adjusted_a_s - 0.2; % Tweak as per your needs
end
catch ME
fprintf('ERROR in job %d (attempt %d):\n%s\n', k, AttemptCount, getReport(ME, 'extended'));
adjusted_a_s = adjusted_a_s - 0.2;
end
end
if SuccessFlag
fprintf('Batch %d | Job %d: a_s = %.2f, theta = %d°, phi = %d°, N = %d | Time = %.2f s\n', ...
batchIdx, k, adjusted_a_s, theta_deg, phi_deg, N_atoms, stats.runtime);
else
fprintf('Batch %d | Job %d FAILED after %d tries.\n', batchIdx, k, MaxAttempts);
end
end
delete(pool);
end

32
Dipolar-Gas-Simulator/+Scripts/run_hybrid_worker_for_phase_boundary_wrapper.m Normal file
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@ -0,0 +1,32 @@
function run_hybrid_worker_for_phase_boundary_wrapper(batchIdx)
a_s_list = parse_environmental_variable('SCATTERING_LENGTH_RANGE', 85); % Scattering length list
theta = parse_environmental_variable('POLAR_ANGLE_RANGE', 0); % Single polar angle
phi = parse_environmental_variable('AZIMUTHAL_ANGLE_RANGE', 0); % Single azimuthal angle
N_atoms_list = parse_environmental_variable('NUM_ATOMS_LIST', 90000); % Atom number list
chunkSize = str2double(getenv('CHUNK_SIZE'));
% Validate matching list lengths
if numel(a_s_list) ~= numel(N_atoms_list)
error('Length of a_s_list and N_atoms_list must match.');
end
totalJobs = numel(a_s_list);
totalBatches = ceil(totalJobs / chunkSize);
if batchIdx > totalBatches
error('Batch index %d exceeds total batches (%d)', batchIdx, totalBatches);
end
firstIdx = (batchIdx - 1) * chunkSize + 1;
lastIdx = min(batchIdx * chunkSize, totalJobs);
% Construct the batch parameters
batchParams = zeros(lastIdx - firstIdx + 1, 4); % Columns: a_s, theta, phi, N_atoms
for i = 1:size(batchParams, 1)
idx = firstIdx + i - 1;
batchParams(i, :) = [a_s_list(idx), theta, phi, N_atoms_list(idx)];
end
% Call worker with this batch of parameters
Scripts.run_hybrid_worker_for_phase_boundary(batchParams, batchIdx);
end

2
Dipolar-Gas-Simulator/+Scripts/run_hybrid_worker_wrapper.m
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@ -20,7 +20,7 @@ function run_hybrid_worker_wrapper(batchIdx)
% Call worker with this batch of parameters
batchParams = paramGrid(firstIdx:lastIdx, :);
Scripts.run_hybrid_worker(batchParams, batchIdx);
Scripts.run_hybrid_worker_for_phase_boundary(batchParams, batchIdx);
end
function vals = parse_environmental_variable(varName, default)

82
Dipolar-Gas-Simulator/+Scripts/run_locally.m
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@ -549,13 +549,13 @@ SaveDirectory = './Results/Data_3D/AnisotropicTrap/TiltedDipoles45';
JobNumber = 0;
Plotter.visualizeGSWavefunction(SaveDirectory, JobNumber)
%%
SaveDirectory = './Results/Data_3D/GradientDescent/Phi050/aS_089_theta_050_phi_000_N_100000';
SaveDirectory = './Results/Data_3D/GradientDescent/Phi020/aS_090_theta_020_phi_000_N_100000';
JobNumber = 0;
Plotter.visualizeGSWavefunction(SaveDirectory, JobNumber)
%%
% Parameters you can set before the loop
N = 165000;
theta = 30.0;
N = 100000;
theta = 20.0;
phi = 0;
JobNumber = 0;
@ -592,7 +592,7 @@ JobNumber = 1;
Plotter.visualizeGSWavefunction(SaveDirectory, JobNumber)
%% Visualize phase diagram
load('phase_diagram_matrix_theta_30.mat')
load('./Results/Data_3D/GradientDescent/phase_diagram_matrix_theta_30.mat')
PhaseDiagramMatrix = M;
ScatteringLengths = SCATTERING_LENGTH_RANGE;
NumberOfAtoms = NUM_ATOMS_LIST * 1E-5;
@ -616,3 +616,77 @@ xlabel('Number of Atoms (x 10^5)', 'Interpreter', 'tex', FontSize=16);
ylabel('Scattering Length (a0)', FontSize=16);
% title('Zero-temperature Phase Diagram for \theta = 0', 'Interpreter', 'tex', FontSize=16);
grid on;
%% Density modulation determination
SaveDirectory = './Results/Data_3D/GradientDescent/Phi030/aS_079_theta_030_phi_000_N_100000';
JobNumber = 0;
% Load data
Data = load(sprintf(horzcat(SaveDirectory, '/Run_%03i/psi_gs.mat'),JobNumber),'psi','Params','Transf','Observ');
Params = Data.Params;
Transf = Data.Transf;
Observ = Data.Observ;
if isgpuarray(Data.psi)
psi = gather(Data.psi);
else
psi = Data.psi;
end
if isgpuarray(Data.Observ.residual)
Observ.residual = gather(Data.Observ.residual);
else
Observ.residual = Data.Observ.residual;
end
ModulationFlag = determineDensityModulation(psi, Params, Transf);
if ModulationFlag
disp('The state is modulated');
else
disp('The state is not modulated');
end
function ModulationFlag = determineDensityModulation(psi, Params, Transf)
% Axes scaling and coordinates in micrometers
x = Transf.x * Params.l0 * 1e6;
dx = x(2)-x(1);
% Compute probability density |psi|^2
n = abs(psi).^2;
nyz = squeeze(trapz(n*dx,1));
densityProfile = sum(nyz,2);
% We need to first smoothen the density profile and subtract the smoothened profile from the
% original density profile to -
% 1. Remove the dominant low-frequency content.
% 2. Isolate the high-frequency components (like a sinusoidal modulation).
% FFT of the residual then highlights the periodic part, making the
% modulation easy to detect.
% Step 1: Smooth the density profile (Gaussian smoothing)
smoothedProfile = smooth(densityProfile, 10);
% Step 2: Compute the residual (original - smoothed)
residual = densityProfile - smoothedProfile; % We do this
% Step 3: Compute the Fourier Transform of the residual
N = length(residual);
Y = fft(residual);
P2 = abs(Y/N); % Two-sided spectrum
P1 = P2(1:N/2+1); % Single-sided spectrum
P1(2:end-1) = 2*P1(2:end-1); % Correct for the energy in the negative frequencies
% Step 4: Check for significant peaks in the Fourier spectrum
% We check if the peak frequency is above a certain threshold
threshold = 1E-3; % This can be adjusted based on the expected modulation strength
peakValue = max(P1);
if peakValue > threshold
ModulationFlag = true; % Indicates sinusoidal modulation
else
ModulationFlag = false; % Indicates otherwise
end
end

11
Dipolar-Gas-Simulator/+Scripts/run_on_cluster.m
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@ -13,21 +13,26 @@ OptionsStruct.Dimensions = [30, 50, 30];
OptionsStruct.UseApproximationForLHY = true;
OptionsStruct.IncludeDDICutOff = true;
OptionsStruct.CutoffType = 'Cylindrical';
OptionsStruct.SimulationMode = 'EnergyMinimization'; % 'ImaginaryTimeEvolution' | 'RealTimeEvolution' | 'EnergyMinimization'
OptionsStruct.SimulationMode = 'ImaginaryTimeEvolution'; % 'ImaginaryTimeEvolution' | 'RealTimeEvolution' | 'EnergyMinimization'
OptionsStruct.GradientDescentMethod = 'NonLinearCGD'; % 'HeavyBall' | 'NonLinearCGD'
OptionsStruct.MaxIterationsForGD = 15000;
OptionsStruct.TimeStepSize = 5E-4; % in s
OptionsStruct.MinimumTimeStepSize = 2E-6; % in s
OptionsStruct.TimeCutOff = 1E6; % in s
OptionsStruct.EnergyTolerance = 5E-10;
OptionsStruct.ResidualTolerance = 1E-05;
OptionsStruct.NoiseScaleFactor = 0.010;
OptionsStruct.PlotLive = false;
OptionsStruct.JobNumber = 0;
OptionsStruct.RunOnGPU = true;
OptionsStruct.SaveData = true;
OptionsStruct.SaveDirectory = './Results/Data_3D/GradientDescent'; % './Results/Data_3D/AnisotropicTrap/Tilted0'
OptionsStruct.SaveDirectory = './Results/Data_3D/GradientDescent';
options = Helper.convertstruct2cell(OptionsStruct);
sim = Simulator.DipolarGas(options{:});
pot = Simulator.Potentials(options{:});
sim.Potential = pot.trap(); % + pot.repulsive_chopstick();
sim.Potential = pot.trap();
%-% Run Simulation %-%
NumberOfOutputs = 5;

3
Dipolar-Gas-Simulator/+Scripts/saveUpdatedScatteringLength.m Normal file
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@ -0,0 +1,3 @@
function saveUpdatedScatteringLength(filename, final_a_s, num_attempts)
save(filename, 'final_a_s', 'num_attempts');
end

4
Dipolar-Gas-Simulator/submit_jobs.sh
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@ -2,9 +2,9 @@
# Use space-separated floating-point/integer values
SCATTERING_LENGTH_RANGE="[79.0 80.0 81.0 82.0 83.0 84.0 85.0 86.0 87.0 88.0 89.0 90.0]"
POLAR_ANGLE_RANGE="[20.0 30.0 40.0 50.0]"
POLAR_ANGLE_RANGE="[0.0 20.0 30.0]"
AZIMUTHAL_ANGLE_RANGE="[0.0]"
NUM_ATOMS_LIST="[50000 55000 60000 65000 70000 75000 80000 85000 90000 95000 100000 105000]"
NUM_ATOMS_LIST="[50000 55000 60000 65000 70000 75000 80000 85000 90000 95000 100000 105000 110000 115000 120000 125000 130000 135000 140000 145000 150000 155000 160000 165000]"
CHUNK_SIZE=4
# ----------- Count total combinations for SLURM array -----------