Latest modified scripts to generate phase diagram

Dipolar-Gas-Simulator/+Scripts/run_hybrid_worker_for_phase_boundary.m

@@ -53,16 +53,16 @@ function run_hybrid_worker_for_phase_boundary(batchParams, batchIdx)
             OptionsStruct.TrapPotentialType       = 'Harmonic';
     
             OptionsStruct.NumberOfGridPoints      = [128, 256, 128];
-            OptionsStruct.Dimensions              = [30, 50, 30];
+            OptionsStruct.Dimensions              = [40, 80, 40];
             OptionsStruct.UseApproximationForLHY  = true;
             OptionsStruct.IncludeDDICutOff        = true;
-            OptionsStruct.CutoffType              = 'CustomCylindrical';
+            OptionsStruct.CutoffType              = 'Cylindrical';
-            OptionsStruct.CustomCylindricalCutOffRadius = 12;
+            OptionsStruct.SimulationMode          = 'ImaginaryTimeEvolution'; % 'ImaginaryTimeEvolution' | 'RealTimeEvolution' | 'EnergyMinimization'
-            OptionsStruct.CustomCylindricalCutOffHeight = 10;
+            OptionsStruct.GradientDescentMethod   = 'NonLinearCGD';           % 'HeavyBall' | 'NonLinearCGD' 
-            OptionsStruct.SimulationMode          = 'ImaginaryTimeEvolution';
+            OptionsStruct.MaxIterationsForGD      = 15000;
-            OptionsStruct.TimeStepSize            = 5E-4;
+            OptionsStruct.TimeStepSize            = 1E-3;            % in s
-            OptionsStruct.MinimumTimeStepSize     = 2E-6;
+            OptionsStruct.MinimumTimeStepSize     = 1E-6;            % in s
-            OptionsStruct.TimeCutOff              = 1E5;
+            OptionsStruct.TimeCutOff              = 1E6;             % in s
             OptionsStruct.EnergyTolerance         = 5E-10;
             OptionsStruct.ResidualTolerance       = 1E-05;
             OptionsStruct.NoiseScaleFactor        = 0.010;

Dipolar-Gas-Simulator/+Scripts/run_locally.m

@@ -549,7 +549,11 @@ SaveDirectory = './Results/Data_3D/AnisotropicTrap/TiltedDipoles45';
 JobNumber     = 0;
 Plotter.visualizeGSWavefunction(SaveDirectory, JobNumber)
 %%
-SaveDirectory = './Results/Data_3D/GradientDescent/Phi020/aS_090_theta_020_phi_000_N_100000';
+SaveDirectory = './Results/Data_3D/GradientDescent/aS_088_theta_000_phi_000_N_750000';
+JobNumber     = 0;
+Plotter.visualizeGSWavefunction(SaveDirectory, JobNumber)
+%%
+SaveDirectory = './Results/Data_3D/PhaseDiagram/ImagTimePropagation/aS_9.458000e+01_theta_000_phi_000_N_304167';
 JobNumber     = 0;
 Plotter.visualizeGSWavefunction(SaveDirectory, JobNumber)
 %%
@@ -588,7 +592,11 @@ end
 
 %%
 SaveDirectory = './Results/Data_3D/GradientDescent/';
-JobNumber     = 1;
+JobNumber     = 0;
+Plotter.visualizeGSWavefunction(SaveDirectory, JobNumber)
+%%
+SaveDirectory = './Results/Data_3D/ImagTimeProp/';
+JobNumber     = 0;
 Plotter.visualizeGSWavefunction(SaveDirectory, JobNumber)
 
 %% Visualize phase diagram
@@ -619,8 +627,11 @@ grid on;
 
 %% Density modulation determination
 
-SaveDirectory = './Results/Data_3D/GradientDescent/Phi030/aS_079_theta_030_phi_000_N_100000';
+% SaveDirectory = './Results/Data_3D/GradientDescent/Phi020/aS_090_theta_020_phi_000_N_100000';
-JobNumber     = 0;
+% JobNumber     = 0;
+
+SaveDirectory = './Results/Data_3D/PhaseDiagram';
+JobNumber     = 1;
 
 % Load data
 Data          = load(sprintf(horzcat(SaveDirectory, '/Run_%03i/psi_gs.mat'),JobNumber),'psi','Params','Transf','Observ');
@@ -670,7 +681,7 @@ function ModulationFlag = determineDensityModulation(psi, Params, Transf)
     smoothedProfile = smooth(densityProfile, 10);
     
     % Step 2: Compute the residual (original - smoothed)
-    residual        = densityProfile - smoothedProfile; % We do this 
+    residual        = densityProfile - smoothedProfile;
     
     % Step 3: Compute the Fourier Transform of the residual
     N               = length(residual);
@@ -679,9 +690,11 @@ function ModulationFlag = determineDensityModulation(psi, Params, Transf)
     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
     
+    P1              = P1(15:end);
+
     % 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
+    threshold       = 500;           % This can be adjusted based on the expected modulation strength
     peakValue       = max(P1);
     
     if peakValue > threshold
@@ -690,3 +703,60 @@ function ModulationFlag = determineDensityModulation(psi, Params, Transf)
         ModulationFlag = false;  % Indicates otherwise
     end
 end
+
+%% Generate lists
+
+% Set display format
+format longG
+
+% Generate the lists
+list1 = linspace(1E5, 5E6, 25);
+list2 = linspace(80, 105, 25);
+
+% Convert to strings with no scientific notation
+str_list1 = compose('%.0f', list1);
+str_list2 = compose('%.2f', list2);
+
+% Join as space-separated strings
+row1 = strjoin(str_list1', ' ');
+row2 = strjoin(str_list2', ' ');
+
+% Display results
+disp(row1)
+disp(row2)
+
+%% Phase diagram for untilted case
+N = [1E5, 3.04E5, 5.08E5, 7.125E5, 9.16E5, 1.12E6, 1.325E6, 1.529E6, ...
+     1.733E6, 1.9375E6, 2.141E6, 2.345E6, 2.55E6, 2.75E6, 2.95E6, ...
+     3.1625E6, 3.367E6, 3.57E6, 3.775E6, 3.979E6, 4.183E6, 4.3875E6, ...
+     4.591E6, 4.795E6, 5E6];
+
+as_LB = [87.29, 93.54, NaN, NaN, NaN, NaN, NaN, NaN, NaN, NaN, NaN, NaN, ...
+         NaN, NaN, NaN, NaN, NaN, NaN, NaN, NaN, NaN, NaN, NaN, NaN, NaN];
+
+as_UB = [88.33, 94.58, NaN, NaN, NaN, NaN, NaN, NaN, NaN, NaN, NaN, NaN, ...
+         NaN, NaN, NaN, NaN, NaN, NaN, NaN, NaN, NaN, NaN, NaN, NaN, NaN];
+
+% Filter only rows with non-NaN data
+valid_idx = ~isnan(as_LB) & ~isnan(as_UB);
+N_valid = N(valid_idx);
+LB_valid = as_LB(valid_idx);
+UB_valid = as_UB(valid_idx);
+
+% Create shaded area between LB and UB
+x_fill = [N_valid, fliplr(N_valid)];
+y_fill = [LB_valid, fliplr(UB_valid)];
+
+% Plot settings
+figure(1);
+set(gcf,'Position',[100 100 950 750])
+fill(x_fill, y_fill, [0.8 0.8 1], 'EdgeColor', 'none'); % Light blue shade
+% Axes settings
+set(gca, 'XScale', 'log');
+xlim([1E4, 1E7]);
+ylim([79, 106]);
+xlabel('Atom number', 'Interpreter', 'latex', 'FontSize', 16);
+ylabel('Scattering length $a_s$ ($a_0$)', 'Interpreter', 'latex', 'FontSize', 16);
+grid on;
+set(gca,'FontSize',16,'Box','On','Linewidth',2);
+

Dipolar-Gas-Simulator/+Scripts/run_on_cluster.m

@@ -1,33 +1,33 @@
 OptionsStruct = struct;
 
-OptionsStruct.NumberOfAtoms           = 90000;
+OptionsStruct.NumberOfAtoms           = 5E7;
 OptionsStruct.DipolarPolarAngle       = deg2rad(0);
 OptionsStruct.DipolarAzimuthAngle     = 0;
-OptionsStruct.ScatteringLength        = 85;
+OptionsStruct.ScatteringLength        = 102;
 
 OptionsStruct.TrapFrequencies         = [50, 20, 150];
 OptionsStruct.TrapPotentialType       = 'Harmonic';
 
 OptionsStruct.NumberOfGridPoints      = [128, 256, 128];
-OptionsStruct.Dimensions              = [30, 50, 30];
+OptionsStruct.Dimensions              = [40, 80, 40];
 OptionsStruct.UseApproximationForLHY  = true;
 OptionsStruct.IncludeDDICutOff        = true;
 OptionsStruct.CutoffType              = 'Cylindrical';
 OptionsStruct.SimulationMode          = 'ImaginaryTimeEvolution'; % 'ImaginaryTimeEvolution' | 'RealTimeEvolution' | 'EnergyMinimization'
 OptionsStruct.GradientDescentMethod   = 'NonLinearCGD';           % 'HeavyBall' | 'NonLinearCGD' 
 OptionsStruct.MaxIterationsForGD      = 15000;
-OptionsStruct.TimeStepSize            = 5E-4;            % in s
+OptionsStruct.TimeStepSize            = 1E-3;            % in s
-OptionsStruct.MinimumTimeStepSize     = 2E-6;            % in s
+OptionsStruct.MinimumTimeStepSize     = 1E-6;            % in s
-OptionsStruct.TimeCutOff              = 1E6;             % in s
+OptionsStruct.TimeCutOff              = 1E4;             % in s
 OptionsStruct.EnergyTolerance         = 5E-10;
 OptionsStruct.ResidualTolerance       = 1E-05;
 OptionsStruct.NoiseScaleFactor        = 0.010;
 
-OptionsStruct.PlotLive                = false;
+OptionsStruct.PlotLive                = true;
 OptionsStruct.JobNumber               = 0;
-OptionsStruct.RunOnGPU                = true;
+OptionsStruct.RunOnGPU                = false;
 OptionsStruct.SaveData                = true;
-OptionsStruct.SaveDirectory           = './Results/Data_3D/GradientDescent';
+OptionsStruct.SaveDirectory           = './Results/Data_3D/ImagTimeProp';
 options                               = Helper.convertstruct2cell(OptionsStruct);
 
 sim                                   = Simulator.DipolarGas(options{:});

Dipolar-Gas-Simulator/+Simulator/@DipolarGas/DipolarGas.m

@@ -162,7 +162,7 @@ classdef DipolarGas < handle & matlab.mixin.Copyable
 
     methods
         function set.TimeStepSize(this, val)
-            assert(val > 1e-06, 'Not time efficient to compute for time steps smaller than 1 microsecond!');
+            assert(val > 1E-9, 'Not time efficient to compute for time steps smaller than 1 nanosecond!');
             this.TimeStepSize = val;
         end
         function ret = get.TimeStepSize(this)
@@ -176,7 +176,6 @@ classdef DipolarGas < handle & matlab.mixin.Copyable
             ret = this.TimeCutOff;
         end
         function set.NumberOfAtoms(this, val)
-            assert(val <= 1E6, '!!Not time efficient to compute for atom numbers larger than 1,000,000!!');
             this.NumberOfAtoms = val;
         end
         function ret = get.NumberOfAtoms(this)

Dipolar-Gas-Simulator/Results/Data_3D/GradientDescent/CleanUp.ps1

@@ -1,27 +0,0 @@
-$root = "C:\Users\Karthik\Documents\GitRepositories\Calculations\Dipolar-Gas-Simulator\Results\Data_3D\GradientDescent\Phi020"
-
-# Step 1: Delete all files except 'psi_gs.mat'
-Get-ChildItem -Path $root -Recurse -File -Force |
-Where-Object { $_.Name -ne "psi_gs.mat" } |
-ForEach-Object {
-    try {
-        Remove-Item -Path $_.FullName -Force -ErrorAction Stop
-        Write-Output "Deleted: $($_.FullName)"
-    } catch {
-        Write-Warning "Failed to delete: $($_.FullName)"
-    }
-}
-
-# Step 2: Delete all empty directories (deepest first)
-Get-ChildItem -Path $root -Recurse -Directory -Force |
-Sort-Object FullName -Descending |
-ForEach-Object {
-    if (-not (Get-ChildItem -Path $_.FullName -Force)) {
-        try {
-            Remove-Item -Path $_.FullName -Force -ErrorAction Stop
-            Write-Output "Deleted empty folder: $($_.FullName)"
-        } catch {
-            Write-Warning "Failed to delete folder: $($_.FullName)"
-        }
-    }
-}

Dipolar-Gas-Simulator/Results/Data_3D/GradientDescent/IdentifyMissingFiles.ps1

@@ -1,41 +0,0 @@
-$root = "C:\Users\Karthik\Documents\GitRepositories\Calculations\Dipolar-Gas-Simulator\Results\Data_3D\GradientDescent\Phi030"
-
-# Define parameter ranges
-$SCATTERING_LENGTH_RANGE = @(79.0..90.0)
-$POLAR_ANGLE_RANGE = @(30.0)
-$AZIMUTHAL_ANGLE_RANGE = @(0.0)
-$NUM_ATOMS_LIST = @(50000, 55000, 60000, 65000, 70000, 75000, 80000, 85000, 90000, 95000, 100000, 105000)
-
-# Utility function to format floating point values as zero-padded 3-digit integers
-function Format-Value($value) {
-    return "{0:D3}" -f [int]($value * 1)
-}
-
-# Generate all valid folder names
-$expectedFolders = @()
-foreach ($aS in $SCATTERING_LENGTH_RANGE) {
-    $aS_str = Format-Value $aS
-    foreach ($theta in $POLAR_ANGLE_RANGE) {
-        $theta_str = Format-Value $theta
-        foreach ($phi in $AZIMUTHAL_ANGLE_RANGE) {
-            $phi_str = Format-Value $phi
-            foreach ($N in $NUM_ATOMS_LIST) {
-                $folderName = "aS_${aS_str}_theta_${theta_str}_phi_${phi_str}_N_${N}"
-                $expectedFolders += $folderName
-            }
-        }
-    }
-}
-
-# Get actual folders in the root directory
-$actualFolders = Get-ChildItem -Path $root -Directory -Force | Select-Object -ExpandProperty Name
-
-# Compare and find missing folders
-$missingFolders = $expectedFolders | Where-Object { $_ -notin $actualFolders }
-
-# Output missing folders
-Write-Host "Missing folders:"
-$missingFolders | ForEach-Object { Write-Host $_ }
-
-# Optional: Save to a file
-$missingFolders | Out-File -FilePath "$root\missing_folders.txt" -Encoding UTF8

Dipolar-Gas-Simulator/submit_jobs_for_phase_boundary.sh

@@ -1,10 +1,10 @@
 # ----------- Define scan ranges -----------
 
 # 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]"
+SCATTERING_LENGTH_RANGE="[82.0 84.0 86.0 88.0 90.0 92.0 94.0 96.0 98.0 100.0]"
-POLAR_ANGLE_RANGE="[20.0]"
+POLAR_ANGLE_RANGE="[0.0]"
 AZIMUTHAL_ANGLE_RANGE="[0.0]"
-NUM_ATOMS_LIST="[50000 140000 220000 310000 400000 480000 570000 660000 740000 830000 920000 1000000]"
+NUM_ATOMS_LIST="[50000 500000 950000 1400000 1850000 2300000 2750000 3200000 3650000 4100000 4550000 5000000]"
 CHUNK_SIZE=4
 
 # ----------- Count total combinations for SLURM array -----------