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Major bugfixes - fmincon still fails.

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Karthik 2024-11-22 00:04:27 +01:00
parent 9577bafff4
commit a9beb317c9
10 changed files with 49 additions and 43 deletions
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12
Dipolar-Gas-Simulator/+Scripts/run_locally.m
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@ -74,21 +74,21 @@ OptionsStruct.TrapPotentialType = 'None';
OptionsStruct.NumberOfGridPoints = [128, 128]; OptionsStruct.NumberOfGridPoints = [128, 128];
OptionsStruct.Dimensions = [100, 100]; OptionsStruct.Dimensions = [100, 100];
OptionsStruct.TimeStepSize = 100E-6; % in s OptionsStruct.TimeStepSize = 500E-6; % in s
OptionsStruct.MinimumTimeStepSize = 1E-5; % in s OptionsStruct.MinimumTimeStepSize = 1E-5; % in s
OptionsStruct.TimeCutOff = 2E6; % in s OptionsStruct.TimeCutOff = 1E6; % in s
OptionsStruct.EnergyTolerance = 5E-10; OptionsStruct.EnergyTolerance = 5E-10;
OptionsStruct.ResidualTolerance = 1E-04; OptionsStruct.ResidualTolerance = 1E-04;
OptionsStruct.NoiseScaleFactor = 4; OptionsStruct.NoiseScaleFactor = 4;
OptionsStruct.MaxIterations = 20; OptionsStruct.MaxIterations = 20;
OptionsStruct.VariationalWidth = 5.7; OptionsStruct.VariationalWidth = 5.5;
OptionsStruct.WidthLowerBound = 0.2; OptionsStruct.WidthLowerBound = 0.2;
OptionsStruct.WidthUpperBound = 20; OptionsStruct.WidthUpperBound = 12;
OptionsStruct.WidthCutoff = 1e-3; OptionsStruct.WidthCutoff = 1e-2;
OptionsStruct.PlotLive = true; OptionsStruct.PlotLive = true;
OptionsStruct.JobNumber = 1; OptionsStruct.JobNumber = 2;
OptionsStruct.RunOnGPU = false; OptionsStruct.RunOnGPU = false;
OptionsStruct.SaveData = true; OptionsStruct.SaveData = true;
OptionsStruct.SaveDirectory = './Data_StripePhase'; OptionsStruct.SaveDirectory = './Data_StripePhase';

23
Dipolar-Gas-Simulator/+Scripts/run_on_cluster.m
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@ -9,7 +9,7 @@
% as = ((as/add)*Params.add)/Params.a0 % as = ((as/add)*Params.add)/Params.a0
% Critical point: 102.5133; Triangular phase: 98.0676; Stripe phase: 100.0289; Honeycomb phase: 101.9903 % Critical point: 102.5133; Triangular phase: 98.0676; Stripe phase: 100.0289; Honeycomb phase: 101.9903
%{
%% - Create Variational2D and Calculator object with specified options %% - Create Variational2D and Calculator object with specified options
OptionsStruct = struct; OptionsStruct = struct;
@ -32,9 +32,9 @@ OptionsStruct.ResidualTolerance = 1E-04;
OptionsStruct.NoiseScaleFactor = 4; OptionsStruct.NoiseScaleFactor = 4;
OptionsStruct.MaxIterations = 20; OptionsStruct.MaxIterations = 20;
OptionsStruct.VariationalWidth = 5.7; OptionsStruct.VariationalWidth = 4;
OptionsStruct.WidthLowerBound = 0.2; OptionsStruct.WidthLowerBound = 0.2;
OptionsStruct.WidthUpperBound = 20; OptionsStruct.WidthUpperBound = 12;
OptionsStruct.WidthCutoff = 1e-3; OptionsStruct.WidthCutoff = 1e-3;
OptionsStruct.PlotLive = false; OptionsStruct.PlotLive = false;
@ -51,7 +51,7 @@ solver.Potential = pot.trap();
%-% Run Solver %-% %-% Run Solver %-%
[Params, Transf, psi, V, VDk] = solver.run(); [Params, Transf, psi, V, VDk] = solver.run();
%}
%% - Create Variational2D and Calculator object with specified options %% - Create Variational2D and Calculator object with specified options
OptionsStruct = struct; OptionsStruct = struct;
@ -64,7 +64,7 @@ OptionsStruct.ScatteringLength = 100.0289;
OptionsStruct.TrapFrequencies = [10, 10, 72.4]; OptionsStruct.TrapFrequencies = [10, 10, 72.4];
OptionsStruct.TrapPotentialType = 'None'; OptionsStruct.TrapPotentialType = 'None';
OptionsStruct.NumberOfGridPoints = [256, 256]; OptionsStruct.NumberOfGridPoints = [128, 128];
OptionsStruct.Dimensions = [100, 100]; OptionsStruct.Dimensions = [100, 100];
OptionsStruct.TimeStepSize = 100E-6; % in s OptionsStruct.TimeStepSize = 100E-6; % in s
OptionsStruct.MinimumTimeStepSize = 1E-5; % in s OptionsStruct.MinimumTimeStepSize = 1E-5; % in s
@ -74,10 +74,10 @@ OptionsStruct.ResidualTolerance = 1E-04;
OptionsStruct.NoiseScaleFactor = 4; OptionsStruct.NoiseScaleFactor = 4;
OptionsStruct.MaxIterations = 20; OptionsStruct.MaxIterations = 20;
OptionsStruct.VariationalWidth = 5.7; OptionsStruct.VariationalWidth = 5;
OptionsStruct.WidthLowerBound = 0.2; OptionsStruct.WidthLowerBound = 0.2;
OptionsStruct.WidthUpperBound = 20; OptionsStruct.WidthUpperBound = 12;
OptionsStruct.WidthCutoff = 1e-3; OptionsStruct.WidthCutoff = 1e-2;
OptionsStruct.PlotLive = false; OptionsStruct.PlotLive = false;
OptionsStruct.JobNumber = 2; OptionsStruct.JobNumber = 2;
@ -93,7 +93,7 @@ solver.Potential = pot.trap();
%-% Run Solver %-% %-% Run Solver %-%
[Params, Transf, psi, V, VDk] = solver.run(); [Params, Transf, psi, V, VDk] = solver.run();
%{
%% - Create Variational2D and Calculator object with specified options %% - Create Variational2D and Calculator object with specified options
OptionsStruct = struct; OptionsStruct = struct;
@ -116,9 +116,9 @@ OptionsStruct.ResidualTolerance = 1E-04;
OptionsStruct.NoiseScaleFactor = 4; OptionsStruct.NoiseScaleFactor = 4;
OptionsStruct.MaxIterations = 20; OptionsStruct.MaxIterations = 20;
OptionsStruct.VariationalWidth = 5.7; OptionsStruct.VariationalWidth = 6.5;
OptionsStruct.WidthLowerBound = 0.2; OptionsStruct.WidthLowerBound = 0.2;
OptionsStruct.WidthUpperBound = 20; OptionsStruct.WidthUpperBound = 30;
OptionsStruct.WidthCutoff = 1e-3; OptionsStruct.WidthCutoff = 1e-3;
OptionsStruct.PlotLive = false; OptionsStruct.PlotLive = false;
@ -135,3 +135,4 @@ solver.Potential = pot.trap();
%-% Run Solver %-% %-% Run Solver %-%
[Params, Transf, psi, V, VDk] = solver.run(); [Params, Transf, psi, V, VDk] = solver.run();
%}

10
Dipolar-Gas-Simulator/+VariationalSolver2D/@Calculator/calculateChemicalPotential.m
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@ -13,20 +13,20 @@ function muchem = calculateChemicalPotential(~,psi,Params,VParams,Transf,VDk,V)
Phi = real(ifftn(frho.*VDk)); Phi = real(ifftn(frho.*VDk));
Eddi = (Params.gdd*Phi.*abs(psi).^2)/(sqrt(2*pi)*VParams.ell); Eddi = (Params.gdd*Phi.*abs(psi).^2)/(sqrt(2*pi)*VParams.ell);
%Kinetic energy % Kinetic energy
Ekin = KEop.*abs(fftn(psi)*normfac).^2; Ekin = KEop.*abs(fftn(psi)*normfac).^2;
Ekin = trapz(Ekin(:))*Transf.dkx*Transf.dky/(2*pi)^2; Ekin = trapz(Ekin(:))*Transf.dkx*Transf.dky/(2*pi)^2;
%Potential energy % Potential energy
Epot = V.*abs(psi).^2; Epot = V.*abs(psi).^2;
%Contact interactions % Contact interactions
Eint = g_eff*abs(psi).^4; Eint = g_eff*abs(psi).^4;
%Quantum fluctuations % Quantum fluctuations
Eqf = gamma_eff*abs(psi).^5; Eqf = gamma_eff*abs(psi).^5;
%Total energy % Total energy
muchem = Ekin + Ez*Params.N + trapz(Epot(:) + Eint(:) + Eddi(:) + Eqf(:))*Transf.dx*Transf.dy; % muchem = Ekin + Ez*Params.N + trapz(Epot(:) + Eint(:) + Eddi(:) + Eqf(:))*Transf.dx*Transf.dy; %
muchem = muchem / Params.N; %Only use if psi is normalized to N muchem = muchem / Params.N; %Only use if psi is normalized to N
end end

2
Dipolar-Gas-Simulator/+VariationalSolver2D/@Calculator/calculateTotalEnergy.m
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@ -11,7 +11,7 @@ function E = calculateTotalEnergy(~,psi,Params,VParams,Transf,VDk,V)
% DDIs % DDIs
frho = fftn(abs(psi).^2); frho = fftn(abs(psi).^2);
Phi = real(ifftn(frho.*VDk)); Phi = real(ifftn(frho.*VDk));
Eddi = 0.5*Params.gdd*Phi.*abs(psi).^2/(sqrt(2*pi)*VParams.ell);% Eddi = 0.5*Params.gdd*Phi.*abs(psi).^2/(sqrt(2*pi)*VParams.ell);
Eddi = trapz(Eddi(:))*Transf.dx*Transf.dy; Eddi = trapz(Eddi(:))*Transf.dx*Transf.dy;
% Kinetic energy % Kinetic energy

10
Dipolar-Gas-Simulator/+VariationalSolver2D/@DipolarGas/DipolarGas.m
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@ -22,7 +22,8 @@ classdef DipolarGas < handle & matlab.mixin.Copyable
VariationalWidth; VariationalWidth;
WidthLowerBound; WidthLowerBound;
WidthUpperBound; WidthUpperBound;
WidthCutoff; VariationalWidthTolerance;
VariationalEnergyTolerance;
Calculator; Calculator;
@ -77,7 +78,9 @@ classdef DipolarGas < handle & matlab.mixin.Copyable
@(x) assert(isnumeric(x) && isscalar(x) && (x > 0))); @(x) assert(isnumeric(x) && isscalar(x) && (x > 0)));
addParameter(p, 'WidthUpperBound', 12,... addParameter(p, 'WidthUpperBound', 12,...
@(x) assert(isnumeric(x) && isscalar(x) && (x > 0))); @(x) assert(isnumeric(x) && isscalar(x) && (x > 0)));
addParameter(p, 'WidthCutoff', 1e-2,... addParameter(p, 'VariationalWidthTolerance', 1e-2,...
@(x) assert(isnumeric(x) && isscalar(x) && (x > 0)));
addParameter(p, 'VariationalEnergyTolerance', 1e-2,...
@(x) assert(isnumeric(x) && isscalar(x) && (x > 0))); @(x) assert(isnumeric(x) && isscalar(x) && (x > 0)));
addParameter(p, 'JobNumber', 1,... addParameter(p, 'JobNumber', 1,...
@(x) assert(isnumeric(x) && isscalar(x) && (x > 0))); @(x) assert(isnumeric(x) && isscalar(x) && (x > 0)));
@ -113,7 +116,8 @@ classdef DipolarGas < handle & matlab.mixin.Copyable
this.VariationalWidth = p.Results.VariationalWidth; this.VariationalWidth = p.Results.VariationalWidth;
this.WidthLowerBound = p.Results.WidthUpperBound; this.WidthLowerBound = p.Results.WidthUpperBound;
this.WidthUpperBound = p.Results.WidthUpperBound; this.WidthUpperBound = p.Results.WidthUpperBound;
this.WidthCutoff = p.Results.WidthCutoff; this.VariationalWidthTolerance = p.Results.VariationalWidthTolerance;
this.VariationalEnergyTolerance = p.Results.VariationalEnergyTolerance;
this.PlotLive = p.Results.PlotLive; this.PlotLive = p.Results.PlotLive;
this.JobNumber = p.Results.JobNumber; this.JobNumber = p.Results.JobNumber;

11
Dipolar-Gas-Simulator/+VariationalSolver2D/@DipolarGas/propagateWavefunction.m
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@ -31,10 +31,6 @@ function [psi, Observ] = propagateWavefunction(this, psi, Params, VParams, Trans
gamma_eff = Params.gammaQF * (sqrt(2/5)/(pi^(3/4)*VParams.ell^(3/2))); gamma_eff = Params.gammaQF * (sqrt(2/5)/(pi^(3/4)*VParams.ell^(3/2)));
Ez = (0.25/VParams.ell^2) + (0.25*Params.gz*VParams.ell^2); Ez = (0.25/VParams.ell^2) + (0.25*Params.gz*VParams.ell^2);
pb = Helper.ProgressBar();
fprintf('\n')
pb.run('Propagating wavefunction in imaginary time: ');
while t_idx < Params.sim_time_cut_off while t_idx < Params.sim_time_cut_off
% kin % kin
@ -60,7 +56,7 @@ function [psi, Observ] = propagateWavefunction(this, psi, Params, VParams, Trans
muchem = this.Calculator.calculateChemicalPotential(psi,Params,VParams,Transf,VDk,V); muchem = this.Calculator.calculateChemicalPotential(psi,Params,VParams,Transf,VDk,V);
%Plotting loop % Intermittent saving and plotting
if mod(t_idx,500) == 0 if mod(t_idx,500) == 0
% Change in Energy % Change in Energy
@ -108,7 +104,6 @@ function [psi, Observ] = propagateWavefunction(this, psi, Params, VParams, Trans
break break
end end
t_idx=t_idx+1; t_idx=t_idx+1;
pb.run(100*t_idx/Params.sim_time_cut_off);
end end
% Change in Energy % Change in Energy
@ -124,6 +119,6 @@ function [psi, Observ] = propagateWavefunction(this, psi, Params, VParams, Trans
% Chemical potential % Chemical potential
Observ.mucVec = [Observ.mucVec muchem]; Observ.mucVec = [Observ.mucVec muchem];
pb.run(' - Run Completed!'); disp('Run Completed!');
clear pb.run
end end

9
Dipolar-Gas-Simulator/+VariationalSolver2D/@DipolarGas/run.m
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@ -18,6 +18,7 @@ function [Params, Transf, psi, V, VDk] = run(this)
% Relative cutoffs % Relative cutoffs
VParams.ellcutoff = Params.ellcutoff; VParams.ellcutoff = Params.ellcutoff;
VParams.evarcutoff = Params.evarcutoff;
% --- Initialize --- % --- Initialize ---
mkdir(sprintf(this.SaveDirectory)) mkdir(sprintf(this.SaveDirectory))
@ -34,7 +35,7 @@ function [Params, Transf, psi, V, VDk] = run(this)
t_idx = 1; % Start at t = 0; t_idx = 1; % Start at t = 0;
[~,V,VDk] = this.initialize(Params,VParams,Transf); % Recalculate VDk with new value for the variational parameter, keep new psi at the end of loop to increase likelihood of faster convergence [~,V,VDk] = this.initialize(Params,VParams,Transf); % Recalculate Psi,VDk with new value for the variational parameter
% --- Adding some noise --- % --- Adding some noise ---
% Noise added in every iteration to ensure it is not stuck in some local minimum % Noise added in every iteration to ensure it is not stuck in some local minimum
@ -57,8 +58,9 @@ function [Params, Transf, psi, V, VDk] = run(this)
ells = [ells VParams.ell]; ells = [ells VParams.ell];
relelldiff = abs(ells(nn+1)-ells(nn))/ells(nn); relelldiff = abs(ells(nn+1)-ells(nn))/ells(nn);
E_vs_iter = [E_vs_iter E_Var(VParams.ell)]; E_vs_iter = [E_vs_iter E_Var(VParams.ell)];
relevardiff = abs(E_vs_iter(nn+1)-E_vs_iter(nn))/E_vs_iter(nn);
save(sprintf(strcat(this.SaveDirectory, '/Run_%03i/psi_gs_%i.mat'),Params.njob),'psi','Observ','Transf','Params','VDk','V','VParams'); save(sprintf(strcat(this.SaveDirectory, '/Run_%03i/psi_gs_%i.mat'),Params.njob,nn),'psi','Observ','Transf','Params','VDk','V','VParams');
%Plotting %Plotting
if this.PlotLive if this.PlotLive
@ -70,9 +72,10 @@ function [Params, Transf, psi, V, VDk] = run(this)
drawnow drawnow
end end
if relelldiff < Params.ellcutoff if relelldiff < Params.ellcutoff && relevardiff < Params.evarcutoff
break break
end end
end end
VParams.ells = ells; VParams.ells = ells;

3
Dipolar-Gas-Simulator/+VariationalSolver2D/@DipolarGas/setupParameters.m
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@ -61,7 +61,8 @@ function [Params] = setupParameters(this)
Params.ell_upper = this.WidthUpperBound; Params.ell_upper = this.WidthUpperBound;
% Relative cutoffs % Relative cutoffs
Params.ellcutoff = this.WidthCutoff; Params.ellcutoff = this.VariationalWidthTolerance;
Params.evarcutoff = this.VariationalEnergyTolerance;
% ================ Parameters defined by those above ================ % % ================ Parameters defined by those above ================ %

2
Dipolar-Gas-Simulator/+VariationalSolver2D/@DipolarGas/setupWavefunction.m
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@ -1,5 +1,7 @@
function [psi] = setupWavefunction(~,Params,Transf) function [psi] = setupWavefunction(~,Params,Transf)
format long
X = Transf.X; X = Transf.X;
Y = Transf.Y; Y = Transf.Y;

4
Dipolar-Gas-Simulator/bwhpc_matlab_gpe_sim_gpu.slurm
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@ -5,10 +5,10 @@
# Request number of nodes and GPU for job # Request number of nodes and GPU for job
#SBATCH --nodes=1 #SBATCH --nodes=1
#SBATCH --ntasks-per-node=1 #SBATCH --ntasks-per-node=1
#SBATCH --gres=gpu:A100:1 #SBATCH --gres=gpu:A40:1
#SBATCH --mem=8G #SBATCH --mem=8G
# Estimated wallclock time for job # Estimated wallclock time for job
#SBATCH --time=16:00:00 #SBATCH --time=03:00:00
#SBATCH --job-name=simulation #SBATCH --job-name=simulation
#SBATCH --error=simulation.err #SBATCH --error=simulation.err
#SBATCH --output=simulation.out #SBATCH --output=simulation.out