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* refactoring code to make it easier to compute energy. Test required for 3D vortex states. * rough draft of energy_calc() function * modifying energy calculation to use slightly less energy, we should modify for AST's and recommend AST's for use of this calculation in the future. * adding changes to gauge application functions. * adding derive function and implementing it for energy calculation * added laplacian functions * fixing laplacian functions * updating unit test to include angular momentum calculation * adding unit test for derive() function * adding julia energy script * adding new energy calculation methods * adding new energy calc script with derivatives. * working on energy calculation * adding *working* energy calculations in gpue * fixing bug with phase imprinting process. Still largescale error in energy calc * setting default mask size to 0 to prevent spontaneous seg faults * modifying julia calculation script to read in Params.dat file * adding meory check for energy calculation * fixing memory errors in unit tests
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,133 @@ | ||
| using DelimitedFiles | ||
| using FFTW | ||
|
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| function derive(data, dim, dx) | ||
| out = Array{Complex,2}(undef,size(data,1), size(data,2)) | ||
| dim2 = dim+1 | ||
| if dim2 == 3 | ||
| dim2 = 1 | ||
| end | ||
| for i = 1:size(data,dim) | ||
| for j = 1:size(data,dim2) | ||
| #println(j,'\t',i) | ||
| if (dim == 1) | ||
| if (i == size(data,dim)) | ||
| out[i,j] = (data[1, j] - data[i, j])/dx | ||
| else | ||
| out[i,j] = (data[i + 1, j] - data[i, j])/dx | ||
| end | ||
| else | ||
| if (i == size(data,dim)) | ||
| out[j,i] = (data[j,1] - data[j,i])/dx | ||
| else | ||
| out[j,i] = (data[j,i + 1] - data[j,i])/dx | ||
| end | ||
| end | ||
| end | ||
| end | ||
| return out | ||
| end | ||
|
|
||
| # We are calculating the energy to check <Psi|H|Psi> | ||
| function calculate_energy(wfc, H_k, H_r, Ax, Ay, g, xDim, yDim, dx, dy) | ||
| hbar = 1.05457148e-34 | ||
| omega = 0.6 | ||
| omegaX = 6.283 | ||
|
|
||
| # Creating momentum and conjugate wavefunctions | ||
| wfc_k = fft(wfc) | ||
| wfc_c = conj(wfc) | ||
|
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| # Finding the momentum and real-space energy terms | ||
| energy_k = wfc_c.*ifft((H_k) .* wfc_k) | ||
| energy_r = wfc_c.* (H_r).* wfc | ||
| energy_i = wfc_c.* (0.5*g*abs2.(wfc)).* wfc | ||
|
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| energy_l = wfc_c.*(im*hbar*(Ax.*derive(wfc,1,dx) + Ay.*derive(wfc,2,dy))) | ||
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| # Integrating over all space | ||
| energy_if = 0 | ||
| energy_lf = 0 | ||
| energy_kf = 0 | ||
| energy_rf = 0 | ||
| for i = 1:xDim*yDim | ||
| energy_if += real(energy_i[i])*dx*dy | ||
| energy_rf += real(energy_r[i])*dx*dy | ||
| energy_lf += real(energy_l[i])*dx*dy | ||
| energy_kf += real(energy_k[i])*dx*dy | ||
| end | ||
|
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||
| println("Kinetic energy:", "\t\t\t", energy_kf) | ||
| println("Potential energy:", "\t\t", energy_rf) | ||
| println("Internal energy:", "\t\t", energy_if) | ||
| println("Angular Momentum energy:", '\t', energy_lf) | ||
| println("Total energy:", "\t\t\t", energy_kf+energy_if+energy_rf+energy_lf) | ||
|
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| end | ||
|
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| # Read in param.cfg file | ||
| function calculate(param_file::String, data_dir::String) | ||
| parameters = Dict() | ||
|
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| for line in readlines(data_dir*param_file) | ||
| if line != "[Params]" | ||
| tmp = split(line,"=") | ||
| parameters[tmp[1]] = tmp[2] | ||
| end | ||
| end | ||
|
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||
| xDim = parse(Int64, parameters["xDim"]) | ||
| yDim = parse(Int64, parameters["yDim"]) | ||
| dx = parse(Float64, parameters["dx"]) | ||
| dy = parse(Float64, parameters["dy"]) | ||
|
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| omega = parse(Float64, parameters["omega"]) | ||
| omegaX = parse(Float64, parameters["omegaX"]) | ||
|
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| g = parse(Float64, parameters["gDenConst"]) | ||
|
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| Ax = readdlm(data_dir*"Ax_0") | ||
| Ay = readdlm(data_dir*"Ay_0") | ||
| K = readdlm(data_dir*"K_0") | ||
| V = readdlm(data_dir*"V_0") | ||
|
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| Ax = reshape(Ax, xDim, yDim) | ||
| Ay = reshape(Ay, xDim, yDim) | ||
| K = reshape(K, xDim, yDim) | ||
| V = reshape(V, xDim, yDim) | ||
|
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| start = 0 | ||
| ende = parse(Int64, parameters["esteps"]) | ||
| endg = parse(Int64, parameters["gsteps"]) | ||
| incr = parse(Int64, parameters["printSteps"]) | ||
|
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| # Ground State Evolution | ||
| println("Starting imaginary time energy calculation") | ||
| for i = start:incr:endg | ||
| wfc = readdlm(data_dir*"wfc_0_const_"*string(i)) + | ||
| readdlm(data_dir*"wfc_0_consti_"*string(i))*im | ||
| println(data_dir*"wfc_0_const_"*string(i), '\t', | ||
| data_dir*"wfc_0_consti_"*string(i)) | ||
| wfc = reshape(wfc, xDim, yDim) | ||
| calculate_energy(wfc, K, V, Ax, Ay, g, xDim, yDim, dx, dy) | ||
| println() | ||
| end | ||
|
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| println() | ||
|
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| # Ground State Evolution | ||
| println("Starting real time energy calculation") | ||
| for i = start:incr:ende | ||
| wfc = readdlm(data_dir*"wfc_ev_"*string(i)) + | ||
| readdlm(data_dir*"wfc_evi_"*string(i))*im | ||
| println(data_dir*"wfc_0_const_"*string(i), '\t', | ||
| data_dir*"wfc_0_consti_"*string(i)) | ||
| wfc = reshape(wfc, xDim, yDim) | ||
| calculate_energy(wfc, K, V, Ax, Ay, g, xDim, yDim, dx, dy) | ||
| println() | ||
| end | ||
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| end | ||
|
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| calculate("Params.dat", "../data/") |
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