remove parallelization over points in test script; add crosstest for …

…user defined field

cued/utility/params_parser.py

@@ -22,7 +22,7 @@ def __combine_parameters(self, UP):
 
         # build dictionary of all parameters, exclude t_pdf_densmat, points_to_path and parameters of Gabor transformation
         excl_set = {'__weakref__', '__doc__', '__dict__', '__module__',"t_pdf_densmat","parallelize_over_points",'gabor_gaussian_center','gabor_window_width'}
-        
+
         self.user_params = sorted(UP.__dict__.keys() - excl_set)
         self.t_pdf_densmat = np.array([-100, 0, 50, 100])*CoFa.fs_to_au   # Time points for printing density matrix
         if hasattr(UP, 'parallelize_over_points'):
@@ -35,8 +35,8 @@ def __combine_parameters(self, UP):
             self.gabor_gaussian_center = np.array(UP.gabor_gaussian_center)*CoFa.fs_to_au
         if hasattr(UP,'gabor_window_width'):
             self.gabor_window_width = np.array(UP.gabor_window_width)*CoFa.fs_to_au
-            
-            
+
+
         # build list of parameter lists
         self.number_of_combinations = 1
         self.params_lists = []
@@ -178,13 +178,13 @@ def __optional(self, UP):
             self.E0_ort = 0
         if 'chirp_ort' in UP:
             self.chirp_ort = UP['chirp_ort']*CoFa.THz_to_au          # Pulse chirp frequency
-        else: 
+        else:
             self.chirp_ort = 0
         if 'sigma_ort' in UP:
             self.sigma_ort = UP['sigma_ort']*CoFa.fs_to_au           # Gaussian pulse width
-        else: 
+        else:
             self.sigma_ort = 1
-        if 'phase_ort' in UP:                
+        if 'phase_ort' in UP:
             self.phase_ort = UP['phase_ort']                         # Carrier-envelope phase
         else:
             self.phase_ort = 0
@@ -277,7 +277,7 @@ def __optional(self, UP):
             if 'first_order' in UP:
                 self.first_order = UP['first_order']
 
-            self.second_order = False 
+            self.second_order = False
             if 'second_order' in UP:
                 self.second_order = UP['second_order']
 
@@ -354,7 +354,7 @@ def __optional(self, UP):
         self.do_fock = False
         if 'do_fock' in UP:
             self.do_fock = UP['do_fock']
-        
+
         if self.do_fock == True:  # split_paths = True and parallelize_over_points = False as default for Fock calculations
             if not 'split_paths' in UP:
                 self.split_paths = True

tests/05_gapped_Dirac_Nk1_10_Nk2_2_semiclassics_split_anom/params.py

@@ -45,16 +45,3 @@ class params:
     save_anom               = True
     user_out                = False
     save_latex_pdf          = False
-    parallelize_over_points = True
-    parallelize_over_points = True
-    parallelize_over_points = True
-    parallelize_over_points = True
-    parallelize_over_points = True
-    parallelize_over_points = True
-    parallelize_over_points = True
-    parallelize_over_points = True
-    parallelize_over_points = True
-    parallelize_over_points = True
-    parallelize_over_points = True
-    parallelize_over_points = True
-    parallelize_over_points = True

tests/18_Semiconductor_Nk1_50_Nk2_length_user_efield/params.py

@@ -42,4 +42,4 @@ class params:
     solver                  = '2band'
     fourier_window_function = 'hann'
     user_out                = False
-    save_latex_pdf          = True
+    save_latex_pdf          = False

tests/18_Semiconductor_Nk1_50_Nk2_length_user_efield/runscript.py

@@ -42,7 +42,7 @@ def run(system):
 	E0 = 1e-1                        # MV/cm
 	sigma = 20                       # fs
 	params.electric_field_function_in_path = make_gaussian(E0, sigma)
-	params.electric_field_function_ortho = make_gaussian(0, sigma)
+	params.electric_field_function_ortho = make_gaussian(0, sigma) # orthogonal field is zero
 	sbe_solver(system, params)
 
 

tests/36_crosstest_user_defined_E_field_against_test_03/params.py

@@ -0,0 +1,40 @@
+# Input parameters for SBE.py
+import numpy as np
+
+
+class params:
+    # System parameters
+    #########################################################################
+    e_fermi           = 0.0                      # Fermi energy in eV
+    temperature       = 0.0                      # Temperature in eV
+
+    # Model Hamiltonian parameters
+    # Brillouin zone parameters
+    ##########################################################################
+    BZ_type           = 'rectangle'              # rectangle or hexagon
+    Nk1               = 50                       # Number of kpoints in each of the paths
+    Nk2               = 4                        # Number of paths
+    length_BZ_E_dir   = 5.0                      # length of BZ in E-field direction
+    length_BZ_ortho   = 0.2                      # length of BZ orthogonal to E-field direction
+    angle_inc_E_field = 0                        # incoming angle of the E-field in degree
+    dk_order          = 8                        # order for numerical derivative of density matrix
+
+    # Driving field parameters
+    ##########################################################################
+    f                 = 25.0                     # Pulse frequency (THz)
+
+    # Time scales (all units in femtoseconds)
+    ##########################################################################
+    T1                = 1000                     # Phenomenological diagonal damping time
+    T2                = 1                        # Phenomenological polarization damping time
+    t0                = -1000                    # Start time *pulse centered @ t=0, use t0 << 0
+    dt                = 0.05                     # Time step
+
+    # Flags for testing and features
+    ##########################################################################
+    gauge                   = 'length'           # Gauge of the system
+    solver                  = '2band'
+    fourier_window_function = 'gaussian'
+    gaussian_window_width   = 50
+    user_out                = False
+    save_latex_pdf          = False

tests/36_crosstest_user_defined_E_field_against_test_03/runscript.py

@@ -0,0 +1,50 @@
+from params import params
+
+from numba import njit
+import numpy as np
+import cued.hamiltonian
+from cued.main import sbe_solver
+from cued.utility import ConversionFactors as CoFa
+
+def make_electric_field_in_path(E0, f, sigma, chirp, phase):
+    """
+    Creates a jitted version of the electric field for fast use inside a solver
+    """
+    @njit
+    def electric_field(t):
+        '''
+        Returns the instantaneous driving pulse field
+        '''
+        # Non-pulse
+        # return E0*np.sin(2.0*np.pi*w*t)
+        # Chirped Gaussian pulse
+        return E0*np.exp(-t**2/sigma**2) \
+            * np.sin(2.0*np.pi*f*t*(1 + chirp*t) + phase)
+
+    return electric_field
+
+
+def dirac():
+	A = 0.1974      # Fermi velocity
+
+	dirac_system = cued.hamiltonian.BiTe(C0=0, C2=0, A=A, R=0, mz=0)
+
+	return dirac_system
+
+def run(system):
+
+	E0                = 5.00*CoFa.MVpcm_to_au                     # Pulse amplitude (MV/cm)
+	f                 = 25.0*CoFa.THz_to_au                     # Pulse frequency (THz)
+	chirp             = 0.00                     # Pulse chirp ratio (chirp = c/w) (THz)
+	sigma             = 50.0*CoFa.fs_to_au                     # Gaussian pulse width (femtoseconds)
+	phase             = 0.0
+
+	params.electric_field_function_in_path = make_electric_field_in_path(E0, f, sigma, chirp, phase)
+	params.electric_field_function_ortho = make_electric_field_in_path(0, f, sigma, chirp, phase) # orthogonal field is zero
+
+	sbe_solver(system, params)
+
+	return 0
+
+if __name__ == "__main__":
+	run(dirac())

tests/test_script.py

@@ -210,30 +210,7 @@ def import_params(filename_params):
     if hasattr(params, 'MPI_NUM_PROCS'):
         current_mpi_num_procs = params.MPI_NUM_PROCS
     else:
-        if params.params().gauge == "velocity":
-            if hasattr(params, 'split_paths'):
-                if params.params().split_paths != True:
-                    num_ranks = params.params().Nk1 * params.params().Nk2
-                    os.system("echo '    parallelize_over_points = True' >> "+filename_params)
-                else:
-                    num_ranks = params.params().Nk2
-            elif hasattr(params, 'do_fock'):
-                if params.params().do_fock != True:
-                    num_ranks = params.params().Nk1 * params.params().Nk2
-                    os.system("echo '    parallelize_over_points = True' >> "+filename_params)
-                else:
-                    num_ranks = params.params().Nk2
-            else:
-                num_ranks = params.params().Nk1 * params.params().Nk2
-                os.system("echo '    parallelize_over_points = True' >> "+filename_params)
-        else:
-            num_ranks = params.params().Nk2                
-
-        if num_ranks < default_mpi_jobs:
-            current_mpi_num_procs = num_ranks
-        else:
-            current_mpi_num_procs = default_mpi_jobs
-    print(f"MG - Debug: Used {current_mpi_num_procs} ranks for {filename_params}")
+        current_mpi_num_procs = default_mpi_jobs
     if hasattr(params, 'NUM_TESTED_ORDERS'):
         current_tested_orders = params.NUM_TESTED_ORDERS
     else: