BinPo v1.0

emanuelm33 · Aug 25, 2022 · f3f0e4f · f3f0e4f
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diff --git a/BPexamples/Ex4.1-4.2_preproc-scpotential.pdf b/BPexamples/Ex4.1-4.2_preproc-scpotential.pdf
diff --git a/BPexamples/Ex4.3.1_bands.pdf b/BPexamples/Ex4.3.1_bands.pdf
diff --git a/BPexamples/Ex4.3.2_energy_slices.pdf b/BPexamples/Ex4.3.2_energy_slices.pdf
diff --git a/BPexamples/Ex4.3.3_orb-decomp-env-wfs.pdf b/BPexamples/Ex4.3.3_orb-decomp-env-wfs.pdf
diff --git a/BPexamples/Ex4.4_comp-experiments.pdf b/BPexamples/Ex4.4_comp-experiments.pdf
diff --git a/BPexamples/ExApD_fixed-back-edensity.pdf b/BPexamples/ExApD_fixed-back-edensity.pdf
diff --git a/BPexamples/ExApE_Nk-convergence.pdf b/BPexamples/ExApE_Nk-convergence.pdf
diff --git a/WFolder/KTO_hr.dat b/WFolder/KTO_hr.dat
diff --git a/WFolder/STO_hr.dat b/WFolder/STO_hr.dat
diff --git a/config_files/bands.yaml b/config_files/bands.yaml
@@ -0,0 +1,98 @@
+# input file for 'BP-bands.py' component
+#==================INPUT=========================
+---
+BAND_STRUCTURE :
+                   identifier : "ktoC_3"
+                   path : "XGX"
+                   number_of_kpoints : 1600 
+                   reference_kpoint : "G"              
+                   Total_Hk_method : 'vectorized'
+                   num_bands : 50
+                   bands_task : 1
+                   initial_plane : 0
+                   final_plane : 5
+
+                   TOTAL_BANDS :
+                                       PLOT_ADJUST :
+                                                       plotstyle : "default" 
+                                                       xy_limits : &limxy [-0.45, 0.45, -0.25, 0.05]  #[x_min, x_max, y_min, y_max]  # The notation '&limxy' is to define repeated nodes
+                                                       linecolor : "darkred"                                                                                                            # callable by '*limxy' in lines below. You can erase it
+                                                       linewidth : 1.5                                                                                                                  #  and set any list independently.
+                                                       fig_size : [6,6]
+                                                       axis_adjust : [0.22, 0.15, 0.9, 0.9] #[left, bottom, right, top]
+                                                       title : ""
+                                                       title_size : 18
+                                                       shadow_above_Ef : 0.0
+                                                       shadow_color : 'w'
+                                       LABELS : 
+                                                       xlabel : 'K$_{//}$  [$\AA^{-1}$]'
+                                                       xfontsize : 20
+                                                       ylabel : 'E-E$_{F}$ [eV]'
+                                                       yfontsize : 20
+                                                       ticksize : 16
+                                       SAVING : 
+                                                       save_bands : no
+                                                       save_plot : yes
+                                                       format : '.png'
+                                                       dpi : 300 
+
+                   ORBITAL_CHARACTER :
+                                       PLOT_ADJUST :
+                                                       plotstyle : "default" 
+                                                       xy_limits : *limxy
+                                                       color_seq :  r,lime,b                            
+                                                       point_size : 0.2
+                                                       fig_size : [6,6]
+                                                       axis_adjust : [0.22, 0.15, 0.85, 0.9] #[left, bottom, right, top]
+                                                       title : ""
+                                                       title_size : 18
+                                                       shadow_above_Ef : 0.9
+                                                       shadow_color : 'w'
+                                       COLOR_TRIANGLE:
+                                                       proportion : '35%'
+                                                       location : 4
+                                                       padding : 0.5
+                                                       fontsize : 20
+                                       LABELS : 
+                                                       xlabel : '$k_x$  ($\AA^{-1}$) [$\bar{1}$10]'
+                                                       xfontsize : 18
+                                                       ylabel : '$E$-$E_{F}$ $(eV)$'
+                                                       yfontsize : 18
+                                                       ticksize : 14
+                                       SAVING : 
+                                                       save_bands : no
+                                                       save_plot : yes
+                                                       format : '.png'
+                                                       dpi : 300
+
+                   PLANE_PROJECTION : 
+                                       PLOT_ADJUST :
+                                                       plotstyle : "default" 
+                                                       xy_limits : *limxy
+                                                       colormap : "plasma"
+                                                       background_color : "k"
+                                                       point_size : 4
+                                                       fig_size : [6,6]
+                                                       axis_adjust : [0.22, 0.15, 0.9, 0.9] #[left, bottom, right, top]
+                                                       title : ""
+                                                       title_size : 18
+                                                       shadow_above_Ef : 0.0
+                                                       shadow_color : 'k'
+                                       COLORBAR :
+                                                       location : [0.8, 0.2, 0.045, 0.27] #[x, y, width, height]
+                                                       textbar : ['min','max']
+                                                       fontsize : 15
+                                                       fontcolor : 'w'
+                                       LABELS : 
+                                                       xlabel : 'K$_{//}$  [$\AA^{-1}$]'
+                                                       xfontsize : 18
+                                                       ylabel : 'E-E$_{F}$ [eV]'
+                                                       yfontsize : 18
+                                                       ticksize : 17
+                                       SAVING : 
+                                                       save_bands : no
+                                                       save_plot : yes
+                                                       format : '.png'
+                                                       dpi : 300  
+...
+
diff --git a/config_files/energy_plot.yaml b/config_files/energy_plot.yaml
@@ -0,0 +1,35 @@
+# Input file for 'BP-energy_plot.py' component
+#==================INPUT=========================
+---
+ENERGY_PLOTTER :
+                   identifier : "ktoC_3"
+                   input_file : "default"
+                   orbital_char : yes
+                   color_seq : red,lime,blue
+                   energy_window : 0.003
+
+                   PLOT_ADJUST :
+                                       plotstyle : 'default'
+                                       point_size : 0.2
+                                       xy_limits : [-0.27, 0.27, -0.27, 0.27] #[x_min, x_max, y_min, y_max]
+                                       fig_size : [6,6]
+                                       axis_adjust : [0.2, 0.15, 0.9, 0.9] #[left, bottom, right, top]
+                                       title : ""
+                                       title_size : 12
+                   LABELS :
+                                       xlabel : '$k_x$  ($\AA^{-1}$) [$\bar{1}$10]'
+                                       xfontsize : 18
+                                       ylabel : '$k_y$  ($\AA^{-1}$) [001]'
+                                       yfontsize : 18
+                                       ticksize : 17
+                   COLOR_TRIANGLE:
+                                       proportion : '35%'
+                                       location : 4
+                                       padding : 0.5
+                                       fontsize : 16
+                   SAVING :
+                                       save_plot : yes
+                                       format : ".png"
+                                       dpi : 300                                       
+...                                       
+
diff --git a/config_files/energy_slices.yaml b/config_files/energy_slices.yaml
@@ -0,0 +1,14 @@
+# Input file for 'BP-energy_slices.py' component
+#==================INPUT=========================
+---
+ENERGY_SLICES :
+                   identifier : "ktoC_3"
+                   sqrt_kgrid_numbers : 600
+                   kbox_factor : 0.5
+                   kbox_shift : [0.0,0.0]
+                   win_energy_calc : 0.04
+                   batches : 100
+                   energy_cut : 0.0
+                   outfile : "default"
+...
+
diff --git a/config_files/envelope_wfs.yaml b/config_files/envelope_wfs.yaml
@@ -0,0 +1,34 @@
+# Input file for 'BP-envelope_wfs.py' component
+#==================INPUT=========================
+---
+ENVELOPE_WAVEFUNCTIONS:
+                   identifier : "sto_01"
+                   intensity_factor : 0.35                   
+                   number_of_wavefunctions : 8
+                   PLOT_ADJUST :
+                                       plotstyle : 'bmh'
+                                       linewidth_wfs : 2.5
+                                       linewidth_V : 1.8
+                                       markersize : 8
+                                       axis_adjust : [0.15, 0.15, 0.94, 0.9] #[left, bottom, right, top]
+                                       fig_size : [8,6]
+                                       color_V : "k"
+                                       color_wfs : "teal"
+                                       alpha : 0.4
+                                       title : "Envelope wavefunctions"
+                                       title_size : 16
+                   LABELS :
+                                       xlabel : 'Planes'
+                                       xfontsize : 18
+                                       ylabel : 'Energy [eV]'
+                                       yfontsize : 18
+                                       ticksize : 16
+                                       legends : yes
+                                       legend_size : 14
+                   SAVING :
+                                       save_data : no
+                                       save_plot : yes
+                                       format : ".png"
+                                       dpi : 300
+...
+