ad argcheck for accond, fix bug in run.py and refactor in optical_cond.py

Author: QG-phy

dptb/entrypoints/run.py

@@ -91,7 +91,6 @@ def run(
 
         accondcal.get_accond(struct=struct_file, 
                                 AtomicData_options=jdata['AtomicData_options'], 
-                                task_options=jdata['task_options'],
                                 emax=jdata['task_options'].get('emax'),
                                 num_omega=jdata['task_options'].get('num_omega',1000),
                                 mesh_grid=jdata['task_options'].get('mesh_grid',[1,1,1]),
@@ -104,7 +103,7 @@ def run(
                                 direction=jdata['task_options'].get('direction','xx'),
                                 g_s=jdata['task_options'].get('g_s',2)
                             )
-        accondcal.optical_plot()
+        accondcal.accond_plot()
         log.info(msg='ac optical conductivity calculation successfully completed.')
 
     elif task=='write_block':

dptb/postprocess/optical/optical_cond.py

@@ -71,11 +71,12 @@ def get_accond(self,
         np.save(f"{self.results_path}/AC_cond_sig_{delta}.npy", {'energy':self.omegas, 'ac_cond_g': self.ac_cond_gauss, 'ac_cond_l': self.ac_cond_linhard})
         log.info('<><><><>'*5)
 
-    def plot_optcond(self):
+    def accond_plot(self):
         fig = plt.figure(figsize=(6,6),dpi=200)
         plt.plot(self.omegas, self.ac_cond_gauss.real, label='Gaussian')
         plt.plot(self.omegas, self.ac_cond_linhard.real, label='Linhard:real')
         plt.plot(self.omegas, self.ac_cond_linhard.imag, label='Linhard:real')
+        plt.legend()
         plt.xlabel("Energy (eV)")
         plt.ylabel("sigma_xx")
         plt.savefig("ACxx.png")
@@ -114,7 +115,7 @@ def cal_cond(model, data, e_fermi, mesh_grid, emax, num_val=None, gap_corr=0, nu
         num_loop = math.ceil(tot_numk / nk_per_loop)
         omegas = torch.linspace(0,emax,num_omega, dtype=torch.float64)
 
-        log.info('tot_numk:',tot_numk, 'nk_per_loop:',nk_per_loop, 'num_loop:',num_loop)
+        log.info(f'tot_numk: {tot_numk}, nk_per_loop: {nk_per_loop}, num_loop: {num_loop}')
 
         ac_cond = np.zeros((len(omegas)),dtype=np.complex128)
         ac_cond_ik = np.zeros((len(omegas)),dtype=np.complex128)

dptb/utils/argcheck.py

@@ -1113,8 +1113,38 @@ def task_options():
             Argument("negf", dict, negf()),
             Argument("tbtrans_negf", dict, tbtrans_negf()),
             Argument("write_block", dict, write_block),
+            Argument("ac_cond", dict, ac_cond()),
         ],optional=False, doc=doc_task)
 
+def ac_cond():
+    doc_emax = ""
+    doc_num_omega = ""
+    doc_mesh_grid = ""
+    doc_nk_per_loop = ""
+    doc_delta = ""
+    doc_e_fermi = ""
+    doc_valence_e = ""
+    doc_gap_corr = ""
+    doc_T = ""
+    doc_direction = ""
+    doc_g_s = ""
+
+    argu = [
+        Argument("emax", float, optional=False, default=10, doc=doc_emax),
+        Argument("num_omega", int, optional=False, default=1000, doc=doc_num_omega),
+        Argument("mesh_grid", list, optional=False, default=[1,1,1], doc=doc_mesh_grid),
+        Argument("nk_per_loop", [int, None], optional=True, default=None, doc=doc_nk_per_loop),
+        Argument("delta", float, optional=False, default=0.03, doc=doc_delta),
+        Argument("e_fermi", [float, int, None], optional=False, doc=doc_e_fermi),
+        Argument("valence_e", [float, int, None], optional=True, default=None, doc=doc_valence_e),
+        Argument("gap_corr", float, optional=False, default=0, doc=doc_gap_corr),
+        Argument("T", [float, int], optional=False, default=300, doc=doc_T),
+        Argument("direction", str, optional=False, default="xx", doc=doc_direction),
+        Argument("g_s", int, optional=False, default=2, doc=doc_g_s)
+        ]
+
+    return argu
+
 def band():
     doc_kline_type ="""The different type to build kpath line mode.
                     - "abacus" : the abacus format