added a new option to detect contraction_flag.

turbogenius/prep_genius.py

@@ -14,6 +14,7 @@
 import os
 import numpy as np
 from typing import Optional
+import time
 
 # Logger
 from logging import getLogger, StreamHandler, Formatter
@@ -53,6 +54,7 @@ class DFT_genius(GeniusIO):
     def __init__(
         self,
         fort10: str = "fort.10",
+        det_contraction_flag: Optional[bool] = None,
         grid_size: Optional[list] = None,
         lbox: Optional[list] = None,
         smearing: float = 0.0,
@@ -92,10 +94,19 @@ def __init__(
         self.independent_kpoints = independent_kpoints
         self.thr_lindep = thr_lindep
         self.kpoints = kpoints
-
+        
         io_fort10 = IO_fort10(self.fort10)
         # self.io_fort10 = IO_fort10(self.fort10)
         # this should not be an attribute!! because fort.10 is sometimes very large.
+
+        if det_contraction_flag is None:
+            logger.warning('det_contraction_flag is not set.')
+            logger.warning('det_contraction_flag is detected by reading fort.10, which will be slow for a big WF.')
+            det_contraction_flag = io_fort10.det_contraction_flag
+        else:
+            logger.info(f'det_contraction_flag = {det_contraction_flag}.')
+            time.sleep(5)
+        self.det_contraction_flag = det_contraction_flag
 
         if io_fort10.f10structure.pbc_flag:
             # for crystals, Lx, Ly, and Lz are cells
@@ -142,7 +153,7 @@ def __init__(
 
         # self prep class!!
         self.prep = Prep.parse_from_default_namelist(
-            in_fort10=fort10, twist_average=self.twist_average
+            in_fort10=fort10, twist_average=self.twist_average, det_contraction_flag=self.det_contraction_flag
         )
 
         self.prep.set_parameter(
@@ -171,7 +182,8 @@ def __init__(
         # &dft part
 
         # contraction
-        if io_fort10.det_contraction_flag:
+        #if io_fort10.det_contraction_flag: # very slow for a large WF
+        if self.det_contraction_flag:
             self.prep.set_parameter(
                 parameter="contracted_on", value=".true.", namelist="&dft"
             )
@@ -181,7 +193,6 @@ def __init__(
             )
 
         # xc
-        assert self.xc in {"lda", "lsda"}
         if self.xc == "lda":
             self.prep.set_parameter(parameter="typedft", value=1, namelist="&dft")
         elif self.xc == "lsda":
@@ -391,6 +402,7 @@ def generate_input(
         if cont:
             self.prep.set_parameter("iopt", 0, "$systems")
         self.prep.generate_input(input_name=input_name)
+        logger.info('check: prep-input generation is done.')
 
     def run(
         self, input_name: str = "prep.input", output_name: str = "out_prep"

turbogenius/pyturbo/prep.py

@@ -233,17 +233,19 @@ def check_results(self, output_names: Optional[list] = None):
         return flags
 
     @staticmethod
-    def read_default_namelist(in_fort10: str = "fort.10"):
+    def read_default_namelist(in_fort10: str = "fort.10", det_contraction_flag=None):
         prep_default_file = os.path.join(pyturbo_data_dir, "prep", "prep.input")
         namelist = Namelist.parse_namelist_from_file(prep_default_file)
 
         # fort.10
         io_fort10 = IO_fort10(fort10=in_fort10)
         # ! right! we should keep io_fort10 "local".
         # It should not be an attrobute because it could be very large..
-
+
+        if det_contraction_flag is None:
+            det_contraction_flag = io_fort10.det_contraction_flag
         # contraction
-        if io_fort10.det_contraction_flag:
+        if det_contraction_flag:
             namelist.set_parameter(
                 parameter="contracted_on", value=".true.", namelist="&dft"
             )
@@ -285,10 +287,11 @@ def parse_from_default_namelist(
         in_fort10: str = "fort.10",
         magnetic_moments_3d_array: Optional[list] = None,
         twist_average: bool = False,
+        det_contraction_flag: Optional[bool] = None
     ):
         if magnetic_moments_3d_array is None:
             magnetic_moments_3d_array = []
-        namelist = cls.read_default_namelist(in_fort10=in_fort10)
+        namelist = cls.read_default_namelist(in_fort10=in_fort10, det_contraction_flag=det_contraction_flag)
         # fort10
         io_fort10 = IO_fort10(fort10=in_fort10)
         # occ