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fix mixed Ref Bands: has both int-value and auto
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@wszhang
wszhang committed Sep 22, 2022
1 parent 7eb804b commit 9be95ff
Showing 1 changed file with 65 additions and 34 deletions.
99 changes: 65 additions & 34 deletions SIAB/SIAB.py
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Original file line number Diff line number Diff line change
Expand Up @@ -268,15 +268,15 @@ def get_input_INPUT(name, Pseudo_dir, nspin, maxL, nbands_STRU, Ecut, smearing_s
ecutwfc %s
scf_thr 1.0e-7 // about iteration
scf_nmax 1500
scf_nmax 6000
smearing_method gauss
smearing_sigma %s
mixing_type pulay // about charge mixing
mixing_beta 0.4
mixing_ndim 8
printe 1
//mixing_type pulay // about charge mixing
//mixing_beta 0.4
//mixing_ndim 8
//printe 1
'''%(name, name, Pseudo_dir, nspin, maxL, nbands_STRU, Ecut, smearing_sigma)
return input_INPUT

Expand Down Expand Up @@ -307,6 +307,13 @@ def set_pw_datadir(iElement, iEcut, iRcut, STRUList):
print( " %60s"%pwDataPath_STRU[STRUname][iBL] )

def pw_calculation(iElement, iEcut, iRcut, STRUList):
global EXE_env
global EXE_mpi
global EXE_pw
global pwDataDir_STRU
global Pseudo_dir
global nspin_STRU, maxL_STRU, nbands_STRU, Ecut, sigma
# print("(EXE_mpi:%s)"%EXE_mpi)
#iElement = 0
#iEcut=0
#iRcut=0
Expand Down Expand Up @@ -352,15 +359,18 @@ def pw_calculation(iElement, iEcut, iRcut, STRUList):
%s
echo " pwd: "`pwd`;
PW_WF_Dir=%s
EXE_mpi="%s"
EXE_pw=%s
echo " run: ${EXE_mpi} ${EXE_pw} "
echo " which ${EXE_pw}: "`which ${EXE_pw}`
#which mpirun mpiexec.hydra;
if [ ! -f "${PW_WF_Dir}/orb_matrix.0.dat" -o ! -f "${PW_WF_Dir}/orb_matrix.1.dat" ]; then
echo " Not found ${PW_WF_Dir}/orb_matrix.[0|1].dat, Calculating PW WF ... "
%s %s;
#mpiexec.hydra -np 4 -host localhost /gpfs/home/nic/wszhang/abacus222_intel-2018u4/ABACUS.mpi
${EXE_mpi} ${EXE_pw};
else
echo " Found ${PW_WF_Dir}/orb_matrix.[0|1].dat, Skip Calculation "
fi '''%(EXE_env, PW_WF_Dir, EXE_mpi, EXE_pw)
#print("\n runcmd: %s \n"%sys_run_str )
echo " Found ${PW_WF_Dir}/orb_matrix.[0|1].dat, Skip PW Calculation "
fi '''%(EXE_env, PW_WF_Dir, EXE_mpi, EXE_pw)
# print("\n runcmd: %s \n"%sys_run_str )
sys.stdout.flush()

# os.environ["PYTHONUNBUFFERED"] = "1"
Expand Down Expand Up @@ -401,17 +411,26 @@ def prepare_SIAB_INPUT(iEcut, iRcut, iLevel):
"Rcut": { element[iElement]:Rcut[iRcut] for iElement in range(len(element)) },
"dr": { element[iElement]:0.01 for iElement in range(len(element)) },
"Ecut": { element[iElement]:int(Ecut[iEcut]) for iElement in range(len(element)) },
"lr": 0.01,
"lr": 0.05,
"cal_T": False, "cal_smooth": True, "max_steps": max_steps }

if ( refBands_Level[iLevelm1] == "auto" ) :
refBandsFile_Level[iLevelm1] = [ pwDataPath_STRU[STRUname][iBL]+"/istate.info" for iBL in range(nBL_STRU[STRUname]) ]
refBands_Level[iLevelm1] = [ pwDataPath_STRU[STRUname][iBL]+"/istate.info" for iBL in range(nBL_STRU[STRUname]) ]
# refBandsFile_Level[iLevelm1] = [ pwDataPath_STRU[STRUname][iBL]+"/istate.info" for iBL in range(nBL_STRU[STRUname]) ]
# INPUT_json["weight"] = { "stru": [1] * nBL_STRU[STRUname],
# "bands_file": refBandsFile_Level[iLevelm1] }
#else:
# INPUT_json["weight"] = { "stru": [1] * nBL_STRU[STRUname],
# "bands_range": refBandsRange_Level[iLevelm1] }
#print("____ refBands_Level:%s"%refBands_Level)

if ( type(refBands_Level[iLevelm1][0]) == str ):
INPUT_json["weight"] = { "stru": [1] * nBL_STRU[STRUname],
"bands_file": refBandsFile_Level[iLevelm1] }
"bands_file": refBands_Level[iLevelm1] }
else:
INPUT_json["weight"] = { "stru": [1] * nBL_STRU[STRUname],
"bands_range": refBandsRange_Level[iLevelm1] }
"bands_range": refBands_Level[iLevelm1] }

INPUT_json["C_init_info"] = {}
if ( fixPre_Level[iLevelm1] == "None" or fixPre_Level[iLevelm1] == "none" ):
INPUT_json["C_init_info"]["init_from_file"] = False
Expand Down Expand Up @@ -549,12 +568,13 @@ def define_global_var(InputFile):
print( " %20s = %s"%("Reference Struture", refSTRU_Level[iLevelm1] ), end='\n')

if ( input["Level%s"%iLevel][1] == "auto" ):
refBands = input["Level%s"%iLevel][1]
refBands = "auto"
else:
refBands = eval(input["Level%s"%iLevel][1])
#refBands = int(float(refBands))
refBands_Level.append( refBands )
print( " %20s = %s"%("Reference Bands", refBands_Level[iLevelm1]), end='\n')
str_to_print = "%s %s"%(refBands_Level[iLevelm1], type(refBands) )
print( " %20s = %s"%("Reference Bands", str_to_print), end='\n')

fixPre_Level.append( input["Level%s"%iLevel][2] )
print( " %20s : %s"%("Fix input orbitals?", fixPre_Level[iLevelm1]), end='\n')
Expand Down Expand Up @@ -634,31 +654,37 @@ def define_global_var(InputFile):
print( " %20s = %s "%("nSave", nSave) )
for ii in range(1,nSave+1):
input["Save%s"%ii] = get_array_linehead( "Save%s"%ii, input_string )
print(" %s %s as %s"%( "Save", input["Save%s"%ii][0] , input["Save%s"%ii][1]) )
print(" %12s %s as %s"%( "Save", input["Save%s"%ii][0] , input["Save%s"%ii][1]) )
print( " ", end='\n' )


################################## Derived parameter ##################################
nRcut = len(Rcut)

refBandsRange_Level=[]
refBandsFile_Level=[]
#refBandsRange_Level=[]
#refBandsFile_Level=[]
for iLevel in range(1,nLevel+1):
iLevelm1 = iLevel - 1
STRUname = refSTRU_Level[iLevelm1]
print( " type(refBands_Level[iLevelm1] : %s"%type(refBands_Level[iLevelm1] ) )
#print( " type(refBands_Level[iLevelm1] : %s"%type(refBands_Level[iLevelm1] ) )

if ( type(refBands_Level[iLevelm1]) == list ):
refBandsRange_Level.append( int(float( refBands_Level[iLevelm1]) ) )
elif ( refBands_Level[iLevelm1] == "auto" ) :
refBandsFile_Level.append( [ "istate.info" ] * nBL_STRU[STRUname] )
else:
refBandsRange_Level.append( [ refBands_Level[iLevelm1] ] * nBL_STRU[STRUname] )
print( " refBandsRange_Level: %s \n refBandsFile_Level: %s"%(refBandsRange_Level, refBandsFile_Level) )


refBands_Level[iLevelm1] = int(float( refBands_Level[iLevelm1]) )
# refBandsRange_Level.append( int(float( refBands_Level[iLevelm1]) ) )
#elif ( refBands_Level[iLevelm1] == "auto" ) :
# refBands_Level[iLevelm1] = [ "istate.info" ] * nBL_STRU[STRUname]
# # refBandsFile_Level.append( [ "istate.info" ] * nBL_STRU[STRUname] )
elif ( type(refBands_Level[iLevelm1]) == int ):
refBands_Level[iLevelm1] = [ refBands_Level[iLevelm1] for iBL in range(nBL_STRU[STRUname]) ]
#else:
# refBands_Level[iLevelm1] = [ "istate.info" for iBL in range(nBL_STRU[STRUname]) ]
# # refBandsRange_Level.append( [ refBands_Level[iLevelm1] ] * nBL_STRU[STRUname] )
# print( " refBandsRange_Level: %s \n refBandsFile_Level: %s"%(refBandsRange_Level, refBandsFile_Level) )
print( " refBands_Level: %s "%(refBands_Level) )


ElementDir = os.getcwd()
print(" Current working directory %s "%ElementDir )
#print(" Current working directory %s "%ElementDir )
globals().update(locals())


Expand Down Expand Up @@ -744,13 +770,17 @@ def SaveOrb(ElementDir, SIAB_wdir, iRcut):
print("\n %20s = %s "%("InputFile",args.InputFile))
#print(" HostList: %s "%args.HostList)
define_global_var(args.InputFile)

print(" import mainFunc @ path: ", opt_mainFunc_path )
#print("[pyTorch Version: "+torch.__version__+"]" , flush=True )
import main as mainFunc


################################## Do Calculation ##################################
iElement=0
iEcut=0
os.chdir(ElementDir)
print(" Current working directory %s "%ElementDir )
print("\n Current working directory %s "%ElementDir )
# Now change the directory
SIAB_wdir = "%s_%s_%sRy"%(element_num[iElement], element[iElement], Ecut[iEcut])
try:
Expand Down Expand Up @@ -817,9 +847,10 @@ def SaveOrb(ElementDir, SIAB_wdir, iRcut):

##execfile(EXE_opt)

print(" import mainFunc @ path: ", opt_mainFunc_path )
#print("[pyTorch Version: "+torch.__version__+"]" , flush=True )
import main as mainFunc
# continue
# print(" import mainFunc @ path: ", opt_mainFunc_path )
# #print("[pyTorch Version: "+torch.__version__+"]" , flush=True )
# import main as mainFunc
mainFunc.main() #!!!

Leveln = "Level"+str(iLevel)
Expand Down

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