1. update opt_lcao_bash for new opt_orb_pytorch_dpsi

Author: PeizeLin

tools/opt_lcao_bash/opt_orb.py

@@ -13,8 +13,8 @@ def cal_pw():
 		pathlib.Path(folder).mkdir(parents=True,exist_ok=False)
 		os.chdir(folder)
 		print_file_pw(info,distance)
-		if utils.sub=="qsub":
-			os.system("qsub sub.sh")
+		if utils.sub in ["qsub", "sbatch"]:
+			os.system(f"{utils.sub} sub.sh")
 		elif utils.sub=="bsub":
 			os.system("bsub < sub.sh")
 		else:
@@ -26,8 +26,8 @@ def cal_opt():
 	pathlib.Path("opt_orb").mkdir(parents=True,exist_ok=False)
 	os.chdir("opt_orb")
 	print_file_opt(info,dis)
-	if utils.sub=="qsub":
-		os.system("qsub sub.sh")
+	if utils.sub in ["qsub", "sbatch"]:
+		os.system(f"{utils.sub} sub.sh")
 	elif utils.sub=="bsub":
 		os.system("bsub < sub.sh")
 	else:

tools/opt_lcao_bash/print_file.py

@@ -13,12 +13,15 @@ def print_file_pw(info,dis):
 			ntype               1
 			nspin               1
 			lmaxmax             {len(info["orbital"])-1}
+			basis_type          pw
+			ks_solver           cg
 
 			symmetry            0
+			gamma_only          1
 			nbands             	{info["input"]["nbands"]} 
 
 			ecutwfc             {info["input"]["ecut"]}
-			dr2                 2.0e-8  // about iteration
+			dr2                 1.0e-8  // about iteration
 			niter               1000
 
 			smearing            gauss
@@ -46,7 +49,7 @@ def print_file_pw(info,dis):
 		file.write(textwrap.dedent(f"""\
 			INPUT_ORBITAL_INFORMATION
 			<SPHERICAL_BESSEL>
-			1           // smooth or not
+			{int(info["input"]["smooth"])}           // smooth or not
 			0.1         // sigma
 			{info["input"]["ecut"]}       // energy cutoff for spherical bessel functions(Ry)
 			{info["input"]["rcut"]}       // cutoff of wavefunctions(a.u.)
@@ -114,6 +117,18 @@ def print_file_pw(info,dis):
 				EXEC={info["exe"]["exe_pw"]}
 				mpirun -n {core} -env OMP_NUM_THREADS=1 $EXEC
 				"""))
+	elif utils.sub=="sbatch":
+		with open("sub.sh","w") as file:
+			core = info["exe"]["qsub"][0]*info["exe"]["qsub"][1]
+			file.write(textwrap.dedent(f"""\
+				#!/bin/bash
+				#SBATCH -J {info["input"]["element"]}_{dis}
+				#SBATCH -p regular
+				#SBATCH -N {info["exe"]["qsub"][0]}
+				#SBATCH -o test.out
+				EXEC={info["exe"]["exe_pw"]}
+				mpirun -n {core} -env OMP_NUM_THREADS=1 $EXEC
+				"""))
 	elif utils.sub=="bsub":
 		with open("sub.sh","w") as file:
 			core = info["exe"]["qsub"][0]*info["exe"]["qsub"][1]
@@ -134,25 +149,33 @@ def print_file_pw(info,dis):
 
 def print_file_opt(info,dis):
 
-	with open("input.json","w") as file:
+	with open("INPUT","w") as file:
 		input = {
-			"file_list": [ f'../{info["input"]["element"]}-{info["input"]["rcut"]}-{distance}/test.{utils.lat0}.dat' for distance in dis[info["input"]["element"]] ],
+			"file_list": {
+				"origin": [ f'../{info["input"]["element"]}-{info["input"]["rcut"]}-{distance}/orb_matrix/orb_matrix.0.dat' for distance in dis[info["input"]["element"]] ],
+				"linear": [[ f'../{info["input"]["element"]}-{info["input"]["rcut"]}-{distance}/orb_matrix/orb_matrix.1.dat' for distance in dis[info["input"]["element"]] ]]
+			},
 			"info": {
 				"Nt_all":	[info["input"]["element"]],
 				"Nu":		{info["input"]["element"] : info["orbital"]},
-				"Nb_true":	info["input"]["ref_bands"] if isinstance(info["input"]["ref_bands"],list) else [info["input"]["ref_bands"]] * len(dis[info["input"]["element"]]),
-				"weight":	[1] * len(dis[info["input"]["element"]]),
 				"Rcut":		{info["input"]["element"] : info["input"]["rcut"]},
 				"dr":		{info["input"]["element"] : utils.dr},
 				"Ecut":		{info["input"]["element"] : info["input"]["ecut"]},
-				"lr":		utils.lr
+				"lr":		utils.lr,
+				"cal_T":	False,
+				"cal_smooth":	info["input"]["smooth"]
+			},
+			"weight":
+			{
+				"stru":	[1] * len(dis[info["input"]["element"]]),
+				"bands_file": [ f'../{info["input"]["element"]}-{info["input"]["rcut"]}-{distance}/OUT.ABACUS/istate.info' for distance in dis[info["input"]["element"]] ]
 			},
 			"C_init_info": {
 				"init_from_file":	False
 			},
 			"V_info": {
 				"same_band":		True,
-				"init_from_file":	False
+				"init_from_file":	True
 			}
 		}
 		file.write(json.dumps(input,indent=4))
@@ -173,6 +196,19 @@ def print_file_opt(info,dis):
 				EXEC={info["exe"]["exe_orbital"]}
 				python3 $EXEC
 				"""))
+	elif utils.sub=="sbatch":
+		with open("sub.sh","w") as file:
+			core = info["exe"]["qsub"][0]*info["exe"]["qsub"][1]
+			file.write(textwrap.dedent(f"""\
+				#!/bin/bash
+				#SBATCH -J {info["input"]["element"]}_opt-orb
+				#SBATCH -p regular
+				#SBATCH -N 1
+				#SBATCH -o test.out
+				export OMP_NUM_THREADS={core}
+				EXEC={info["exe"]["exe_orbital"]}
+				python3 $EXEC
+				"""))		
 	elif utils.sub=="bsub":
 		with open("sub.sh","w") as file:
 			file.write(textwrap.dedent(f"""\

tools/opt_lcao_bash/read_info.py

@@ -20,13 +20,13 @@ def read_info(file_name):
 	"input":
 	{
 		"element":		"N",
-		"ref_bands":	5,							or		[5,5,5,5,5],
 		"nbands":		8,
 		"ecut":			50,
 		"rcut":			6,
 		"pseudo_dir":	"../",
 		"pseudo":		"N_ONCV_PBE-1.0.upf",
-		"sigma":		0.01
+		"sigma":		0.01,
+		"smooth":		false,
 	},
 	"orbital":	[2,2,1]
 }