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dft_tools/python/converters/plovasp/examples/ce/sc_dmft.py
2015-12-18 17:51:26 +01:00

165 lines
4.5 KiB
Python

import os
import errno
import signal
import sys
import time
import pytriqs.utility.mpi as mpi
import converters.plovasp.main as plovasp
from test_ham_hf import dmft_cycle
debug = True
#
# Helper functions
#
def sigint_handler(signal, frame):
raise SystemExit(1)
def is_vasp_lock_present():
return os.path.isfile('./vasp.lock')
def is_vasp_running(vasp_pid):
"""
Tests if VASP initial process is still alive.
"""
pid_exists = False
if mpi.is_master_node():
try:
os.kill(vasp_pid, 0)
except OSError, e:
pid_exists = e.errno == errno.EPERM
else:
pid_exists = True
pid_exists = mpi.bcast(pid_exists)
return pid_exists
def get_dft_energy():
"""
Reads energy from the last line of OSZICAR.
"""
with open('OSZICAR', 'r') as f:
nextline = f.readline()
while nextline.strip():
line = nextline
nextline = f.readline()
# print "OSZICAR: ", line[:-1]
try:
dft_energy = float(line.split()[2])
except ValueError:
print "Cannot read energy from OSZICAR, setting it to zero"
dft_energy = 0.0
return dft_energy
class bcolors:
MAGENTA = '\033[95m'
BLUE = '\033[94m'
GREEN = '\033[92m'
YELLOW = '\033[93m'
RED = '\033[91m'
ENDC = '\033[0m'
#
# Main self-consistent cycle
#
def run_all(vasp_pid):
"""
"""
mpi.report(" Waiting for VASP lock to appear...")
while not is_vasp_lock_present():
time.sleep(1)
vasp_running = True
while vasp_running:
if debug: print bcolors.RED + "rank %s"%(mpi.rank) + bcolors.ENDC
mpi.report(" Waiting for VASP lock to disappear...")
mpi.barrier()
while is_vasp_lock_present():
time.sleep(1)
# if debug: print bcolors.YELLOW + " waiting: rank %s"%(mpi.rank) + bcolors.ENDC
if not is_vasp_running(vasp_pid):
mpi.report(" VASP stopped")
vasp_running = False
break
if debug: print bcolors.MAGENTA + "rank %s"%(mpi.rank) + bcolors.ENDC
err = 0
exc = None
try:
if debug: print bcolors.BLUE + "plovasp: rank %s"%(mpi.rank) + bcolors.ENDC
if mpi.is_master_node():
plovasp.generate_and_output_as_text('plo.cfg', vasp_dir='./')
# Read energy from OSZICAR
dft_energy = get_dft_energy()
except Exception, exc:
err = 1
err = mpi.bcast(err)
if err:
if mpi.is_master_node():
raise exc
else:
raise SystemExit(1)
mpi.barrier()
try:
if debug: print bcolors.GREEN + "rank %s"%(mpi.rank) + bcolors.ENDC
corr_energy, dft_dc = dmft_cycle()
except:
if mpi.is_master_node():
print " master forwarding the exception..."
raise
else:
print " rank %i exiting..."%(mpi.rank)
raise SystemExit(1)
mpi.barrier()
if mpi.is_master_node():
total_energy = dft_energy + corr_energy - dft_dc
print
print "="*80
print " Total energy: ", total_energy
print " DFT energy: ", dft_energy
print " Corr. energy: ", corr_energy
print " DFT DC: ", dft_dc
print "="*80
print
if mpi.is_master_node() and vasp_running:
open('./vasp.lock', 'a').close()
if mpi.is_master_node():
total_energy = dft_energy + corr_energy - dft_dc
with open('TOTENERGY', 'w') as f:
f.write(" Total energy: %s\n"%(total_energy))
f.write(" DFT energy: %s\n"%(dft_energy))
f.write(" Corr. energy: %s\n"%(corr_energy))
f.write(" DFT DC: %s\n"%(dft_dc))
f.write(" Energy correction: %s\n"%(corr_energy - dft_dc))
mpi.report("***Done")
if __name__ == '__main__':
try:
vasp_pid = int(sys.argv[1])
except (ValueError, KeyError):
if mpi.is_master_node():
print "VASP process pid must be provided as the first argument"
raise
# if len(sys.argv) > 1:
# vasp_path = sys.argv[1]
# else:
# try:
# vasp_path = os.environ['VASP_DIR']
# except KeyError:
# if mpi.is_master_node():
# print "Path to VASP must be specified either as an argument of in VASP_DIR"
# raise
signal.signal(signal.SIGINT, sigint_handler)
run_all(vasp_pid)