Added self-consistency scripts

At the main SC script 'sc_dmft.py' requires importing a user DMFT
script as a module. Ideally, this should be implemented in a different
way so that the user script imports a function from the self-consistent
script.

python/converters/plovasp/sc_dmft.py

@@ -0,0 +1,164 @@
+
+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)

python/converters/plovasp/sc_dmft.sh

@@ -0,0 +1,9 @@
+#/bin/bash
+
+NPROC=4
+
+rm -f vasp.lock
+stdbuf -o 0 mpirun -np $NPROC ~/Codes/vasp/build_20151202/vasp.5.4.2/build/std/vasp &
+
+mpirun -np $NPROC ./run_build.sh sc_dmft.py $(jobs -p) || kill %1
+