def single_E_calc(gamma, scan, scan_dir, fwd_ic, bwd_ic):
loadsuf = ["K_{33}", "k_{24}", "\\Lambda", "\\omega", "\\gamma_s"]
savesuf = ["K_{33}", "k_{24}", "\\Lambda", "\\omega"]
scan['\\gamma_s'] = str(gamma)
ic_dict = {}
if scan_dir == "scanforward":
ic_dict = fwd_ic
elif scan_dir == "scanbackward":
ic_dict = bwd_ic
scan['Rguess'] = str(ic_dict['Rguess0'])
scan['Rupper'] = str(ic_dict['Rupper0'])
scan['Rlower'] = str(ic_dict['Rlower0'])
scan['etaguess'] = str(ic_dict['etaguess0'])
scan['etaupper'] = str(ic_dict['etaupper0'])
scan['etalower'] = str(ic_dict['etalower0'])
scan['deltaguess'] = str(ic_dict['deltaguess0'])
scan['deltaupper'] = str(ic_dict['deltaupper0'])
scan['deltalower'] = str(ic_dict['deltalower0'])
# read in file name info
rp = ReadParams(scan=scan, loadsuf=loadsuf, savesuf=savesuf)
# create a class to do calculations with current parameters in scan.
run = SingleRun(rp, scan_dir=scan_dir)
# run C executable.
run.run_exe()
# move file written by C executable from temporary data path to true data path
run.mv_file('observables')
# load the final values of E, R, eta, delta, and surface twist.
Ei, Ri, etai, deltai, surftwisti = run.get_all_observables('observables',
str2float=True)
run.concatenate_observables(["\\gamma_s"])
return Ei, Ri, etai, deltai
# if Ri is infinite, then the calculation failed.
# Retry it with a different initial guess.
print("Ri is NAN, trying again with Rguess = 1.0")
# remove the current observables file, so that a new one can be written.
run.remove_file("observables")
if abs(float(scan['Rguess']) - 1.0) > 1e-10:
Ri = 1.0
else:
break
else:
# calculation ran smoothly.
run.concatenate_observables("\\Lambda")
i += 1
Rguess, etaguess, deltaguess = str(Ri), str(etai), str(deltai)
scan['Rguess'] = Rguess
scan['Rupper'] = str(1.5 * float(Rguess))
scan['Rlower'] = str(0.75 * float(Rguess))
if not np.isnan(float(etaguess)):
scan['etaguess'] = etaguess
scan['etaupper'] = str(float(etaguess) + 0.1)
scan['etalower'] = str(float(etaguess) - 0.02)
if not (np.isnan(float(deltaguess)) or abs(float(deltaguess)) < 1e-5):
scan['deltaguess'] = deltaguess
elif np.isnan(Ri):
# if Ri is infinite, then the calculation failed.
# Retry it with a different initial guess.
print("Ri is NAN, trying again with Rguess = 1.0")
run.remove_file("observables")
if abs(float(Rguess) - 1.0) > 1e-10:
Ri = 1.0
else:
break
else:
run.concatenate_observables("\\Lambda", scan_dir="scanforward")
i += 1
Rguess, etaguess, deltaguess = str(Ri), str(etai), str(deltai)
scan['Rguess'] = Rguess
scan['Rupper'] = str(1.5 * float(Rguess))
scan['Rlower'] = str(0.75 * float(Rguess))
if not np.isnan(float(etaguess)):
scan['etaguess'] = etaguess
scan['etaupper'] = str(float(etaguess) + 0.1)
scan['etalower'] = str(float(etaguess) - 0.02)
if not (np.isnan(float(deltaguess)) or abs(float(deltaguess)) < 1e-5):
scan['deltaguess'] = deltaguess
# move file written by C executable from temporary data path to true data path
run.mv_file(f'observables')
# load the final values of E, R, eta, delta, and surface twist.
Ei,Ri,etai,deltai,surftwisti = run.get_all_observables('observables',str2float=True)
if i == 0:
# again, if the strain is zero, then I have just determined the equilibrium
# inverse d band spacing, which I now need to set (and do so below).
eta_eq = etai
R_eq = Ri
run.concatenate_observables(None,externalparam=u)
# now just adjust my guess for delta
deltaguess = str(deltai)
if not (np.isnan(float(deltaguess))
or abs(float(deltaguess))<1e-5):
scan['deltaguess'] = deltaguess
scan['deltaupper'] = '0.818'
if float(deltaguess) < 0.81:
scan['deltalower'] = str(0.95*float(deltaguess))
else:
run.remove_file(fname="psivsr", strain=strain)
# load the final values of E, R, eta, delta, and surface twist.
Ei, Ri, etai, deltai, surftwisti = run.get_all_observables(
'observables', str2float=True)
if i == 0:
# again, if the strain is zero, then I have just determined the equilibrium
# inverse d band spacing, which I now need to set (and do so below).
eta_eq = etai
R_eq = Ri
run.concatenate_observables(None, externalparam=[u, psiav])
# now just adjust my guess for delta
deltaguess = str(deltai)
if np.abs(deltai) < 1e-5:
break
if not (np.isnan(float(deltaguess)) or abs(float(deltaguess)) < 1e-5):
scan['deltaguess'] = deltaguess
scan['deltaupper'] = '0.818'
if float(deltaguess) < 0.81:
scan['deltalower'] = str(0.95 * float(deltaguess))
else:
def single_E_calc(gamma, scan, loadsuf, savesuf, scan_dir):
scan['\\gamma_s'] = str(gamma)
if scan_dir == "scanforward":
Rguess0 = 0.044
Rlower0 = 0.04
Rupper0 = 0.05
etaguess0 = 6.29
etalower0 = 6.3
etaupper0 = 6.287
deltaguess0 = 0.74
deltalower0 = 0.72
deltaupper0 = 0.8
else:
Rguess0 = 1.5
Rlower0 = 1.0
Rupper0 = 2.0
etaguess0 = 6.4
etalower0 = 6.38
etaupper0 = 6.42
deltaguess0 = 0.815
deltalower0 = 0.813
deltaupper0 = 0.816
scan['Rguess'] = str(Rguess0)
scan['Rupper'] = str(Rupper0)
scan['Rlower'] = str(Rlower0)
scan['etaguess'] = str(etaguess0)
scan['etaupper'] = str(etaupper0)
scan['etalower'] = str(etalower0)
scan['deltaguess'] = str(deltaguess0)
scan['deltaupper'] = str(deltaupper0)
scan['deltalower'] = str(deltalower0)
# read in file name info
rp = ReadParams(scan=scan, loadsuf=loadsuf, savesuf=savesuf)
# create a class to do calculations with current parameters in scan.
run = SingleRun(rp, scan_dir=scan_dir)
# run C executable.
run.run_exe()
# move file written by C executable from temporary data path to true data path
run.mv_file('observables')
# load the final values of E, R, eta, delta, and surface twist.
Ei, Ri, etai, deltai, surftwisti = run.get_all_observables('observables',
str2float=True)
run.concatenate_observables(["\\gamma_s"])
return Ei, Ri
run = SingleRun(rp)
run.run_exe()
#run.mv_file('psivsr')
run.mv_file('observables')
Rguess, etaguess, deltaguess = run.get_xvals()
scan['Rguess'] = Rguess
scan['Rupper'] = str(1.5 * float(Rguess))
scan['Rlower'] = str(0.75 * float(Rguess))
if not np.isnan(float(etaguess)):
scan['etaguess'] = etaguess
scan['etaupper'] = str(float(etaguess) + 0.1)
scan['etalower'] = str(float(etaguess) - 0.02)
if not (np.isnan(float(deltaguess)) or abs(float(deltaguess)) < 1e-5):
scan['deltaguess'] = deltaguess
scan['deltaupper'] = '0.818'
if float(deltaguess) < 0.81:
scan['deltalower'] = str(0.95 * float(deltaguess))
else:
scan['deltalower'] = '0.81'
run.concatenate_observables(["\\Lambda", "\\omega"])
# if Ri is infinite, then the calculation failed.
# Retry it with a different initial guess.
print("Ri is NAN, trying again with Rguess = 1.0")
# remove the current observables file, so that a new one can be written.
run.remove_file("observables")
if abs(float(scan['Rguess']) - 1.0) > 1e-10:
Ri = 1.0
else:
break
else:
# calculation ran smoothly.
run.concatenate_observables("\\gamma_s")
i -= 1
Rguess, etaguess, deltaguess = str(Ri), str(etai), str(deltai)
if not np.isnan(float(Rguess)):
scan['Rguess'] = Rguess
scan['Rupper'] = str(1.5 * float(Rguess))
scan['Rlower'] = str(0.75 * float(Rguess))
if not np.isnan(float(etaguess)):
scan['etaguess'] = etaguess
scan['etaupper'] = str(float(etaguess) + 0.1)
scan['etalower'] = str(float(etaguess) - 0.02)
if not (np.isnan(float(deltaguess)) or abs(float(deltaguess)) < 1e-5):
run = SingleRun("data/input.dat", scan)
run.run_exe()
#run.mv_file('psivsr')
run.mv_file('observables')
Rguess, etaguess, deltaguess = run.get_xvals()
scan['Rguess'] = Rguess
scan['Rupper'] = str(1.5 * float(Rguess))
scan['Rlower'] = str(0.75 * float(Rguess))
if not np.isnan(float(etaguess)):
scan['etaguess'] = etaguess
scan['etaupper'] = str(float(etaguess) + 0.1)
scan['etalower'] = str(float(etaguess) - 0.02)
if not (np.isnan(float(deltaguess)) or abs(float(deltaguess)) < 1e-5):
scan['deltaguess'] = deltaguess
scan['deltaupper'] = '0.818'
if float(deltaguess) < 0.81:
scan['deltalower'] = str(0.95 * float(deltaguess))
else:
scan['deltalower'] = '0.81'
run.concatenate_observables(scan_dir='scanforward')
#run.mv_file('psivsr')
run.mv_file('observables')
Rguess,etaguess,deltaguess = run.get_xvals()
scan['Rguess'] = Rguess
scan['Rupper'] = str(1.5*float(Rguess))
scan['Rlower'] = str(0.75*float(Rguess))
if not np.isnan(float(etaguess)):
scan['etaguess'] = etaguess
scan['etaupper'] = str(float(etaguess)+0.1)
scan['etalower'] = str(float(etaguess)-0.02)
if not (np.isnan(float(deltaguess))
or abs(float(deltaguess))<1e-5):
scan['deltaguess'] = deltaguess
scan['deltaupper'] = '0.818'
if float(deltaguess) < 0.81:
scan['deltalower'] = str(0.95*float(deltaguess))
else:
scan['deltalower'] = '0.81'
run.concatenate_observables(scan_dir='scanbackward')
# if Ri is infinite, then the calculation failed.
# Retry it with a different initial guess.
print("Ri is NAN, trying again with Rguess = 1.0")
# remove the current observables file, so that a new one can be written.
run.remove_file("observables")
if abs(float(scan['Rguess'])-1.0)>1e-10:
Ri = 1.0
else:
break
else:
# calculation ran smoothly.
run.concatenate_observables(["\\gamma_s","k_{24}"])
j+= 1
Rguess,etaguess,deltaguess = str(Ri),str(etai),str(deltai)
if not np.isnan(float(Rguess)):
scan['Rguess'] = Rguess
scan['Rupper'] = str(1.5*float(Rguess))
scan['Rlower'] = str(0.9*float(Rguess))
if not np.isnan(float(etaguess)):
scan['etaguess'] = etaguess
scan['etaupper'] = str(float(etaguess)+0.1)
scan['etalower'] = str(float(etaguess)-0.02)
if not (np.isnan(float(deltaguess))
run = SingleRun(rp)
run.run_exe()
#run.mv_file('psivsr')
run.mv_file('observables')
Rguess, etaguess, deltaguess = run.get_xvals()
scan['Rguess'] = Rguess
scan['Rupper'] = str(1.5 * float(Rguess))
scan['Rlower'] = str(0.75 * float(Rguess))
if not np.isnan(float(etaguess)):
scan['etaguess'] = etaguess
scan['etaupper'] = str(float(etaguess) + 0.1)
scan['etalower'] = str(float(etaguess) - 0.02)
if not (np.isnan(float(deltaguess)) or abs(float(deltaguess)) < 1e-5):
scan['deltaguess'] = deltaguess
scan['deltaupper'] = '0.818'
if float(deltaguess) < 0.81:
scan['deltalower'] = str(0.95 * float(deltaguess))
else:
scan['deltalower'] = '0.81'
run.concatenate_observables(["\\gamma_s"])
def single_E_calc(gamma,scan,loadsuf,savesuf,scan_dir):
scan['\\gamma_s'] = str(gamma)
k240 = 0.33
k24 = float(scan['k_{24}'])
t = (k24-k240)/k240
if scan_dir == "scanforward":
#Rguess0 = 0.045
#Rupper0 = 0.6
#Rlower0 = 0.4
Rguess0 = lower_Rguess(t)
Rupper0 = Rguess0*1.1
Rlower0 = Rguess0*0.9
etaguess0 = 6.295
etalower0 = 6.29
etaupper0 = 6.3
deltaguess0 = 0.8
deltalower0 = 0.799
deltaupper0 = 0.805
else:
#Rguess0 = 0.7
#Rupper0 = 0.9
#Rlower0 = 0.6
Rguess0 = upper_Rguess(t)
Rupper0 = Rguess0*1.1
Rlower0 = Rguess0*0.9
etaguess0 = 6.34
etalower0 = 6.32
etaupper0 = 6.36
deltaguess0 = 0.813
deltalower0 = 0.808
deltaupper0 = 0.816
scan['Rguess'] = str(Rguess0)
scan['Rupper'] = str(Rupper0)
scan['Rlower'] = str(Rlower0)
scan['etaguess'] = str(etaguess0)
scan['etaupper'] = str(etaupper0)
scan['etalower'] = str(etalower0)
scan['deltaguess'] = str(deltaguess0)
scan['deltaupper'] = str(deltaupper0)
scan['deltalower'] = str(deltalower0)
# read in file name info
rp = ReadParams(scan=scan,loadsuf=loadsuf,savesuf=savesuf)
# create a class to do calculations with current parameters in scan.
run = SingleRun(rp,scan_dir=scan_dir)
# run C executable.
run.run_exe()
# move file written by C executable from temporary data path to true data path
run.mv_file('observables')
# load the final values of E, R, eta, delta, and surface twist.
Ei,Ri,etai,deltai,surftwisti = run.get_all_observables('observables',str2float=True)
run.concatenate_observables(["\\gamma_s"])
return Ei,Ri
import numpy as np
import subprocess
import sys
sys.path.append('../../gammak24_singlepoint/')
from singlerun import SingleRun
if __name__ == "__main__":
run = SingleRun("data/input.dat")
run.run_exe()
run.mv_file('psivsr')
run.mv_file('observables')
run.concatenate_observables()
