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pyscf / cornell-shci

An interface to the SHCI program developed by Umrigar group at Cornell
Apache License 2.0
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CASCI/SHCI solver pyscf example & extracting coefficients #2

Open jackweber1296 opened 1 year ago

jackweber1296 commented 1 year ago

Hi,

I'm trying to set up arrow with pyscf, and am getting an error when trying to run the example below:

''' Use Cornell SHCI program as the active space solver for CASSCF '''

from pyscf import gto, scf, mcscf, cornell_shci

b = 1.2 mol = gto.M( atom = 'H 0 0 0; H 0 0 %f'%b, basis = 'cc-pvdz', verbose = 4, symmetry = 1 ) mf = scf.RHF(mol).run()

mc = mcscf.CASCI(mf, 4, 2) mc.fcisolver = cornell_shci.SHCI(mol) mc.kernel()

Error:

ERROR: mpirun -n 1 /mnt/beegfs/home/friesner/jlw2245/shci/shci

CalledProcessError Traceback (most recent call last) ~/.local/lib/python3.7/site-packages/pyscf/cornell_shci/shci.py in execute_shci(shciobj) 446 with open(output, 'w') as f: --> 447 check_call(cmd.split(), cwd=shciobj.runtimedir, stdout=f, stderr=f) 448 except CalledProcessError as err:

/cm/local/apps/python3/lib/python3.7/subprocess.py in check_call(*popenargs, **kwargs) 362 cmd = popenargs[0] --> 363 raise CalledProcessError(retcode, cmd) 364 return 0

CalledProcessError: Command '['mpirun', '-n', '1', '/mnt/beegfs/home/friesner/jlw2245/shci/shci']' returned non-zero exit status 139.

During handling of the above exception, another exception occurred:

TypeError Traceback (most recent call last)

in ----> 1 mc.kernel() ~/.local/lib/python3.7/site-packages/pyscf/mcscf/casci_symm.py in kernel(self, mo_coeff, ci0, verbose) 55 # Initialize/overwrite self.fcisolver.orbsym and self.fcisolver.wfnsym 56 mo_coeff = self.mo_coeff = label_symmetry_(self, mo_coeff, ci0) ---> 57 return casci.CASCI.kernel(self, mo_coeff, ci0, verbose) 58 59 def _eig(self, mat, b0, b1, orbsym=None): ~/.local/lib/python3.7/site-packages/pyscf/mcscf/casci.py in kernel(self, mo_coeff, ci0, verbose) 944 945 self.e_tot, self.e_cas, self.ci = \ --> 946 kernel(self, mo_coeff, ci0=ci0, verbose=log) 947 948 if self.canonicalization: ~/.local/lib/python3.7/site-packages/pyscf/mcscf/casci.py in kernel(casci, mo_coeff, ci0, verbose, envs) 578 ci0=ci0, verbose=log, 579 max_memory=max_memory, --> 580 ecore=energy_core) 581 582 t1 = log.timer('FCI solver', *t1) ~/.local/lib/python3.7/site-packages/pyscf/cornell_shci/shci.py in kernel(self, h1e, eri, norb, nelec, ci0, ecore, restart, **kwargs) 278 raise NotImplementedError 279 --> 280 execute_shci(self) 281 if self.verbose >= logger.DEBUG1: 282 with open(os.path.join(self.runtimedir, self.outputfile), 'r') as f: ~/.local/lib/python3.7/site-packages/pyscf/cornell_shci/shci.py in execute_shci(shciobj) 448 except CalledProcessError as err: 449 logger.error(shciobj, cmd) --> 450 shciobj.stdout.write(check_output(['tail', '-100', output])) 451 raise err 452 return output ----------------------------------------------------------------------------- Is there anything more I need to do to get this working? I was also wondering how exactly one would extract the CI coefficients and corresponding determinant structure - when using cornell_shci.SHCISCF to set up a CASSCF calculation it runs ok, but the .ci object is a float rather than an array of CI coefficients as I expected. Thanks! Jack