Python _kfactoryの例

コード例 #1

ファイル: direct_spin0.py プロジェクト: wmizukami/pyscf

def kernel(h1e,
           eri,
           norb,
           nelec,
           ci0=None,
           level_shift=1e-3,
           tol=1e-10,
           lindep=1e-14,
           max_cycle=50,
           max_space=12,
           nroots=1,
           davidson_only=False,
           pspace_size=400,
           orbsym=None,
           wfnsym=None,
           ecore=0,
           **kwargs):
    e, c = direct_spin1._kfactory(FCISolver,
                                  h1e,
                                  eri,
                                  norb,
                                  nelec,
                                  ci0,
                                  level_shift,
                                  tol,
                                  lindep,
                                  max_cycle,
                                  max_space,
                                  nroots,
                                  davidson_only,
                                  pspace_size,
                                  ecore=ecore,
                                  **kwargs)
    return e, c

コード例 #2

ファイル: direct_uhf.py プロジェクト: berquist/pyscf

def kernel(h1e, eri, norb, nelec, ci0=None, level_shift=1e-3, tol=1e-10,
           lindep=1e-14, max_cycle=50, max_space=12, nroots=1,
           davidson_only=False, pspace_size=400, orbsym=None, wfnsym=None,
           **kwargs):
    return direct_spin1._kfactory(FCISolver, h1e, eri, norb, nelec, ci0, level_shift,
                                  tol, lindep, max_cycle, max_space, nroots,
                                  davidson_only, pspace_size, **kwargs)

コード例 #3

ファイル: select_ci_symm.py プロジェクト: eronca/pyscf

def kernel(h1e, eri, norb, nelec, ci0=None, level_shift=1e-3, tol=1e-10,
           lindep=1e-14, max_cycle=50, max_space=12, nroots=1,
           davidson_only=False, pspace_size=400, orbsym=None, wfnsym=None,
           select_cutoff=1e-3, ci_coeff_cutoff=1e-3, ecore=0, **kwargs):
    return direct_spin1._kfactory(SelectCI, h1e, eri, norb, nelec, ci0,
                                  level_shift, tol, lindep, max_cycle,
                                  max_space, nroots, davidson_only,
                                  pspace_size, select_cutoff=select_cutoff,
                                  ci_coeff_cutoff=ci_coeff_cutoff, ecore=ecore,
                                  **kwargs)

コード例 #4

def kernel(h1e, eri, norb, nelec, ci0=None, level_shift=1e-3, tol=1e-10,
           lindep=1e-14, max_cycle=50, max_space=12, nroots=1,
           davidson_only=False, pspace_size=400, orbsym=None, wfnsym=None,
           select_cutoff=1e-3, ci_coeff_cutoff=1e-3, ecore=0, **kwargs):
    return direct_spin1._kfactory(SelectedCI, h1e, eri, norb, nelec, ci0,
                                  level_shift, tol, lindep, max_cycle,
                                  max_space, nroots, davidson_only,
                                  pspace_size, select_cutoff=select_cutoff,
                                  ci_coeff_cutoff=ci_coeff_cutoff, ecore=ecore,
                                  **kwargs)