Using lr_eigh in PBC-tdscf modules

pyscf/pbc/tdscf/krhf.py

@@ -26,7 +26,7 @@
 from pyscf.lib import linalg_helper
 from pyscf.lib import logger
 from pyscf.tdscf import rhf
-from pyscf.tdscf._lr_eig import eig as lr_eig
+from pyscf.tdscf._lr_eig import eigh as lr_eigh, eig as lr_eig
 from pyscf.pbc import scf
 from pyscf.pbc.tdscf.rhf import TDBase
 from pyscf.pbc.scf import _response_functions  # noqa
@@ -155,6 +155,8 @@ def add_hf_(a, b, hyb=1):
     return a, b
 
 class KTDBase(TDBase):
+    conv_tol = getattr(__config__, 'pbc_tdscf_rhf_TDA_conv_tol', 1e-4)
+
     _keys = {'kconserv', 'kshift_lst'}
 
     def __init__(self, mf, kshift_lst=None):
@@ -184,7 +186,6 @@ def dump_flags(self, verbose=None):
         log.info('conv_tol = %g', self.conv_tol)
         log.info('eigh lindep = %g', self.lindep)
         log.info('eigh level_shift = %g', self.level_shift)
-        log.info('eigh max_space = %d', self.max_space)
         log.info('eigh max_cycle = %d', self.max_cycle)
         log.info('chkfile = %s', self.chkfile)
         log.info('max_memory %d MB (current use %d MB)',
@@ -215,7 +216,6 @@ def _finalize(self):
     get_nto = lib.invalid_method('get_nto')
 
 class TDA(KTDBase):
-    conv_tol = getattr(__config__, 'pbc_tdscf_rhf_TDA_conv_tol', 1e-6)
 
     @lib.with_doc(get_ab.__doc__)
     def get_ab(self, mf=None, kshift=0):
@@ -325,13 +325,10 @@ def pickeig(w, v, nroots, envs):
             else:
                 x0k = x0[i]
 
-            converged, e, x1 = \
-                    lib.davidson1(vind, x0k, precond,
-                                  tol=self.conv_tol,
-                                  max_cycle=self.max_cycle,
-                                  nroots=self.nstates, lindep=self.lindep,
-                                  max_space=self.max_space, pick=pickeig,
-                                  verbose=self.verbose)
+            converged, e, x1 = lr_eigh(
+                vind, x0k, precond, tol_residual=self.conv_tol, lindep=self.lindep,
+                nroots=self.nstates, pick=pickeig, max_cycle=self.max_cycle,
+                max_memory=self.max_memory, verbose=log)
             self.converged.append( converged )
             self.e.append( e )
             # 1/sqrt(2) because self.x is for alpha excitation amplitude and 2(X^+*X) = 1
@@ -345,8 +342,6 @@ def pickeig(w, v, nroots, envs):
 
 class TDHF(KTDBase):
 
-    conv_tol = 1e-5
-
     @lib.with_doc(get_ab.__doc__)
     def get_ab(self, mf=None, kshift=0):
         if mf is None: mf = self._scf
@@ -483,9 +478,9 @@ def norm_xy(z, kconserv):
                 x0k = x0[i]
 
             converged, e, x1 = lr_eig(
-                vind, x0k, precond, tol_residual=self.conv_tol, nroots=self.nstates,
-                lindep=self.lindep, max_cycle=self.max_cycle,
-                max_space=self.max_space, pick=pickeig, verbose=log)
+                vind, x0k, precond, tol_residual=self.conv_tol, lindep=self.lindep,
+                nroots=self.nstates, pick=pickeig, max_cycle=self.max_cycle,
+                max_memory=self.max_memory, verbose=log)
             self.converged.append( converged )
             self.e.append( e )
             self.xy.append( [norm_xy(z, kconserv) for z in x1] )

pyscf/pbc/tdscf/kuhf.py

@@ -21,7 +21,7 @@
 from pyscf import lib
 from pyscf.lib import logger
 from pyscf.tdscf import uhf
-from pyscf.tdscf._lr_eig import eig as lr_eig
+from pyscf.tdscf._lr_eig import eigh as lr_eigh, eig as lr_eig
 from pyscf.pbc import scf
 from pyscf.pbc.tdscf.krhf import KTDBase, _get_e_ia
 from pyscf.pbc.lib.kpts_helper import is_gamma_point
@@ -146,14 +146,10 @@ def pickeig(w, v, nroots, envs):
             else:
                 x0k = x0[i]
 
-            converged, e, x1 = \
-                    lib.davidson1(vind, x0k, precond,
-                                  tol=self.conv_tol,
-                                  max_cycle=self.max_cycle,
-                                  nroots=self.nstates,
-                                  lindep=self.lindep,
-                                  max_space=self.max_space, pick=pickeig,
-                                  verbose=self.verbose)
+            converged, e, x1 = lr_eigh(
+                vind, x0k, precond, tol_residual=self.conv_tol, lindep=self.lindep,
+                nroots=self.nstates, pick=pickeig, max_cycle=self.max_cycle,
+                max_memory=self.max_memory, verbose=log)
             self.converged.append( converged )
             self.e.append( e )
             self.xy.append( [(_unpack(xi, mo_occ, kconserv),  # (X_alpha, X_beta)
@@ -296,9 +292,9 @@ def pickeig(w, v, nroots, envs):
                 x0k = x0[i]
 
             converged, w, x1 = lr_eig(
-                vind, x0k, precond, tol_residual=self.conv_tol, nroots=self.nstates,
-                lindep=self.lindep, max_cycle=self.max_cycle,
-                max_space=self.max_space, pick=pickeig, verbose=log)
+                vind, x0k, precond, tol_residual=self.conv_tol, lindep=self.lindep,
+                nroots=self.nstates, pick=pickeig, max_cycle=self.max_cycle,
+                max_memory=self.max_memory, verbose=log)
             self.converged.append( converged )
 
             e = []

pyscf/tdscf/dhf.py

@@ -525,7 +525,6 @@ def vind(xys):
 
 class TDHF(TDBase):
 
-    conv_tol = 1e-4
     singlet = None
 
     @lib.with_doc(gen_tdhf_operation.__doc__)

pyscf/tdscf/ghf.py

@@ -544,7 +544,6 @@ def vind(xys):
 
 class TDHF(TDBase):
 
-    conv_tol = 1e-4
     singlet = None
 
     @lib.with_doc(gen_tdhf_operation.__doc__)

pyscf/tdscf/rhf.py

@@ -660,15 +660,14 @@ class TDBase(lib.StreamObject):
     singlet = getattr(__config__, 'tdscf_rhf_TDA_singlet', True)
     lindep = getattr(__config__, 'tdscf_rhf_TDA_lindep', 1e-12)
     level_shift = getattr(__config__, 'tdscf_rhf_TDA_level_shift', 0)
-    max_space = getattr(__config__, 'tdscf_rhf_TDA_max_space', 50)
     max_cycle = getattr(__config__, 'tdscf_rhf_TDA_max_cycle', 100)
     # Low excitation filter to avoid numerical instability
     positive_eig_threshold = getattr(__config__, 'tdscf_rhf_TDDFT_positive_eig_threshold', 1e-3)
     # Threshold to handle degeneracy in init guess
     deg_eia_thresh = getattr(__config__, 'tdscf_rhf_TDDFT_deg_eia_thresh', 1e-3)
 
     _keys = {
-        'conv_tol', 'nstates', 'singlet', 'lindep', 'level_shift', 'max_space',
+        'conv_tol', 'nstates', 'singlet', 'lindep', 'level_shift',
         'max_cycle', 'mol', 'chkfile', 'wfnsym', 'converged', 'e', 'xy',
     }
 
@@ -716,7 +715,6 @@ def dump_flags(self, verbose=None):
         log.info('conv_tol = %g', self.conv_tol)
         log.info('eigh lindep = %g', self.lindep)
         log.info('eigh level_shift = %g', self.level_shift)
-        log.info('eigh max_space = %d', self.max_space)
         log.info('eigh max_cycle = %d', self.max_cycle)
         log.info('chkfile = %s', self.chkfile)
         log.info('max_memory %d MB (current use %d MB)',
@@ -1007,8 +1005,6 @@ class TDHF(TDBase):
             normalized to 1 for UHF/UKS methods. In the TDA calculation, Y = 0.
     '''
 
-    conv_tol = 1e-4
-
     @lib.with_doc(gen_tdhf_operation.__doc__)
     def gen_vind(self, mf=None):
         if mf is None:

pyscf/tdscf/test/test_tddks.py

@@ -114,13 +114,15 @@ def test_mcol_mgga_ab_ks(self):
         mcol_m06l = dft.UDKS(mol).set(xc='m06l', collinear='mcol')
         mcol_m06l._numint.spin_samples = 6
         mcol_m06l.__dict__.update(scf.chkfile.load(mf_lda.chkfile, 'scf'))
-        self._check_against_ab_ks(mcol_m06l.TDDFT(), 14.934345395514491, 9.539340104227188)
+        self._check_against_ab_ks(mcol_m06l.TDDFT())
 
-    def _check_against_ab_ks(self, td, refa, refb):
+    def _check_against_ab_ks(self, td, refa=None, refb=None):
         mf = td._scf
         a, b = td.get_ab()
-        self.assertAlmostEqual(lib.fp(abs(a)), refa, 4)
-        self.assertAlmostEqual(lib.fp(abs(b)), refb, 4)
+        if refa is not None:
+            self.assertAlmostEqual(lib.fp(abs(a)), refa, 4)
+        if refb is not None:
+            self.assertAlmostEqual(lib.fp(abs(b)), refb, 4)
         ftda = mf.TDA().gen_vind()[0]
         ftdhf = td.gen_vind()[0]
         n2c = mf.mo_occ.size // 2

pyscf/tdscf/uhf.py

@@ -813,7 +813,6 @@ def vind(xys):
 
 class TDHF(TDBase):
 
-    conv_tol = 1e-4
     singlet = None
 
     @lib.with_doc(gen_tdhf_operation.__doc__)