Add warning msgs

Author: sunqm

pyscf/pbc/df/aft.py

@@ -233,13 +233,17 @@ def get_nuc(mydf, kpts=None):
     return nuc
 
 
-def weighted_coulG(mydf, kpt=np.zeros(3), exx=False, mesh=None, omega=None):
+def weighted_coulG(mydf, kpt=np.zeros(3), exx=False, mesh=None, omega=None,
+                   kmesh=kmesh):
     '''Weighted regular Coulomb kernel'''
     cell = mydf.cell
     if mesh is None:
         mesh = mydf.mesh
     Gv, Gvbase, kws = cell.get_Gv_weights(mesh)
-    coulG = tools.get_coulG(cell, kpt, exx, mydf, mesh, Gv, omega=omega)
+    if kmesh is not None:
+        mydf = None
+    coulG = tools.get_coulG(cell, kpt, exx, mydf, mesh, Gv, omega=omega,
+                            kmesh=kmesh)
     coulG *= kws
     return coulG
 

pyscf/pbc/df/aft_jk.py

@@ -154,9 +154,14 @@ def get_k_kpts(mydf, dm_kpts, hermi=1, kpts=numpy.zeros((1,3)), kpts_band=None,
     weight = 1. / nkpts
 
     aosym = 's1'
-    bvk_kmesh = k2gamma.kpts_to_kmesh(cell, kpts)
+    kmesh = k2gamma.kpts_to_kmesh(cell, kpts)
+    if nkpts != np.prod(kmesh):
+        logger.warning(
+            mydf, 'Input kpts differ from the kpts attribute stored in the FFTDF '
+                'instance. The instance value will be ignored.')
+
     rcut = ft_ao.estimate_rcut(cell)
-    supmol = ft_ao.ExtendedMole.from_cell(cell, bvk_kmesh, rcut.max())
+    supmol = ft_ao.ExtendedMole.from_cell(cell, kmesh, rcut.max())
     supmol = supmol.strip_basis(rcut)
 
     t_rev_pairs = group_by_conj_pairs(cell, kpts, return_kpts_pairs=False)
@@ -266,7 +271,7 @@ def get_k_kpts(mydf, dm_kpts, hermi=1, kpts=numpy.zeros((1,3)), kpts_band=None,
 
     for group_id, (kpt, ki_idx, kj_idx, self_conj) \
             in enumerate(kk_adapted_iter(cell, kpts)):
-        vkcoulG = mydf.weighted_coulG(kpt, exxdiv, mesh)
+        vkcoulG = mydf.weighted_coulG(kpt, exxdiv, mesh, kmesh=kmesh)
         for p0, p1 in lib.prange(0, ngrids, Gblksize):
             log.debug3('update_vk [%s:%s]', p0, p1)
             Gpq = ft_kern(Gv[p0:p1], gxyz[p0:p1], Gvbase, kpt, out=buf)
@@ -303,6 +308,12 @@ def get_k_for_bands(mydf, dm_kpts, hermi=1, kpts=numpy.zeros((1,3)), kpts_band=N
     dms = _format_dms(dm_kpts, kpts)
     nset, nkpts, nao = dms.shape[:3]
 
+    kmesh = k2gamma.kpts_to_kmesh(cell, kpts)
+    if nkpts != np.prod(kmesh):
+        logger.warning(
+            mydf, 'Input kpts differ from the kpts attribute stored in the FFTDF '
+                'instance. The instance value will be ignored.')
+
     swap_2e = (kpts_band is None)
     kpts_band, input_band = _format_kpts_band(kpts_band, kpts), kpts_band
     nband = len(kpts_band)
@@ -336,7 +347,7 @@ def make_kpt(kpt):  # kpt = kptj - kpti
         #bufR = numpy.empty((blksize*nao**2))
         #bufI = numpy.empty((blksize*nao**2))
         # Use DF object to mimic KRHF/KUHF object in function get_coulG
-        vkcoulG = mydf.weighted_coulG(kpt, exxdiv, mesh)
+        vkcoulG = mydf.weighted_coulG(kpt, exxdiv, mesh, kmesh=kmesh)
         weight = 1./len(kpts)
         perm_sym = swap_2e and not is_zero(kpt)
         for Gpq, p0, p1 in mydf.ft_loop(mesh, kpt, kpts, max_memory=max_memory1,

pyscf/pbc/df/fft_jk.py

@@ -26,7 +26,6 @@
 from pyscf.lib import logger
 from pyscf.pbc import tools
 from pyscf.pbc.df.df_jk import _format_dms, _format_kpts_band, _format_jks
-from pyscf.pbc.df.df_jk import _ewald_exxdiv_for_G0
 from pyscf.pbc.lib.kpts_helper import is_zero
 from pyscf.pbc.tools.k2gamma import kpts_to_kmesh
 
@@ -221,6 +220,12 @@ def get_k_kpts(mydf, dm_kpts, hermi=1, kpts=np.zeros((1,3)), kpts_band=None,
     dms = _format_dms(dm_kpts, kpts)
     nset, nkpts, nao = dms.shape[:3]
 
+    kmesh = kpts_to_kmesh(cell, kpts)
+    if nkpts != np.prod(kmesh):
+        logger.warning(
+            mydf, 'Input kpts differ from the kpts attribute stored in the FFTDF '
+                'instance. The instance value will be ignored.')
+
     weight = 1./nkpts * (cell.vol/ngrids)
 
     kpts_band, input_band = _format_kpts_band(kpts_band, kpts), kpts_band
@@ -268,13 +273,7 @@ def get_k_kpts(mydf, dm_kpts, hermi=1, kpts=np.zeros((1,3)), kpts_band=None,
         for k1, ao1T in enumerate(ao1_kpts):
             kpt1 = kpts_band[k1]
 
-            # If we have an ewald exxdiv, we add the G=0 correction near the
-            # end of the function to bypass any discretization errors
-            # that arise from the FFT.
-            if exxdiv == 'ewald':
-                coulG = tools.get_coulG(cell, kpt2-kpt1, False, mydf, mesh)
-            else:
-                coulG = tools.get_coulG(cell, kpt2-kpt1, exxdiv, mydf, mesh)
+            coulG = tools.get_coulG(cell, kpt2-kpt1, exxdiv, mesh=mesh, kmesh=kmesh)
             if is_zero(kpt1-kpt2):
                 expmikr = np.array(1.)
             else:
@@ -298,14 +297,6 @@ def get_k_kpts(mydf, dm_kpts, hermi=1, kpts=np.zeros((1,3)), kpts_band=None,
                 vk_kpts[i,k1] += weight * lib.dot(vR_dm[i], ao1T.T)
         t1 = logger.timer_debug1(mydf, 'get_k_kpts: make_kpt (%d,*)'%k2, *t1)
 
-    # Function _ewald_exxdiv_for_G0 to add back in the G=0 component to vk_kpts
-    # Note in the _ewald_exxdiv_for_G0 implementation, the G=0 treatments are
-    # different for 1D/2D and 3D systems.  The special treatments for 1D and 2D
-    # can only be used with AFTDF/GDF/MDF method.  In the FFTDF method, 1D, 2D
-    # and 3D should use the ewald probe charge correction.
-    if exxdiv == 'ewald' and cell.dimension != 0:
-        _ewald_exxdiv_for_G0(cell, kpts, dms, vk_kpts, kpts_band=kpts_band)
-
     return _format_jks(vk_kpts, dm_kpts, input_band, kpts)
 
 def get_k_e1_kpts(mydf, dm_kpts, kpts=np.zeros((1,3)), kpts_band=None,
@@ -332,6 +323,11 @@ def get_k_e1_kpts(mydf, dm_kpts, kpts=np.zeros((1,3)), kpts_band=None,
     nset, nkpts, nao = dms.shape[:3]
 
     kmesh = kpts_to_kmesh(cell, kpts)
+    if nkpts != np.prod(kmesh):
+        logger.warning(
+            mydf, 'Input kpts differ from the kpts attribute stored in the FFTDF '
+                'instance. The instance value will be ignored.')
+
     weight = 1./nkpts * (cell.vol/ngrids)
 
     kpts_band, input_band = _format_kpts_band(kpts_band, kpts), kpts_band