Merge branch 'master' into optimize_hessian_3

bytedance · Nov 3, 2023 · 6bcc061 · 6bcc061
2 parents d153533 + 8635711
commit 6bcc061
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Showing 4 changed files with 9 additions and 3 deletions.
diff --git a/gpu4pyscf/__init__.py b/gpu4pyscf/__init__.py
@@ -1,2 +1,2 @@
 from . import lib, grad, hessian, solvent, scf, dft
-__version__ = '0.6.4'
+__version__ = '0.6.5'
diff --git a/gpu4pyscf/dft/numint.py b/gpu4pyscf/dft/numint.py
@@ -451,11 +451,12 @@ def nr_rks(ni, mol, grids, xc_code, dms, relativity=0, hermi=1,
             else:
                 mo_coeff_mask = mo_coeff[idx,:]
                 rho = eval_rho2(mol, ao_mask, mo_coeff_mask, mo_occ, None, xctype)
+
             t1 = log.timer_debug1('eval rho', *t0)
             exc, vxc = ni.eval_xc_eff(xc_code, rho, deriv=1, xctype=xctype)[:2]
             vxc = cupy.asarray(vxc, order='C')
             exc = cupy.asarray(exc, order='C')
-            t1 = log.timer_debug1('eval vxc', *t1)
+            t1 = log.timer_debug1('eval vxc', *t0)
             if xctype == 'LDA':
                 den = rho * weight
                 wv = weight * vxc[0]
@@ -729,6 +730,7 @@ def nr_rks_fxc(ni, mol, grids, xc_code, dm0=None, dms=None, relativity=0, hermi=
             fxc_w = fxc[:,:,p0:p1] * weights
             wv = contract('axg,xyg->ayg', rho1, fxc_w)
 
+
         for i in range(nset):
             if xctype == 'LDA':
                 vmat_tmp = ao.dot(_scale_ao(ao, wv[i]).T)

diff --git a/gpu4pyscf/grad/rks.py b/gpu4pyscf/grad/rks.py
@@ -128,7 +128,6 @@ def get_vxc(ni, mol, grids, xc_code, dms, relativity=0, hermi=1,
 
     nset = len(dms)
     assert nset == 1
-
     if xctype == 'LDA':
         ao_deriv = 1
     else:

diff --git a/gpu4pyscf/hessian/rks.py b/gpu4pyscf/hessian/rks.py
@@ -383,6 +383,11 @@ def _get_vxc_deriv2(hessobj, mo_coeff, mo_occ, max_memory):
     coeff = cupy.asarray(opt.coeff)
     dm0 = mf.make_rdm1(mo_coeff, mo_occ)
 
+    ## transform object in sorted AO
+    #mo_coeff = coeff @ mo_coeff
+    #dm0 = coeff @ dm0
+    #dm0 = dm0 @ coeff.T
+
     vmat = cupy.zeros((mol.natm,3,3,nao,nao))
     ipip = cupy.zeros((3,3,nao,nao))
     if xctype == 'LDA':