Fix tdrhf

sunqm · Aug 10, 2024 · 1e8aef3 · 1e8aef3
1 parent beda77d
commit 1e8aef3
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Showing 3 changed files with 6 additions and 4 deletions.
diff --git a/pyscf/pbc/tdscf/test/test_rhf.py b/pyscf/pbc/tdscf/test/test_rhf.py
@@ -46,6 +46,7 @@ def setUpClass(cls):
 
         cls.nstates = 5 # make sure first `nstates_test` states are converged
         cls.nstates_test = 2
+
     @classmethod
     def tearDownClass(cls):
         cls.cell.stdout.close()
@@ -98,6 +99,7 @@ def setUpClass(cls):
 
         cls.nstates = 5 # make sure first `nstates_test` states are converged
         cls.nstates_test = 2
+
     @classmethod
     def tearDownClass(cls):
         cls.cell.stdout.close()

diff --git a/pyscf/tdscf/rhf.py b/pyscf/tdscf/rhf.py
@@ -160,7 +160,7 @@ def add_hf_(a, b, hyb=1):
                 eri_mo = eri_mo.reshape(nocc,nmo,nmo,nmo)
                 k_fac = alpha - hyb
                 a -= numpy.einsum('ijba->iajb', eri_mo[:nocc,:nocc,nocc:,nocc:]) * k_fac
-                b -= numpy.einsum('ibja->iajb', eri_mo[:nocc,nocc:,:nocc,nocc:]) * k_fac
+                b -= numpy.einsum('jaib->iajb', eri_mo[:nocc,nocc:,:nocc,nocc:]) * k_fac
 
         xctype = ni._xc_type(mf.xc)
         dm0 = mf.make_rdm1(mo_coeff, mo_occ)
@@ -940,7 +940,7 @@ def vind(xys):
         # (B*)X + (A*)Y
         # = <ab||ij> Xjb + <aj||ib> Yjb
         # = (<mb||nj> Xjb + <mj||nb> Yjb) Cma* Cni
-        v1vo = lib.einsum('xpq,qo,pv->xov', v1ao.conj(), orbo, orbv.conj())
+        v1vo = lib.einsum('xpq,qo,pv->xov', v1ao, orbo, orbv.conj())
         v1ov += numpy.einsum('xia,ia->xia', xs, e_ia)  # AX
         v1vo += numpy.einsum('xia,ia->xia', ys, e_ia.conj())  # (A*)Y
 

diff --git a/pyscf/tdscf/uhf.py b/pyscf/tdscf/uhf.py
@@ -198,9 +198,9 @@ def add_hf_(a, b, hyb=1):
                 b_aa, b_ab, b_bb = b
                 k_fac = alpha - hyb
                 a_aa -= numpy.einsum('ijba->iajb', eri_aa[:nocc_a,:nocc_a,nocc_a:,nocc_a:]) * k_fac
-                b_aa -= numpy.einsum('ibja->iajb', eri_aa[:nocc_a,nocc_a:,:nocc_a,nocc_a:]) * k_fac
+                b_aa -= numpy.einsum('jaib->iajb', eri_aa[:nocc_a,nocc_a:,:nocc_a,nocc_a:]) * k_fac
                 a_bb -= numpy.einsum('ijba->iajb', eri_bb[:nocc_b,:nocc_b,nocc_b:,nocc_b:]) * k_fac
-                b_bb -= numpy.einsum('ibja->iajb', eri_bb[:nocc_b,nocc_b:,:nocc_b,nocc_b:]) * k_fac
+                b_bb -= numpy.einsum('jaib->iajb', eri_bb[:nocc_b,nocc_b:,:nocc_b,nocc_b:]) * k_fac
 
         xctype = ni._xc_type(mf.xc)
         dm0 = mf.make_rdm1(mo_coeff, mo_occ)