Optimize auxbasis_response in df-hessian

pyscf/df/hessian/rhf.py

@@ -91,7 +91,8 @@ def _partial_hess_ejk(hessobj, mo_energy=None, mo_coeff=None, mo_occ=None,
     #    (10|0)(0|10)
     int2c = auxmol.intor('int2c2e', aosym='s1')
     solve_j2c = _gen_metric_solver(int2c)
-    int2c_ip1 = auxmol.intor('int2c2e_ip1', aosym='s1')
+    if hessobj.auxbasis_response:
+        int2c_ip1 = auxmol.intor('int2c2e_ip1', aosym='s1')
 
     rhoj0_P = 0
     if hessobj.max_memory*.8e6/8 < naux*nocc*(nocc+nao):
@@ -154,21 +155,22 @@ def _partial_hess_ejk(hessobj, mo_energy=None, mo_coeff=None, mo_occ=None,
                                  _load_dim0(rhok_ip1_PkI, p0, p1))
             int3c_ip1 = None
 
-    get_int3c_ip2 = _int3c_wrapper(mol, auxmol, 'int3c2e_ip2', 's1')
-    wj_ip2 = np.empty((naux,3))
-    wk_ip2_Ipk = ftmp.create_dataset('wk_ip2', (nao,naux,3,nao), 'f8')
-    if hessobj.auxbasis_response > 1:
-        wk_ip2_P__ = np.empty((naux,3,nocc,nocc))
-    for shl0, shl1, nL in aux_ranges:
-        shls_slice = (0, nbas, 0, nbas, shl0, shl1)
-        p0, p1 = aux_loc[shl0], aux_loc[shl1]
-        int3c_ip2 = get_int3c_ip2(shls_slice)
-        wj_ip2[p0:p1] = np.einsum('yklp,lk->py', int3c_ip2, dm0)
-        if with_k:
-            wk_ip2_Ipk[:,p0:p1] = lib.einsum('yklp,il->ipyk', int3c_ip2, dm0)
-            if hessobj.auxbasis_response > 1:
-                wk_ip2_P__[p0:p1] = lib.einsum('xuvp,ui,vj->pxij', int3c_ip2, mocc_2, mocc_2)
-        int3c_ip2 = None
+    if hessobj.auxbasis_response:
+        get_int3c_ip2 = _int3c_wrapper(mol, auxmol, 'int3c2e_ip2', 's1')
+        wj_ip2 = np.empty((naux,3))
+        wk_ip2_Ipk = ftmp.create_dataset('wk_ip2', (nao,naux,3,nao), 'f8')
+        if hessobj.auxbasis_response > 1:
+            wk_ip2_P__ = np.empty((naux,3,nocc,nocc))
+        for shl0, shl1, nL in aux_ranges:
+            shls_slice = (0, nbas, 0, nbas, shl0, shl1)
+            p0, p1 = aux_loc[shl0], aux_loc[shl1]
+            int3c_ip2 = get_int3c_ip2(shls_slice)
+            wj_ip2[p0:p1] = np.einsum('yklp,lk->py', int3c_ip2, dm0)
+            if with_k:
+                wk_ip2_Ipk[:,p0:p1] = lib.einsum('yklp,il->ipyk', int3c_ip2, dm0)
+                if hessobj.auxbasis_response > 1:
+                    wk_ip2_P__[p0:p1] = lib.einsum('xuvp,ui,vj->pxij', int3c_ip2, mocc_2, mocc_2)
+            int3c_ip2 = None
 
     if hessobj.auxbasis_response > 1:
         get_int3c_ipip2 = _int3c_wrapper(mol, auxmol, 'int3c2e_ipip2', 's1')
@@ -399,7 +401,8 @@ def _gen_jk(hessobj, mo_coeff, mo_occ, chkfile=None, atmlst=None,
     int2c = auxmol.intor('int2c2e', aosym='s1')
     solve_j2c = _gen_metric_solver(int2c)
     int2c = None
-    int2c_ip1 = auxmol.intor('int2c2e_ip1', aosym='s1')
+    if hessobj.auxbasis_response:
+        int2c_ip1 = auxmol.intor('int2c2e_ip1', aosym='s1')
     rhoj0_P = 0
     if with_k:
         rhok0_Pl_ = np.empty((naux,nao,nocc))

pyscf/df/hessian/uhf.py

@@ -92,7 +92,8 @@ def _partial_hess_ejk(hessobj, mo_energy=None, mo_coeff=None, mo_occ=None,
     #    (10|0)(0|10)
     int2c = auxmol.intor('int2c2e', aosym='s1')
     solve_j2c = _gen_metric_solver(int2c)
-    int2c_ip1 = auxmol.intor('int2c2e_ip1', aosym='s1')
+    if hessobj.auxbasis_response:
+        int2c_ip1 = auxmol.intor('int2c2e_ip1', aosym='s1')
 
     rhoj0_P = 0
     if with_k:
@@ -171,25 +172,26 @@ def _partial_hess_ejk(hessobj, mo_energy=None, mo_coeff=None, mo_occ=None,
             vk2a_buf += lib.einsum('xijp,pkjy->xyki', int3c_ip1, _load_dim0(rhoka_ip1_PkI, p0, p1))
             vk2b_buf += lib.einsum('xijp,pkjy->xyki', int3c_ip1, _load_dim0(rhokb_ip1_PkI, p0, p1))
 
-    get_int3c_ip2 = _int3c_wrapper(mol, auxmol, 'int3c2e_ip2', 's1')
-    wj_ip2 = np.empty((naux,3))
-    wka_ip2_Ipk = ftmp.create_dataset('wka_ip2', (nao,naux,3,nao), 'f8')
-    wkb_ip2_Ipk = ftmp.create_dataset('wkb_ip2', (nao,naux,3,nao), 'f8')
-    if hessobj.auxbasis_response > 1:
-        wka_ip2_P__ = np.empty((naux,3,nocca,nocca))
-        wkb_ip2_P__ = np.empty((naux,3,noccb,noccb))
-    for shl0, shl1, nL in aux_ranges:
-        shls_slice = (0, nbas, 0, nbas, shl0, shl1)
-        p0, p1 = aux_loc[shl0], aux_loc[shl1]
-        int3c_ip2 = get_int3c_ip2(shls_slice)
-        wj_ip2[p0:p1] = np.einsum('yklp,lk->py', int3c_ip2, dm0)
-        if with_k:
-            wka_ip2_Ipk[:,p0:p1] = lib.einsum('yklp,il->ipyk', int3c_ip2, dm0a)
-            wkb_ip2_Ipk[:,p0:p1] = lib.einsum('yklp,il->ipyk', int3c_ip2, dm0b)
-            if hessobj.auxbasis_response > 1:
-                wka_ip2_P__[p0:p1] = lib.einsum('xuvp,ui,vj->pxij', int3c_ip2, mocca, mocca)
-                wkb_ip2_P__[p0:p1] = lib.einsum('xuvp,ui,vj->pxij', int3c_ip2, moccb, moccb)
-        int3c_ip2 = None
+    if hessobj.auxbasis_response:
+        get_int3c_ip2 = _int3c_wrapper(mol, auxmol, 'int3c2e_ip2', 's1')
+        wj_ip2 = np.empty((naux,3))
+        wka_ip2_Ipk = ftmp.create_dataset('wka_ip2', (nao,naux,3,nao), 'f8')
+        wkb_ip2_Ipk = ftmp.create_dataset('wkb_ip2', (nao,naux,3,nao), 'f8')
+        if hessobj.auxbasis_response > 1:
+            wka_ip2_P__ = np.empty((naux,3,nocca,nocca))
+            wkb_ip2_P__ = np.empty((naux,3,noccb,noccb))
+        for shl0, shl1, nL in aux_ranges:
+            shls_slice = (0, nbas, 0, nbas, shl0, shl1)
+            p0, p1 = aux_loc[shl0], aux_loc[shl1]
+            int3c_ip2 = get_int3c_ip2(shls_slice)
+            wj_ip2[p0:p1] = np.einsum('yklp,lk->py', int3c_ip2, dm0)
+            if with_k:
+                wka_ip2_Ipk[:,p0:p1] = lib.einsum('yklp,il->ipyk', int3c_ip2, dm0a)
+                wkb_ip2_Ipk[:,p0:p1] = lib.einsum('yklp,il->ipyk', int3c_ip2, dm0b)
+                if hessobj.auxbasis_response > 1:
+                    wka_ip2_P__[p0:p1] = lib.einsum('xuvp,ui,vj->pxij', int3c_ip2, mocca, mocca)
+                    wkb_ip2_P__[p0:p1] = lib.einsum('xuvp,ui,vj->pxij', int3c_ip2, moccb, moccb)
+            int3c_ip2 = None
 
     if hessobj.auxbasis_response > 1:
         get_int3c_ipip2 = _int3c_wrapper(mol, auxmol, 'int3c2e_ipip2', 's1')