Fix LRC-RKS (#24)

fishjojo · Apr 16, 2024 · 99a9d16 · 99a9d16
1 parent 4b51e90
commit 99a9d16
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Showing 3 changed files with 23 additions and 25 deletions.
diff --git a/pyscfad/dft/test/test_rks.py b/pyscfad/dft/test/test_rks.py
@@ -63,6 +63,17 @@ def test_rks_nuc_grad_hybrid(get_mol):
     assert abs(g1-g0).max() < 1e-6
     assert abs(g2-g0).max() < 1e-6
 
+def test_rks_nuc_grad_lrc(get_mol):
+    mol = get_mol()
+    mf = dft.RKS(mol)
+    mf.xc = 'HYB_GGA_XC_LRC_WPBE'
+    g1 = mf.energy_grad(mode="rev").coords
+    mf.kernel()
+    g2 = mf.energy_grad(mode="rev").coords
+    g0 = mf.nuc_grad_method().kernel()
+    assert abs(g1-g0).max() < 1e-6
+    assert abs(g2-g0).max() < 1e-6
+
 #FIXME MGGA is broken since pyscf v2.1
 def test_rks_nuc_grad_mgga_skip(get_mol, get_mol_p, get_mol_m):
     mol = get_mol

diff --git a/pyscfad/scf/hf.py b/pyscfad/scf/hf.py
@@ -116,10 +116,8 @@ def kernel(mf, conv_tol=1e-10, conv_tol_grad=None,
                 mf.with_df.build()
         else:
             if mf._eri is None:
-                if config.moleintor_opt:
-                    mf._eri = mol.intor('int2e', aosym='s4')
-                else:
-                    mf._eri = mol.intor('int2e', aosym='s1')
+                aosym = 's4' if config.moleintor_opt else 's1'
+                mf._eri = mol.intor('int2e', aosym=aosym)
 
     scf_conv = False
     mo_energy = mo_coeff = mo_occ = None
@@ -371,12 +369,17 @@ def get_jk(self, mol=None, dm=None, hermi=1, with_j=True, with_k=True,
             mol = self.mol
         if dm is None:
             dm = self.make_rdm1()
+
+        aosym = 's4' if config.moleintor_opt else 's1'
         if self._eri is None:
-            if config.moleintor_opt:
-                self._eri = self.mol.intor('int2e', aosym='s4')
-            else:
-                self._eri = self.mol.intor('int2e', aosym='s1')
-        vj, vk = dot_eri_dm(self._eri, dm, hermi, with_j, with_k)
+            self._eri = mol.intor('int2e', aosym=aosym)
+        if omega:
+            with mol.with_range_coulomb(omega):
+                _eri = mol.intor('int2e', aosym=aosym)
+        else:
+            _eri = self._eri
+
+        vj, vk = dot_eri_dm(_eri, dm, hermi, with_j, with_k)
         return vj, vk
 
     def get_init_guess(self, mol=None, key='minao'):

diff --git a/pyscfad/scf/uhf.py b/pyscfad/scf/uhf.py
@@ -3,7 +3,6 @@
 from jax import numpy as np
 from pyscf.lib import module_method
 from pyscf.scf import uhf as pyscf_uhf
-from pyscfad import config
 from pyscfad import util
 from pyscfad.lib import logger, stop_grad
 from pyscfad.scf import hf
@@ -100,21 +99,6 @@ def eig(self, h, s):
         e_b, c_b = self._eigh(h[1], s)
         return np.array((e_a,e_b)), np.array((c_a,c_b))
 
-    @wraps(pyscf_uhf.UHF.get_jk)
-    def get_jk(self, mol=None, dm=None, hermi=1, with_j=True, with_k=True,
-               omega=None):
-        if mol is None:
-            mol = self.mol
-        if dm is None:
-            dm = self.make_rdm1()
-        if self._eri is None:
-            if config.moleintor_opt:
-                self._eri = mol.intor('int2e', aosym='s4')
-            else:
-                self._eri = mol.intor('int2e', aosym='s1')
-        vj, vk = hf.dot_eri_dm(self._eri, dm, hermi, with_j, with_k)
-        return vj, vk
-
     @wraps(pyscf_uhf.UHF.get_veff)
     def get_veff(self, mol=None, dm=None, dm_last=0, vhf_last=0, hermi=1):
         if mol is None: