switch off t_ijab evaluation in energy for non-PT2 functionals; prope…

…rties still evaluates t_ijab
ajz34 · Jun 1, 2021 · 37f3e42 · 37f3e42
1 parent e2c565a
commit 37f3e42
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Showing 3 changed files with 9 additions and 1 deletion.
diff --git a/pyscf/dh/dhutil.py b/pyscf/dh/dhutil.py
@@ -40,8 +40,10 @@
     "dsdblypd3": ("0.71*HF + 0.29*B88, 0.54*LYP", None, 1, 0.47, 0.40),
     "dsdpbeb95d3": ("0.66*HF + 0.34*PBE, 0.55*B95", None, 0.46, 0.09),
     "b2plypd3": ("0.53*HF + 0.47*B88, 0.73*LYP", None, 0.27, 1, 1),
+    "hfb3lyp": ("HF", "B3LYP", 0, 0, 0),
+    "hfpbe0": ("HF", "PBE0", 0, 0, 0),
 }
-
+# Additional parameters for doubly hybrids (mostly dftd3)
 XC_DH_ADD_MAP = {
     "dsdpbep86d3": {"D3": ([0.48, 0, 0, 5.6, 0], 4)},
     "dsdpbepbed3": {"D3": ([0.78, 0, 0, 6.1, 0], 4)},

diff --git a/pyscf/dh/rdfdh.py b/pyscf/dh/rdfdh.py
@@ -104,6 +104,9 @@ def energy_elec_mp2(mf: RDFDH, mo_coeff=None, mo_energy=None, dfobj=None, Y_ia_r
 def energy_elec_pt2(mf: RDFDH, params=None, eng_bi=None, **kwargs):
     cc, c_os, c_ss = params if params else mf.cc, mf.c_os, mf.c_ss
     eval_ss = True if abs(c_ss) > 1e-7 else False
+    eval_os = True if abs(c_os) > 1e-7 else False
+    if not (eval_os or eval_ss):  # not a PT2 functional
+        return 0, 0, 0
     eng_bi1, eng_bi2 = eng_bi if eng_bi else mf.energy_elec_mp2(eval_ss=eval_ss, **kwargs)
     return (cc * ((c_os + c_ss) * eng_bi1 - c_ss * eng_bi2),  # Total
             eng_bi1,                                          # OS

diff --git a/pyscf/dh/udfdh.py b/pyscf/dh/udfdh.py
@@ -87,6 +87,9 @@ def energy_elec_mp2(mf: UDFDH,
 def energy_elec_pt2(mf: UDFDH, params=None, eng_bi=None, **kwargs):
     cc, c_os, c_ss = params if params else mf.cc, mf.c_os, mf.c_ss
     eval_ss = True if abs(c_ss) > 1e-7 else False
+    eval_os = True if abs(c_os) > 1e-7 else False
+    if not (eval_os or eval_ss):  # not a PT2 functional
+        return 0, 0, 0
     eng_bi1, eng_bi2 = eng_bi if eng_bi else energy_elec_mp2(mf, eval_ss=eval_ss, **kwargs)
     eng_os = eng_bi1[αβ]
     eng_ss = 0.5 * (eng_bi1[αα] + eng_bi1[ββ] - eng_bi2[αα] - eng_bi2[ββ])