From c445b7c2e4130301e4629bd3c1b527ce20356a44 Mon Sep 17 00:00:00 2001 From: liwt31 Date: Tue, 16 Jan 2024 01:15:45 +0000 Subject: [PATCH] =?UTF-8?q?Deploying=20to=20gh-pages=20from=20@=20tencent-?= =?UTF-8?q?quantum-lab/TenCirChem@a6adeea76b42a7b071589f6a85d513c38fa97653?= =?UTF-8?q?=20=F0=9F=9A=80?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- _modules/tencirchem/static/puccd.html | 2 +- _modules/tencirchem/static/ucc.html | 8 +++----- _modules/tencirchem/static/uccsd.html | 2 +- api/puccd.html | 2 +- api/ucc.html | 2 +- api/uccsd.html | 2 +- searchindex.js | 2 +- 7 files changed, 9 insertions(+), 11 deletions(-) diff --git a/_modules/tencirchem/static/puccd.html b/_modules/tencirchem/static/puccd.html index 6e30437..e018193 100644 --- a/_modules/tencirchem/static/puccd.html +++ b/_modules/tencirchem/static/puccd.html @@ -266,7 +266,7 @@

Source code for tencirchem.static.puccd

         mol: Mole
             The molecule as PySCF ``Mole`` object.
         init_method: str, optional
-            How to determine the initial amplitude guess. Accepts ``"mp2"`` (default), ``"ccsd"``
+            How to determine the initial amplitude guess. Accepts ``"mp2"`` (default), ``"ccsd"``,``"fe"``
             and ``"zeros"``.
         active_space: Tuple[int, int], optional
             Active space approximation. The first integer is the number of electrons and the second integer is
diff --git a/_modules/tencirchem/static/ucc.html b/_modules/tencirchem/static/ucc.html
index 2606adf..f907929 100644
--- a/_modules/tencirchem/static/ucc.html
+++ b/_modules/tencirchem/static/ucc.html
@@ -392,7 +392,7 @@ 
Source code for tencirchem.static.ucc
         mol: Mole
             The molecule as PySCF ``Mole`` object.
         init_method: str, optional
-            How to determine the initial amplitude guess. Accepts ``"mp2"`` (default), ``"ccsd"``
+            How to determine the initial amplitude guess. Accepts ``"mp2"`` (default), ``"ccsd"``, ``"fe"``
             and ``"zeros"``.
         active_space: Tuple[int, int], optional
             Active space approximation. The first integer is the number of electrons and the second integer is
@@ -426,9 +426,7 @@ 
Source code for tencirchem.static.ucc
         else:
             # to set verbose = 0
             self.mol = mol.copy()
-            if mo_coeff is None:
-                self.mol.symmetry = True
-            self.mol.build()
+            # be cautious when modifying mol. Custom mols are common in practice
         if active_space is None:
             active_space = (mol.nelectron, int(mol.nao))
 
@@ -465,7 +463,7 @@ 
Source code for tencirchem.static.ucc
         if run_hf:
             # run this even when ``mo_coeff is not None`` because MP2 and CCSD
             # reference energy might be desired
-            self.e_hf = self.hf.kernel()
+            self.e_hf = self.hf.kernel(dump_chk=False)
             self.hf.mo_coeff = canonical_mo_coeff(self.hf.mo_coeff)
         else:
             self.e_hf = None
diff --git a/_modules/tencirchem/static/uccsd.html b/_modules/tencirchem/static/uccsd.html
index d766536..cb4c0ae 100644
--- a/_modules/tencirchem/static/uccsd.html
+++ b/_modules/tencirchem/static/uccsd.html
@@ -268,7 +268,7 @@ 
Source code for tencirchem.static.uccsd
         mol: Mole
             The molecule as PySCF ``Mole`` object.
         init_method: str, optional
-            How to determine the initial amplitude guess. Accepts ``"mp2"`` (default), ``"ccsd"``
+            How to determine the initial amplitude guess. Accepts ``"mp2"`` (default), ``"ccsd"``,``"fe"``
             and ``"zeros"``.
         active_space: Tuple[int, int], optional
             Active space approximation. The first integer is the number of electrons and the second integer is
diff --git a/api/puccd.html b/api/puccd.html
index 292bb7b..896b4fb 100644
--- a/api/puccd.html
+++ b/api/puccd.html
@@ -231,7 +231,7 @@ 
Paired UCCD (pUCCD)Parameters: