mscho527
commented
7 months ago Test Log:
>>> be2puffin("/home/minsik/q4bio/fragment.xyz", mf.get_hcore(), "sto-3g", use_df = False, nproc=96, ompnum=2, frozen_core=False)
converged SCF energy = -4919.70231157366
Fragment sites
--------------------------
Fragment | Center | Edges
--------------------------
0 | N1 | *H7 *H35
1 | C2 | *H8
2 | C3 | *H36
3 | O4 |
4 | C5 | *H9 *H10
5 | S6 |
6 | N12 | *H11
7 | C13 |
8 | C14 | *H15
9 | C16 | *H37
10 | O17 |
11 | N18 | *H19
12 | C22 | *H20 *H21
13 | C23 | *H24
14 | C26 | *H25 *H27
15 | C28 |
16 | O29 |
17 | N31 | *H32
18 | C33 | *H30 *H34
--------------------------
No. of fragments : 19
*H : Center H atoms (printed as Edges above.)
-----------------------------------------------------------
MMM MMM OOOO LL BBBBBBB EEEEEEE
M MM MM M OO OO LL BB B EE
M MM MM M OO OO LL BB B EE
M MMM M OO OO LL === BBBBBBB EEEEEEE
M M OO OO LL BB B EE
M M OO OO LL BB B EE
M M OOOO LLLLLL BBBBBBB EEEEEEE
MOLECULAR BOOTSTRAP EMBEDDING
BEn = be1
-----------------------------------------------------------
HF-in-HF error : -1.3674e-06 Ha
-----------------------------------------------------
One Shot BE
Solver : CCSD
-----------------------------------------------------
-----------------------------------------------------
BE ENERGIES with cumulant-based expression
-----------------------------------------------------
E_BE = E_HF + Tr(F del g) + Tr(V K_approx)
E_HF : -4919.70231021 Ha
Tr(F del g) : -0.00588546 Ha
Tr(V K_aprrox) : -0.07793983 Ha
E_BE : -4919.78613549 Ha
Ecorr BE : -0.08382528 Ha
-----------------------------------------------------
-4919.786135489396
Adds a front-facing API for Puffin Fixes missing __rdm2 in
be_func_parallel