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DIIS to local CC methods #59

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DIIS to local CC methods #59

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46f04e5
updated
Feb 9, 2023
06bb5ce
in progress to add diis to local cc
Mar 13, 2023
47228ad
cleaned up a copy of utils.py
Mar 17, 2023
2e443de
working code in progress
Mar 20, 2023
6fc0bf3
added two ways (in progress) to do DIIS
Mar 21, 2023
917f149
updated utils
Mar 21, 2023
03bd8be
updated utils
Mar 21, 2023
c23caab
Merge branch 'main' into lcc_diis
Mar 21, 2023
3266c5b
merged main to lcc_diis
Mar 21, 2023
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2 changes: 1 addition & 1 deletion pycc/ccwfn.py
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Original file line number Diff line number Diff line change
Expand Up @@ -10,7 +10,7 @@
import time
import numpy as np
import torch
from .utils import helper_diis, cc_contract
from .utils_Bij import helper_diis, cc_contract #in progress
from .hamiltonian import Hamiltonian
from .local import Local
from .cctriples import t_tjl, t3c_ijk
Expand Down
11 changes: 6 additions & 5 deletions pycc/lccwfn.py
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Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@
#from timer import Timer
import numpy as np
from opt_einsum import contract

from utils_Bij import helper_ldiis

class lccwfn(object):
"""
Expand Down Expand Up @@ -109,7 +109,8 @@ def solve_lcc(self, e_conv=1e-7, r_conv=1e-7, maxiter=100, max_diis=8,start_diis
#self.r2_t = Timer("r2")
#self.energy_t = Timer("energy")

#ldiis = helper_ldiis(self.t1, self.t2, max_diis)
ldiis = helper_ldiis(self.no, self.t1, self.t2, max_diis, self.Local)


elcc = self.lcc_energy(self.Local.Fov,self.Local.Loovv,self.t1, self.t2)
print("CC Iter %3d: lCC Ecorr = %.15f dE = % .5E MP2" % (0,elcc,-elcc))
Expand Down Expand Up @@ -156,9 +157,9 @@ def solve_lcc(self, e_conv=1e-7, r_conv=1e-7, maxiter=100, max_diis=8,start_diis
#print(Timer.timers)
return elcc

#ldiis.add_error_vector(self.t1,self.t2)
#if niter >= start_diis:
#self.t1, self.t2 = ldiis.extrapolate(self.t1, self.t2)
ldiis.add_error_vector(self.t1,self.t2)
if niter >= start_diis:
self.t1, self.t2 = ldiis.extrapolate(self.t1, self.t2)

def local_residuals(self, t1, t2):
"""
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39 changes: 39 additions & 0 deletions pycc/test_032_pnoccd.py
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Original file line number Diff line number Diff line change
@@ -0,0 +1,39 @@
"""
Test basic PNO-CCD energy
"""
# Import package, test suite, and other packages as needed
import psi4
from ccwfn import ccwfn
from lccwfn import lccwfn
from data.molecules import *

psi4.set_memory('2 GB')
psi4.core.set_output_file('output.dat', False)
psi4.set_options({'basis': 'aug-cc-pvdz',
'scf_type': 'pk',
'mp2_type': 'conv',
'freeze_core': 'false',
'e_convergence': 1e-13,
'd_convergence': 1e-13,
'r_convergence': 1e-13,
'diis': 1})
mol = psi4.geometry(moldict["H2O"])
rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True)

maxiter = 100
e_conv = 1e-12
r_conv = 1e-12

#simulation code of pno-ccd
ccd_sim = ccwfn(rhf_wfn, model='CCSD',local='PNO', local_cutoff=1e-7,it2_opt=False,filter=True)
eccd_sim = ccd_sim.solve_cc(e_conv, r_conv, maxiter)

#pno-ccd
lccd = ccwfn(rhf_wfn,model='CCSD', local='PNO', local_cutoff=1e-7,it2_opt=False)
elccd = lccd.lccwfn.solve_lcc(e_conv, r_conv, maxiter)

print("eccd_sim",eccd_sim)
print("elccd", elccd)
assert(abs(eccd_sim - elccd) < 1e-5)


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