-
Notifications
You must be signed in to change notification settings - Fork 12
Description
The example full_cc_codes/lambda_ccsd.py does not converge when the lambda equations are computed. I have changed the DIIS space, even implemented a diis with damping factor for helping with the convergence. Unfortunately, I get the following results:
1-RDM symm norm diff 3.1606623277425273e-16
Solving T-quations
Iteration num energy |dE| ||residual||
Iteration 0 -103.056232440013915 0.232986548292175 2.216091748765739
Iteration 1 -103.052064282296854 0.004168157717061 0.377485733003897
Iteration 2 -103.062046496587783 0.009982214290929 0.141941872950300
Iteration 3 -103.063223290604142 0.001176794016359 0.070201664661950
Iteration 4 -103.065304391395145 0.002081100791003 0.043843119750776
Iteration 5 -103.065944623561393 0.000640232166248 0.022479913642868
Iteration 6 -103.066814279133510 0.000869655572117 0.013963682920329
Iteration 7 -103.066941110059958 0.000126830926447 0.003355120103274
Iteration 8 -103.067004346234128 0.000063236174171 0.001171758299052
Iteration 9 -103.067018003904892 0.000013657670763 0.000304817538127
Iteration 10 -103.067023754023722 0.000005750118831 0.000101811600926
Iteration 11 -103.067024998028302 0.000001244004579 0.000026976631556
Iteration 12 -103.067025478130347 0.000000480102045 0.000008716074717
Iteration 13 -103.067025598848772 0.000000120718425 0.000002445493864
Iteration 14 -103.067025640392629 0.000000041543856 0.000000763725803
Iteration 15 -103.067025651516644 0.000000011124015 0.000000215336387
Iteration 16 -103.067025655183969 0.000000003667324 0.000000066133731
Iteration 17 -103.067025656185294 0.000000001001325 0.000000018859731
Iteration 18 -103.067025656508648 0.000000000323354 0.000000005755608
Iteration 19 -103.067025656598119 0.000000000089472 0.000000001671735
Iteration 20 -103.067025656626043 0.000000000027924 0.000000000506507
Iteration 21 -103.067025656634002 0.000000000007958 0.000000000148609
Iteration 22 -103.067025656636432 0.000000000002430 0.000000000044920
Iteration 23 -103.067025656637156 0.000000000000725 0.000000000013244
Iteration 24 -103.067025656637369 0.000000000000213 0.000000000003989
Iteration 25 -103.067025656637426 0.000000000000057 0.000000000001180
Solving lambda-quations
Iteration num energy |dE| ||residual|| Pseudo-Energy
Iteration 0 -103.067025656637483 0.000000000000000 0.061902991256789 -0.244623040107991
Iteration 1 -103.067025656637483 0.000000000000000 0.064561882484795 -0.232763166168601
Iteration 2 -103.067025656637483 0.000000000000000 0.067497247928935 -0.232639362607777
Iteration 3 -103.067025656637483 0.000000000000000 0.070500036466987 -0.231620510741696
Iteration 4 -103.067025656637483 0.000000000000000 0.073612737350275 -0.230793807189295
Iteration 5 -103.067025656637483 0.000000000000000 0.045750711213634 -0.229930176982347
Iteration 6 -103.067025656637497 0.000000000000014 0.033487323715146 -0.237884197289667
Iteration 7 -103.067025656637497 0.000000000000000 0.029575867406433 -0.241550606501160
Iteration 8 -103.067025656637512 0.000000000000014 0.029107117143574 -0.242673623344191
Iteration 9 -103.067025656637512 0.000000000000000 0.029795315970001 -0.244778529215158
Iteration 10 -103.067025656637512 0.000000000000000 0.031458285877227 -0.245923188995666
Iteration 11 -103.067025656637526 0.000000000000014 0.032884333760397 -0.246814101665558
Iteration 12 -103.067025656637526 0.000000000000000 0.034088611072245 -0.247959066282213
.
.
.
Iteration 97 -103.067025656637583 0.000000000000000 0.015741456249744 -0.238821414330095
Iteration 98 -103.067025656637583 0.000000000000000 0.015652219907955 -0.239530328592024
Iteration 99 -103.067025656637583 0.000000000000000 0.015651057314544 -0.239775913663954
raise ValueError("Did not converge")
ValueError: Did not converge
Is this something normal, or I am missing something in this example? Thanks in advance for your help