Draft of CCLR for computing polarizability #70
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| polar1 = 0 | ||
| polar2 = 0 | ||
| pertbar_A = self.pertbar[pertkey_a] | ||
| Avvoo = pertbar_A.Avvoo.swapaxes(0, 2).swapaxes(1, 3) |
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Why isn't this done within perbar()?
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| omega1 = 0.0656 | ||
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| # Creating dictionaries |
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I don't want the user interface to be so complicated to obtain the polarizability, but we can stick with this for now and make those changes on another PR.
| @@ -391,14 +504,310 @@ def r_X2(self, pertbar, omega): | |||
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| return r_X2 | |||
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| def in_Y1(self, pertbar, X1, X2): | |||
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I don't understand the in_Y1()/r_Y1() and in_Y2()/r_Y2() combinations. Why can't we just have r_Y1() and r_Y2() in analogy to the corresponding right-hand perturbed wave function residuals?
Update: Wait, maybe I do. Are these the components of the r_Y1 and r_Y2 residuals that aren't dependent on Y1 and Y2 so you only want to compute them once?
pycc/ccresponse.py
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| hbar = self.hbar | ||
| L = self.H.L | ||
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| # Inhomogenous terms appearing in Y1 equations |
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I would move this up and elaborate so that it's clear to others right away what's going on in these functions.
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I have moved it up and elaborated on the solve left function.
Working to fix new CI problems.
Added CPNO++ to local
Mini conda version for CI
Fixing miniconda version issues for CI
Adding the missing term in T3 equation for RT-CC3
…C_linresp_cleaner Merge remote to local
…lean call at top of 36.
…in favor of psi4.set_output_file.
… from previous tests.
…f test 36 to see if that fixes the problem generally.
Description
This PR implements the "asymmetric" CCLR function to compute polarizability within PyCC.
Todos
Notable points that this PR has either accomplished or will accomplish.
Status