Additional operator integrals and selection of gauge origin #169

frieschneider · 2023-08-03T07:36:41Z

Operator integrals:
For the pyscf backend I added additional operator integrals:

diamagnetic magnetizability
electric quadrupole
electric quadrupole traceless
selection of gauge origin (origin, mass_center, charge_center, [x,y,z])

and the

nuclear coordinates
number of atoms
nuclear masses
nuclear charges

as reference state properties.

The magnetic dipole moment operator integrals are zero for adc1 for linear molecules for the coordinate parallel to the main axis. I added to the conjugate solver to return "is zero" for this integral and exit.

Testing:
test_properties_consistencty.py:
I added the different gauge origins, which would require the addition of testdata.

test_properties.py
I added the electric quadrupole, requires regenerating testdata and new testdata.

ToDo:

Testing
Zero integrals

Workflow:
Selection of the gauge origin:
state = adcc.adc1(scfres, n_states=1, gauge_origin="origin")

…hecks for gauge origin dependent operators. Change the default selection of gauge origin for operator integrals to origin.

maxscheurer

Thanks a lot! Some initial comments from a first quick look 😁
Can you please have a look at this, too, @apapapostolou @Drrehn?

adcc/backends/pyscf.py

maxscheurer · 2023-08-21T20:39:03Z

adcc/backends/pyscf.py

+    def get_coordinates(self):
+        coords = self.scfres.mol.atom_coords()
+        coords = np.reshape(coords, (3 * coords.shape[0]))
+        return coords


Why do the coordinates/other properties above need to be exposed?

The idea was to be able to compute nuclear momets (electric quadrupole & electric quadrupole traceless) with different gauge origins in responsefun.

In principle, a selection of different gauge origins should be possible within the get_nuclear_multipole method of the HartreeFockProvider class. However, this is a little more complicated here than for the operator integrals because also libadcc would need to be changed for this and we only need it for multipoles with an order > 1. Then the coordinates etc. would not need to be exposed, which would definitely make more sense. @maxscheurer do you have an idea how we could handle this?

These new properties can then be deleted.

adcc/solver/conjugate_gradient.py

adcc/ReferenceState.py

adcc/backends/molsturm.py

… into tests_operators

frieschneider · 2024-09-19T12:08:44Z

The selection of the origin is now an argument of the respective property, i.e. state.reference_state.operators.magnetic_dipole('mass_center').

I changed the tests so that I can reproduce some reference data I previously generated. However, I think my tests and how I generated this reference data can still be improved.
(So far I still need to change the generation of the reference data for the new implementation. )

Thus, @apapapostolou , @Drrehn , @maxscheurer maybe we should talk about how I should generate reference data and how to change the tests?

apapapostolou

As for the reference data, I think you should not regenerate all the reference data for each gauge origin but only have different operator integrals.

adcc/backends/pyscf.py

adcc/ElectronicTransition.py

adcc/OperatorIntegrals.py

adcc/backends/pyscf.py

apapapostolou · 2024-10-10T13:24:18Z

adcc/backends/pyscf.py

+    def get_coordinates(self):
+        coords = self.scfres.mol.atom_coords()
+        coords = np.reshape(coords, (3 * coords.shape[0]))
+        return coords


In principle, a selection of different gauge origins should be possible within the get_nuclear_multipole method of the HartreeFockProvider class. However, this is a little more complicated here than for the operator integrals because also libadcc would need to be changed for this and we only need it for multipoles with an order > 1. Then the coordinates etc. would not need to be exposed, which would definitely make more sense. @maxscheurer do you have an idea how we could handle this?

frieschneider · 2024-10-18T12:46:45Z

Concerning the new tests:

I updated the test and in order to do that I also needed to generate new hf data with pyscf.
I adapted the dump_pyscf.py script (from the submodule adcc-testdata).

You can find the modified file in my HeiBox:
https://heibox.uni-heidelberg.de/d/7d2e9c3c6dbc4f8eb217/

I needed to regenerate new adcc reference data, I changed the file generate_adcc_reference.py, however, this changed file can be found in this pull request.

The new reference files can be generated with the provided scripts. Should I add the updated reference data to the HeiBox as well?

maxscheurer · 2024-10-18T14:12:01Z

Probably the reference data (adcc ref, that is) need to be re-generated once #175 is merged because that affects the data as well.

apapapostolou · 2024-10-23T12:24:36Z

@frieschneider #175 has been merged. You can now regenerate the reference data and then make it available to me so that I can upload it.

adcc/backends/pyscf.py

adcc/testdata/dump_reference_adcc.py

adcc/testdata/generate_reference.py

apapapostolou · 2024-10-23T16:00:36Z

adcc/backends/pyscf.py

+    def get_coordinates(self):
+        coords = self.scfres.mol.atom_coords()
+        coords = np.reshape(coords, (3 * coords.shape[0]))
+        return coords


These new properties can then be deleted.

apapapostolou · 2024-10-23T16:19:46Z

libadcc/HartreeFockSolution_i.hh

-  ///@{
-  /** Fill a buffer with nuclear multipole data for the nuclear multipole of
-   *  given order. */
-  virtual void nuclear_multipole(size_t order, scalar_type* buffer,


I would definitely not delete this from the base class because nuclear dipoles should be a requirement for the backend. I would rather distinguish between nulcear_dipole and nuclear_multipole and the latter could then be implemented on the Python side only.

frieschneider · 2024-10-25T15:09:12Z

I implemented the nuclear quadrupole moments with the help of @apapapostolou and @jonasleitner.
I needed to adapt the old hfdata for the tests because with the newly generated hfdata some atd tests failed (the same problem which was as already mentioned in PR Transition dipole moments for asymmetric operators #158 )
I will share the new reference data with @apapapostolou

apapapostolou · 2024-10-28T17:04:56Z

@frieschneider I uploaded the reference data to https://wwwagdreuw.iwr.uni-heidelberg.de/adcc_test_data/0.7.0/ for you. You need to change the URL accordingly and also adapt the SHA256SUMS file.

adcc/ReferenceState.py

adcc/backends/pyscf.py

Friederike Schneider and others added 15 commits September 29, 2022 10:22

Integrale und Reference state properties: masses, charges, n_atoms

096d5d1

test

028a92b

Adapt mtms, transition density (antisymmetric ops)

f80568f

Integrals (PySCF) and warnings (others)

09839e9

SCF backends integrals

350add0

gauge origin selection

aa9772e

Resolve merge conflicts

c0e6d8e

Generate new testdata, make sure old tests still working

2d8f470

New consistency tests for electric quadrupole operator. Consistency c…

bc6ecaf

…hecks for gauge origin dependent operators. Change the default selection of gauge origin for operator integrals to origin.

Code Cleanup

e432d0a

clean up conjugate gradient, clean up code, generate reference data

5b745cb

generate testdata

6a2faf1

Undo changes in generate_hfdata files

ce1fac0

Code Cleanup. Better Descriptions etc.

6c7eff9

small changes

a1592e4

maxscheurer reviewed Aug 21, 2023

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frieschneider and others added 5 commits August 24, 2023 09:58

GitHub comments, backend warning and solver

3932880

Merge branch 'adc-connect:master' into tests_operators

aaa4ccf

make gauge origin selection only property related

1b923f4

Merge branch 'tests_operators' of https://github.com/frieschneider/adcc…

43cba02

… into tests_operators

clean up code, pyscf nuclear mutlipoles

70d9f90

remove debug prints

dfeb7cb

apapapostolou requested changes Oct 10, 2024

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frieschneider added 3 commits October 11, 2024 10:12

Github comments part 1

56ece3f

Update Tests

e94b913

Code Style

58b1ee6

maxscheurer mentioned this pull request Oct 17, 2024

Roadmap for 0.16.0 #113

Open

12 tasks

move nuclear moments from c++ to python.

83b5c62

frieschneider marked this pull request as ready for review October 21, 2024 11:53

typo: nuclear_total_charge

ba41ef7

Merge branch 'master' into tests_operators

59d04a1

apapapostolou reviewed Oct 23, 2024

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frieschneider force-pushed the tests_operators branch 4 times, most recently from 6230903 to a77f3bc Compare October 25, 2024 14:28

Github comments, nuclear quadrupole moments

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apapapostolou reviewed Oct 28, 2024

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frieschneider and others added 3 commits October 29, 2024 09:31

Github comments, new testdata

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C++ tests

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frieschneider force-pushed the tests_operators branch from 768cf35 to 22c8d13 Compare October 29, 2024 13:03

frieschneider and others added 2 commits October 29, 2024 14:07

Code style

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Merge branch 'master' into tests_operators

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Additional operator integrals and selection of gauge origin #169

Additional operator integrals and selection of gauge origin #169

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Additional operator integrals and selection of gauge origin #169

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Additional operator integrals and selection of gauge origin #169

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Concerning the new tests:

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