Rewrite interface of hartree_fock function #23

mfherbst · 2017-09-12T14:06:54Z

More general parameter map structure
High-level interface using kwargs and low-level interface using an ScfParameters object
Update examples to new interface
Reimplement forwarding parameters to output state
Test re-running calculation from the forwarded parameters
Reimplement guess from previous calculation
Reimplement writing parameters to hdf5 and yaml archive

This class is now called HfParameters and is much less bloaty. The input handling is done directly with pointers and numpy arrays instead of the std::vector<double> structures and similar. This commit breaks the python interface.

Make the class much more general such that it could be easily applied to Kohn-Sham problems as well

Easily transfer scf solutions between a description of numpy arrays and a description of lazyten::Eigensoltion which is used on the c++ sdie.

Makes it easy to obtain and use virtual/occupied subspaces of tensors running over scf orbital indices.

Numpy representers work and numpy strip_special function

Note that the tests still fail.

This way the test does not fail in case the coefficients which are found by the routine are not exactly the ones in the reference but related by an unitary rotation.

mfherbst added 30 commits August 8, 2017 16:37

uhf vs rhf plots

c275f47

Add scipy as dependency

bc32d2d

Remove PackageModuleLocation variable

bb22a20

Wrapper structure to mimic the upcoming interface

50d35ff

New MolecularSystem class which integrates with gint Structure

f71857d

Remove available_features (now in gint python module)

99ee2df

Copy setup.cfg from gint

993592d

Change structure of Parameters class

939b356

This class is now called HfParameters and is much less bloaty. The input handling is done directly with pointers and numpy arrays instead of the std::vector<double> structures and similar. This commit breaks the python interface.

Integrate with namespace template parameter

909a0f6

External guess method removed (will be handled in python)

523a695

Export value of restriction_type

9d3e34d

Add setup.cfg to update_from_sister

7726a07

Derive MolecularSystem off gint.Structure

560f081

Use gint available_basis_types version now

b33c640

Amend config with vector type

5879a1d

Replace HfParameters by ScfParameters

fd416fd

Make the class much more general such that it could be easily applied to Kohn-Sham problems as well

Add ScfSolutionView class to interact with numpy

9a444da

Easily transfer scf solutions between a description of numpy arrays and a description of lazyten::Eigensoltion which is used on the c++ sdie.

Construction site: New hf interface

1412eee

First working HF over new interface

d0b7685

Introduce soarray object

aa260c8

Makes it easy to obtain and use virtual/occupied subspaces of tensors running over scf orbital indices.

Allow basis construction on the fly

faa0f0f

Change formatting in second part of _hartree_fock

9f764ab

Export t2 amplitudes in more useful form

9b18b20

tree-like dict in form of the ParameterMap class

0a6dde0

Refactor hartree_fock tree->map step

b62d42d

Use n_bas from IntegralCollection

f8940d9

Refactor and split hartree_fock function

25b2fe0

Update libint and krims

997360b

More hartree_fock refactoring

e45bd35

Mention libcint in Readme

9c485ae

mfherbst added 17 commits October 7, 2017 22:07

Make generate_refdata more PEP8 compatible

26a172e

Make test executables run

7d5e54b

Make generate_testdata PEP8 compatible

d0719e6

Update testdata input data structure

cc5f28f

Allow system/charge to be auto-determined in ScfParameters

2c91a5b

Allow stepwise strip_special

45294b9

Bugfixes in yaml utils

fe3ad4d

Numpy representers work and numpy strip_special function

Update testdata generator script to new molsturm version

29465bf

Make guesses for UHF work

e67f027

Get testscripts to run without error

b92e17c

Note that the tests still fail.

Remove useless statement

3e755d7

Amend testdata to new molsturm version

7c70937

Exptract overlap in AOs

98494d9

Update gint

5a925f0

Use system packages

ace3bc6

Enable libcint in Travis builds

103854e

Tests PEP8 compatiblity1

2ec3523

mfherbst force-pushed the dev-new-python-interface branch from c1b9e5e to ace3bc6 Compare October 8, 2017 21:53

mfherbst added 4 commits October 9, 2017 10:40

Make tests more compatible with older SWIG and python 3.4

4b43b0c

Need to install scipy to run the tests

3700036

Tests scripts are compliant with PEP8

6f463fe

Introduce unitary rotation for coefficients

db72fbd

This way the test does not fail in case the coefficients which are found by the routine are not exactly the ones in the reference but related by an unitary rotation.

mfherbst force-pushed the dev-new-python-interface branch from 082fc56 to 49085d7 Compare October 9, 2017 12:09

Switch to gcc 7 on Travis

0da9165

mfherbst force-pushed the dev-new-python-interface branch from 49085d7 to 0da9165 Compare October 9, 2017 12:15

mfherbst added 2 commits October 9, 2017 14:55

Rename integrals subtree to discretisation

e17ac63

Make sure PYTHONPATH environment is taken into account

0a13140

mfherbst force-pushed the dev-new-python-interface branch from e1e854a to 0a13140 Compare October 9, 2017 12:55

mfherbst merged commit 314cca5 into master Oct 9, 2017

mfherbst deleted the dev-new-python-interface branch October 9, 2017 13:12

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Rewrite interface of hartree_fock function #23

Rewrite interface of hartree_fock function #23

mfherbst commented Sep 12, 2017 •

edited

Rewrite interface of hartree_fock function #23

Rewrite interface of hartree_fock function #23

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mfherbst commented Sep 12, 2017 • edited

mfherbst commented Sep 12, 2017 •

edited