Read and write orbital rotation parameters #4580

markdewing · 2023-05-01T04:49:46Z

Implement write/readVariationalParameters for orbital rotation.

The parameters associated with either global rotation or a history list are stored to the VP HDF file.

The parameters in myVars are also saved so the first call to resetParameters works correctly. The first call occurs in WaveFunctionFactory::buildTWF after the VP file is read. By "works correctly" , I mean the parameters set in myVars and the parameters in read into VariableSet match, so the change in parameters in RotatedSPOs::resetParametersExclusive is zero, and that causes no change to the carefully restored rotation matrices.

There are unit tests that do minimal testing of the code paths. There will need to be more complete tests of this functionality.

What type(s) of changes does this code introduce?

Delete the items that do not apply

New feature

Does this introduce a breaking change?

No

What systems has this change been tested on?

desktop

Checklist

Update the following with a yes where the items apply. If you're unsure about any of them, don't hesitate to ask. This is
simply a reminder of what we are going to look for before merging your code.

Yes. This PR is up to date with current the current state of 'develop'
Yes. Code added or changed in the PR has been clang-formatted
Yes This PR adds tests to cover any new code, or to catch a bug that is being fixed
No. Documentation has been added (if appropriate)

Add functions for applying either global rotation or history list. The choice of history list vs. global rotation for a given run can be independent of how is was stored in the VP file. That is, the method used to restore the parameters in RotatedSPOs is determined by what method is stored in the VP file. Once the parameters in the RotatedSPO class are set up, it does not matter what method future optimization runs use.

ye-luo · 2023-05-01T15:48:20Z

src/QMCWaveFunctions/RotatedSPOs.cpp

+  hout.push("RotatedSPOs");
+  if (use_global_rot_)
+  {
+    hid_t grp                   = hout.push("rotation_global");


Do you mind picking up #4547?

Does this need to be done in this PR though?
Merge this and keep moving?
@markdewing your preferences?

I would prefer to make the change in #4547 separate from this PR.

#4547 is definitely a separate PR. I would like it to be addressed instead of mentioning the same issue in multiple PRs. We can let this PR. go.

prckent · 2023-05-01T16:07:41Z

Test this please

ye-luo · 2023-05-01T16:29:48Z

src/QMCWaveFunctions/RotatedSPOs.cpp

+  if (use_global_rot_)
+  {
+    hid_t grp                   = hout.push("rotation_global");
+    std::string rot_global_name = std::string("rotation_global_") + SPOSet::getName();


Could you add const if the variable won't be modified?

We should have a separate discussion about what good ideas we want to enforce on the code. Adding 'const' to variables is not listed in the "Uses of const" section of the coding standards. And I question whether it's necessary for variables - it adds extra characters to the declaration without adding a lot of information (IMO).

ye-luo · 2023-05-01T16:29:53Z

src/QMCWaveFunctions/RotatedSPOs.cpp

+    hid_t grp                   = hout.push("rotation_global");
+    std::string rot_global_name = std::string("rotation_global_") + SPOSet::getName();
+
+    int nparam = myVarsFull.size();


Could you add const if the variable won't be modified?

int nparam = myVarsFull.size();

seems to initialize nparam as myVarsFull.size() and it may be modified.

const int nparam = myVarsFull.size();

made it clear. No modification will be applied on nparam. It can be safely used as myVarsFull.size() in the intended scope.

I used nparam as a shortcut name for myVarsFull.size() here and as a shortcut name for myVars.size() later. While these are technically in different scopes and the compiler is okay with the name reuse, it might be confusing to the reader. I updated the shortcut name to nparam_full when referring to myVarsFull.size().

That is exactly the purpose of using const to enhance readability. I have seen temp being reused in a similar way and completely destroys the readability.

ye-luo · 2023-05-01T16:30:09Z

src/QMCWaveFunctions/RotatedSPOs.cpp

+  else
+  {
+    hid_t grp   = hout.push("rotation_history");
+    size_t rows = history_params_.size();


Could you add const if the variable won't be modified?

ye-luo · 2023-05-01T16:31:02Z

src/QMCWaveFunctions/RotatedSPOs.cpp

+    size_t rows = history_params_.size();
+    size_t cols = 0;
+    if (rows > 0)
+      cols = history_params_[0].size();


const size_t cols = rows > 0 ? history_params_[0].size() : 0;

ye-luo · 2023-05-01T16:31:22Z

src/QMCWaveFunctions/RotatedSPOs.cpp

+      for (size_t j = 0; j < cols; j++)
+        tmp(i, j) = history_params_[i][j];
+
+    std::string rot_hist_name = std::string("rotation_history_") + SPOSet::getName();


Could you add const if the variable won't be modified?

ye-luo · 2023-05-01T16:32:43Z

src/QMCWaveFunctions/RotatedSPOs.cpp

+  if (!hin.getShape<RealType>(rot_param_name, sizes))
+    throw std::runtime_error("Failed to read rotation_params in VP file");
+
+  int nparam_actual = sizes[0];


Could you add const if the variable won't be modified?

ye-luo · 2023-05-01T16:32:46Z

src/QMCWaveFunctions/RotatedSPOs.cpp

+  }
+
+  hin.push("rotation_params", false);
+  std::string rot_param_name = std::string("rotation_params_") + SPOSet::getName();


Could you add const if the variable won't be modified?

ye-luo · 2023-05-01T16:32:53Z

src/QMCWaveFunctions/RotatedSPOs.cpp

+    throw std::runtime_error("Failed to read rotation_params in VP file");
+
+  int nparam_actual = sizes[0];
+  int nparam        = myVars.size();


Could you add const if the variable won't be modified?

src/QMCWaveFunctions/tests/test_RotatedSPOs.cpp

ye-luo · 2023-05-01T16:38:17Z

src/QMCWaveFunctions/tests/test_RotatedSPOs.cpp

@@ -21,6 +21,7 @@
 #include "QMCWaveFunctions/EinsplineSetBuilder.h"
 #include "QMCWaveFunctions/RotatedSPOs.h"
 #include "checkMatrix.hpp"
+#include "FakeSPO.h"

 #include <stdio.h>


stdio.h->cstdio

This kind of change is starting to feel overly picky. Part of my motivation for #4559 was to make these kind of small but widespread updates to the code base separately. Then hopefully new code would pick up the changes by copying the updated code, and reviews would need to be less concerned about these kind of changes.

Sorry about. Fair point. It is a line not part of this PR.
I actually just wanted to take a note as I was reading through the code base and raise awareness of developers.

ye-luo

Although getting pushbacks, I still feel the need of using const more than the current state. Will update dev docs.

ye-luo · 2023-05-01T18:34:11Z

Test this please

prckent

As this gets tweaked further, I'll note that I do agree that adding const does improve readability, particularly for things like int nparam = myVars.size();. A casual reader can more readily see what will or will not be changed.

markdewing added 4 commits April 30, 2023 23:14

Add access to myVars for testing

b3fd323

Add test for read/write of rotation parameters

0136a8e

Fix index error

c46a6dd

ye-luo reviewed May 1, 2023

View reviewed changes

markdewing added 2 commits May 1, 2023 12:06

Use RAII and scope to close HDF VP file.

ac571b5

Use nparams_full as a name for clarity.

9e6caff

ye-luo approved these changes May 1, 2023

View reviewed changes

prckent self-requested a review May 1, 2023 21:15

prckent approved these changes May 1, 2023

View reviewed changes

prckent merged commit 81f9e4b into QMCPACK:develop May 1, 2023

markdewing deleted the rw_rotation_params branch May 2, 2023 04:34

prckent mentioned this pull request Aug 18, 2023

Rc 3170 #4702

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Read and write orbital rotation parameters #4580

Read and write orbital rotation parameters #4580

markdewing commented May 1, 2023

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Read and write orbital rotation parameters #4580

Read and write orbital rotation parameters #4580

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markdewing commented May 1, 2023

What type(s) of changes does this code introduce?

Does this introduce a breaking change?

What systems has this change been tested on?

Checklist

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