Spin adapted dsrg #182

lcyyork · 2020-02-25T13:01:39Z

Description

Spin-adapted DSRG implementation.

User Notes

Fix a bug of state averaging in ActiveSpaceSolver.
Add supports of spin-averaged RDMs in RDMs and ActiveSpaceSolver classes.
Implement the spin-adapted single commutators up to singles and doubles.
Add complete supports of PT2, PT3, LDSRG(2) energies.
Support non-semicanonical orbitals and completely zeroing CCVV block.

The spin-adapted DSRG code is arranged in the following way:

SADSRG --|
         -- SA_MRDSRG (nonperturbative DSRG implementation)
         |
         -- SA_DSRGPT --|
                        -- SA_MRPT2 (DSRG-MRPT2 implementation)
                        |
                        -- SA_MRPT3 (DSRG-MRPT3 implementation)

Checklist

Add several tests under groups mrdsrg-spin-adapted, mrdsrg-spin-adapted-pt2, and mrdsrg-spin-adapted-pt3.
Removed comments in code and input files
Checked for redundant headers
Checked for consistency in the formatting of the output file
Documented new features in the manual
Ready to go!

TODOs

Implement internal amplitudes for general PT
Test speed for PT2 threading
The test cases' numbers may be updated when Psi4's CASSCF problem is fixed.

codecov · 2020-02-25T20:07:48Z

Codecov Report

Merging #182 into master will increase coverage by 1.98%.
The diff coverage is 94.41%.

@@            Coverage Diff             @@
##           master     #182      +/-   ##
==========================================
+ Coverage    64.1%   66.09%   +1.98%     
==========================================
  Files         171      189      +18     
  Lines       40573    43638    +3065     
==========================================
+ Hits        26010    28841    +2831     
- Misses      14563    14797     +234

Impacted Files	Coverage Δ
src/base_classes/state_info.h	`50% <ø> (ø)`	⬆️
src/sci/fci_mo.h	`10% <ø> (ø)`	⬆️
src/mrdsrg-spin-integrated/master_mrdsrg.h	`29.41% <ø> (ø)`	⬆️
src/orbital-helpers/semi_canonicalize.h	`100% <ø> (ø)`	⬆️
src/base_classes/dynamic_correlation_solver.h	`100% <ø> (ø)`	⬆️
src/mrdsrg-helper/dsrg_time.h	`100% <ø> (ø)`	⬆️
src/base_classes/active_space_solver.h	`100% <ø> (ø)`	⬆️
src/mrdsrg-spin-integrated/mrdsrg_nonpt.cc	`20.86% <0%> (ø)`	⬆️
src/mrdsrg-spin-adapted/sa_mrdsrg_amps.cc	`100% <100%> (ø)`
src/base_classes/state_info.cc	`92.15% <100%> (+7.84%)`	⬆️
... and 52 more

Continue to review full report at Codecov.

Legend - Click here to learn more
Δ = absolute <relative> (impact), ø = not affected, ? = missing data
Powered by Codecov. Last update c7a6907...c0507e1. Read the comment docs.

lcyyork · 2020-02-25T20:21:37Z

@henankf223 @fevangelista This PR is not ready because the actual spin-adapted DSRG is not yet implemented. However, I made changes to ActiveSpaceSolver and RDMs to average spin multiplets. Now, the spin-integrated DSRG code should be able to handle any spin cases by setting SPIN_AVG_DENSITY to True.

fevangelista · 2020-03-13T19:59:21Z

@lcyyork: thanks! I will download a copy and start to go over it!

fevangelista

This looks very good. I think that we should have it tested for a bit before adopting it just to make sure all works well together. Any concerns on your part or things that remain to be done?

fevangelista · 2020-03-18T20:06:29Z

docs/sphinx/methods/dsrg.rst

+  ::
+
+     correlation_solver  sa-mrdsrg  # spin-adapted DSRG computation
+     spin_avg_density    true       # must use spin-averaged densities


Could we get rid of the variable spin_avg_density? At least we should have logic to enforce that when sa-mrdsrg is set then spin_avg_density = True.

OK, let me work on it.

fevangelista · 2020-03-18T20:07:17Z

pymodule.py

@@ -270,7 +274,11 @@ def compute_dsrg_unrelaxed_energy(correlation_solver_type, rdms, scf_info, optio
                                  ints, mo_space_info, Ua, Ub):
    Heff_actv_implemented = False

-    if correlation_solver_type == "MRDSRG_SO":
+    if correlation_solver_type == "SA-MRDSRG":


Here is a good spot for testing that spin_avg_density is set to true.

src/base_classes/active_space_solver.cc

fevangelista · 2020-03-18T20:10:05Z

src/base_classes/active_space_solver.cc

    }
    print_energies(state_energies_map_);
    return state_energies_map_;
 }

 void ActiveSpaceSolver::print_energies(std::map<StateInfo, std::vector<double>>& energies) {
    print_h2("Energy Summary");
-    psi::outfile->Printf("\n    Multi.  Irrep.  No.               Energy");
-    std::string dash(41, '-');
+    psi::outfile->Printf("\n    Multi.(ms)  Irrep.  No.               Energy");


Is this M_S? If yes we can just replace

Suggested change

psi::outfile->Printf("\n Multi.(ms) Irrep. No. Energy");

psi::outfile->Printf("\n M_S Irrep. No. Energy");

No, there are two values here. One is for multiplicity (i.e., Multi.) and the other is for MS that is in the parentheses.

fevangelista · 2020-03-18T20:10:55Z

src/base_classes/active_space_solver.cc

    std::string dash(ltotal, '-');
-    psi::outfile->Printf("\n    Irrep.  Multi.  Nstates");
+    psi::outfile->Printf("\n    Irrep.  Multi.(ms)      N");


Same as the last one.

fevangelista · 2020-03-18T20:24:31Z

src/base_classes/rdms.cc

        have_L3bbb_ = true;
    }
    return L3bbb_;
 }

+ambit::Tensor RDMs::SFg2() {


Can you give the precise definition of what this returns in the header file?

fevangelista · 2020-03-18T20:30:02Z

src/base_classes/rdms.h

    /// @return the beta-beta-beta 3-RDM
-    ambit::Tensor g3bbb() const { return g3bbb_; }
+    ambit::Tensor g3bbb();

    // Spin-free RDMs

    /// @return the spin-free 2-RDM


Here add definition of what does this return.

fevangelista · 2020-03-18T20:30:32Z

src/base_classes/rdms.h

 };

+/**


This is great!

fevangelista · 2020-03-18T20:32:00Z

src/mrdsrg-helper/dsrg_mem.h

+
+namespace forte {
+
+class DSRG_MEM {


Can this be used for other codes? If it can then let's not be specific (DSRG). It might be nice to start it outside of the DSRG codes. However, this might not play well with python.

This class is just for memory inspection before any actual DSRG computation. So this class might be useful for other dynamical correlation solver.

fevangelista · 2020-03-18T20:32:14Z

src/mrdsrg-helper/dsrg_mem.h

+#include "base_classes/mo_space_info.h"
+
+namespace forte {
+


What does this class do?

This class is created to check/print the memory usage before any real DSRG computation. Different DSRG levels have different memory requirement and it is useful to terminate the job if it lacks of memory.

Basically the user sets the max memory available and a map of the space character to its size (e.g., 'c': 20, 'a': 4, 'v': 80, 'h': 24, 'p': 84, 'g': 104).

Take LDSRG(2) as an example. It stores F, V, T1, T2, Hbar1, Hbar2, and other intermediates. To compute the memory usage of T1 and T2, the user can add_entry and pass the name and the labels: add_entry("T1 and T2 amplitudes", {"hp", "hhpp"});. This will be computed as 8 * (24 * 84 + 24 * 24 * 84 * 84), which will be subtracted from the max available memory.

To indicate two sets of global intermediates used in LDSRG(2) both of sizes g^2 + g^4, the uset can say add_entry("Global intermediates", {"gg", "gggg"}, 2);.

Besides global memory usage, there are also local usage. In this case, the max local memory usage will be the bottleneck. To add a local memory usage, use add_entry("Local storage for S1 and S2 amplitudes", {"hp", "hhpp"}, 1, false);

The print function will print all passed-in entries in a table and terminate the job if the global memory plus the max local memory is greater than the max available set by the user.

apply a suggestion from code review Co-Authored-By: fevangelista <francesco.evangelista@gmail.com>

…/forte into spin-adapted-dsrg

fevangelista · 2020-03-27T15:29:35Z

docs/sphinx/methods/dsrg.rst

+  the user should specify the following keyword:
+  ::
+
+     spin_avg_density    true       # use spin-summed reduced density matrices


Is this obsolete now? If it is, it might still be a good idea to mention it somewhere, either here or in a section on active space solvers.

BTW, how do you feel about moving our manual to jupyter?

No, it is not obsolete. It shows the user should specify this keyword to run jobs with even multiplicities using the spin integrated code. I will emphasize this using bold font.

I am OK to move them to Jupyter but not sure what the benefit is. I assume they will still be markdown in Jupyter.

fevangelista · 2020-03-27T15:32:21Z

@lcyyork: can you run the full test suite and make sure everything works?

lcyyork · 2020-03-28T14:00:28Z

@fevangelista All tests pass on my computer.

lcyyork added 10 commits December 10, 2019 15:40

remove timer casscf grad

b2d34e3

Merge branch 'master' of https://github.com/evangelistalab/forte

e83b2c2

Merge branch 'master' of https://github.com/evangelistalab/forte

dd75e31

Merge branch 'master' of https://github.com/evangelistalab/forte

cca8d68

Merge branch 'master' of https://github.com/evangelistalab/forte

4dc6753

add option for averaging spin multiplets

1cf044a

add logic for averaging spin multiplets

ad9114d

merge new options syntax

01ea643

remove semicolon

26e3af8

add spin-free support to RDMs

15806d6

fix FCI-7

e4dc2c7

lcyyork added 17 commits February 27, 2020 02:15

some clean up of sadsrg

091eb0c

add N2 test case

a40a44b

spin adapt [H,T]

14c63b5

rename functions in RDMs

2888134

fix last commit

a3aca2d

move a few options to correlationsolver

cee0376

more clean up

e0bf84e

spin adapt non-df mrdsrg

543990d

add some optimizations for computing [H, T]

7ace293

add poor man's DF

22a7730

prepare for consider permutation manually

db57ade

save an intermediate for C2 hp

760e93d

add ldsrg2 specific commutator

0df4005

add two test cases for non-df

1d2eb08

minor changes

0b994cd

clean up seq with df

1365387

add a seq-df-nivo test case

13beb55

lcyyork requested a review from tyzhang1993 March 12, 2020 16:44

lcyyork added 2 commits March 13, 2020 18:38

add manual

2c9fdbc

fix problems for zero 3 cumulant

3eec98e

add disclaimer

0fa1709

fevangelista requested changes Mar 18, 2020

View reviewed changes

lcyyork and others added 14 commits March 19, 2020 19:02

Update src/base_classes/active_space_solver.cc

b3f056f

apply a suggestion from code review Co-Authored-By: fevangelista <francesco.evangelista@gmail.com>

more comments on rdms.h

541016e

Merge branch 'spin-adapted-dsrg' of https://github.com/evangelistalab…

2e36666

…/forte into spin-adapted-dsrg

add some comments of avg_weights in active_space_solver

38a89d6

move the logic of avg_ms to the end of make_state_weights_map

7f95918

fix a bug for avg_state in active_space_solver

1cfaf74

add print for state_weights

a005d2b

separate compute_rdms; fix a printing bug

e37b2a3

use ms-avg density for sa-mrdsrg by default

7fbb6a1

update manual

e037076

fix test cases

ab761ad

disable psi4 casscf for pt2-4

b4e9ca5

remove the tensor printing

9a26329

add a test case for average weights

9a98543

lcyyork requested a review from fevangelista March 26, 2020 08:58

fevangelista approved these changes Mar 27, 2020

View reviewed changes

fix manual

1afc98d

clang-format semi_canonicalize.h

c0507e1

lcyyork mentioned this pull request Mar 29, 2020

TODOs for the spin-adapted MRDSRG #185

Open

3 tasks

lcyyork merged commit 03bd753 into master Mar 29, 2020

lcyyork deleted the spin-adapted-dsrg branch March 29, 2020 03:53

lcyyork mentioned this pull request Nov 17, 2020

Internal Excitations for GAS-DSRG #204

Closed

11 tasks

Provide feedback

Saved searches

Use saved searches to filter your results more quickly

Spin adapted dsrg #182

Spin adapted dsrg #182

lcyyork commented Feb 25, 2020 •

edited

Loading

codecov bot commented Feb 25, 2020 •

edited

Loading

lcyyork commented Feb 25, 2020

fevangelista commented Mar 13, 2020

fevangelista left a comment

fevangelista Mar 18, 2020

lcyyork Mar 19, 2020

fevangelista Mar 18, 2020

fevangelista Mar 18, 2020

lcyyork Mar 19, 2020

fevangelista Mar 18, 2020

lcyyork Mar 19, 2020

fevangelista Mar 18, 2020

fevangelista Mar 18, 2020

fevangelista Mar 18, 2020

fevangelista Mar 18, 2020

lcyyork Mar 19, 2020

fevangelista Mar 18, 2020

lcyyork Mar 19, 2020 •

edited

Loading

fevangelista Mar 27, 2020

fevangelista Mar 27, 2020

lcyyork Mar 28, 2020

fevangelista commented Mar 27, 2020

lcyyork commented Mar 28, 2020

	psi::outfile->Printf("\n Multi.(ms) Irrep. No. Energy");
	psi::outfile->Printf("\n M_S Irrep. No. Energy");

		};

		/**

		#include "base_classes/mo_space_info.h"

		namespace forte {

Spin adapted dsrg #182

Spin adapted dsrg #182

Conversation

lcyyork commented Feb 25, 2020 • edited Loading

Description

User Notes

Checklist

TODOs

codecov bot commented Feb 25, 2020 • edited Loading

Codecov Report

lcyyork commented Feb 25, 2020

fevangelista commented Mar 13, 2020

fevangelista left a comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

lcyyork Mar 19, 2020 • edited Loading

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

fevangelista commented Mar 27, 2020

lcyyork commented Mar 28, 2020

lcyyork commented Feb 25, 2020 •

edited

Loading

codecov bot commented Feb 25, 2020 •

edited

Loading

lcyyork Mar 19, 2020 •

edited

Loading