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dice's Issues

Bus errors with PySCF/slurm/SHCI

Hi,

Has anyone had issues with seemingly random (but fairly common) bus errors and out of range errors when running many Dice calculations (interfaced with PySCF)? We are having ~50% of our calculations crash when running Dice/SHCI and wanted to know if anyone else has seen similar behavior or if this is only an issue with our cluster.

Thanks,
Jack

Tests failing

Default tests

I have run the tests on 4 MPI tasks (as hardcoded in the tests scripts), and they all pass flawlessly, except for the DQMC/multislater_ghf_gi one, for which I get:

...running DQMC/multislater_ghf_gi
DQMC: ./eigen/Eigen/src/Core/Block.h:146: Eigen::Block<XprType, BlockRows, BlockCols, InnerPanel>::Block(XprType&, Eigen::Index, Eigen::Index, Eigen::Index, Eigen::Index) [with XprType = Eigen::Map<Eigen::Matrix<double, -1, -1>, 0, Eigen::Stride<0, 0> >; int BlockRows = -1; int BlockCols = -1; bool InnerPanel = false; Eigen::Index = long int]: Assertion `startRow >= 0 && blockRows >= 0 && startRow <= xpr.rows() - blockRows && startCol >= 0 && blockCols >= 0 && startCol <= xpr.cols() - blockCols' failed.
[std-hb2-pg0-9:432066] *** Process received signal ***
[std-hb2-pg0-9:432066] Signal: Aborted (6)
[std-hb2-pg0-9:432066] Signal code:  (-6)
[std-hb2-pg0-9:432066] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x7ff8d06d6520]
[std-hb2-pg0-9:432066] [ 1] /lib/x86_64-linux-gnu/libc.so.6(pthread_kill+0x12c)[0x7ff8d072a9fc]
[std-hb2-pg0-9:432066] [ 2] /lib/x86_64-linux-gnu/libc.so.6(raise+0x16)[0x7ff8d06d6476]
[std-hb2-pg0-9:432066] [ 3] /lib/x86_64-linux-gnu/libc.so.6(abort+0xd3)[0x7ff8d06bc7f3]
[std-hb2-pg0-9:432066] [ 4] /lib/x86_64-linux-gnu/libc.so.6(+0x2871b)[0x7ff8d06bc71b]
[std-hb2-pg0-9:432066] [ 5] /lib/x86_64-linux-gnu/libc.so.6(+0x39e96)[0x7ff8d06cde96]
[std-hb2-pg0-9:432066] [ 6] DQMC(+0x15170e)[0x55dc226a270e]
[std-hb2-pg0-9:432066] [ 7] DQMC(+0x1e5e17)[0x55dc22736e17]
[std-hb2-pg0-9:432066] [ 8] DQMC(+0x2e548)[0x55dc2257f548]
[std-hb2-pg0-9:432066] [ 9] /lib/x86_64-linux-gnu/libc.so.6(+0x29d90)[0x7ff8d06bdd90]
[std-hb2-pg0-9:432066] [10] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80)[0x7ff8d06bde40]
[std-hb2-pg0-9:432066] [11] DQMC(+0x2eb85)[0x55dc2257fb85]
[std-hb2-pg0-9:432066] *** End of error message ***
--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 0 with PID 0 on node DESKTOP-HSCRDM6 exited on signal 6 (Aborted).
--------------------------------------------------------------------------

Different number of MPI tasks

When I tried to do the same on a different number of MPI tasks, for example 2, 6, 8, 16, most (or all) tests fail.
Often the energy difference with respect to the reference value can be of the order of 0.1 or 0.01, other times it is of the order of 0.001, so well above the set tolerances (1e-6 or 1e-7).

Example test output

## for practical purposes, I modified the `testEnergy.py` script to print the energy differences.
[lercole@std-hb2-pg0-9 tests]$ sed -i 's/mpirun -np 4/mpirun -np 8/g' run*sh
[lercole@std-hb2-pg0-9 tests]$ ./runTests.sh

Running Tests for VMC/GFMC/NEVPT2/FCIQMC/DQMC
======================================================

Running Tests for VMC
======================================================
...running hubbard_1x10
test failed
  eTest - eRef = 1.8742e-02
  eRef =  -4.17498229
  eTest =  -4.15624069
...running hubbard_1x10 ghf
test failed
  eTest - eRef = -3.5035e-02
  eRef =  -5.42482593
  eTest =  -5.45986127
...running hubbard_1x10 agp
test failed
  eTest - eRef = -2.5273e-02
  eRef =  -3.83213158
  eTest =  -3.85740436
...running hubbard_1x14
test failed
  eTest - eRef = 1.7223e-02
  eRef =  -10.78302325
  eTest =  -10.76580073
...running hubbard_1x22
test failed
  eTest - eRef = -1.2980e-02
  eRef =  -7.95585667
  eTest =  -7.96883698
...running hubbard_1x50
test failed
  eTest - eRef = 6.0798e-02
  eRef =  -38.80608576
  eTest =  -38.74528821
...running hubbard_1x6
test passed
  eTest - eRef = 0.0000e+00
...running hubbard_18_tilt uhf
test failed
  eTest - eRef = -9.6450e-02
  eRef =  -16.29056087
  eTest =  -16.38701062
...running h4 ghf complex
test failed
  eTest - eRef = -1.3367e-03
  eRef =  -2.14652278
  eTest =  -2.14785948
...running h4 pfaffian complex
test failed
  eTest - eRef = -2.5898e-03
  eRef =  -2.14267989
  eTest =  -2.1452697
...running h10 pfaffian
test failed
  eTest - eRef = -1.7162e-03
  eRef =  -5.19471654
  eTest =  -5.19643273
...running h20
test failed
  eTest - eRef = -9.8264e-03
  eRef =  -7.06168529
  eTest =  -7.07151173
...running h20 ghf
test failed
  eTest - eRef = 3.6540e-03
  eRef =  -10.28553672
  eTest =  -10.28188272
...running c2
test failed
  eTest - eRef = 2.7509e-03
  eRef =  -74.55055844
  eTest =  -74.5478075


Running Tests for GFMC
======================================================
...running hubbard_18_tilt uhf
test failed
  eTest - eRef = -9.6450e-02
  eRef =  -16.29056087
  eTest =  -16.38701062
...running hubbard_18_tilt gfmc
test failed
  eTest - eRef = -3.1810e-02
  eRef =  -16.88259405
  eTest =  -16.9144044


Running Tests for NEVPT2
======================================================
...running NEVPT2/n2_vdz/stoch
test failed
  eTest - eRef = 4.0540e-04
  eRef =  -109.1846287
  eTest =  -109.1842233
...running NEVPT2/n2_vdz/continue_norms PRINT
test failed
  eTest - eRef = 7.6540e-04
  eRef =  -109.183194
  eTest =  -109.1824286
...running NEVPT2/n2_vdz/continue_norms READ
test failed
  eTest - eRef = 7.6750e-04
  eRef =  -109.1825321
  eTest =  -109.1817646
...running NEVPT2/n2_vdz/exact_energies PRINT
test passed
  eTest - eRef = 0.0000e+00
...running NEVPT2/n2_vdz/exact_energies READ
test passed
  eTest - eRef = 0.0000e+00
...running NEVPT2/h4_631g/determ
test passed
  eTest - eRef = 0.0000e+00
...running NEVPT2/polyacetylene/stoch
test failed
  eTest - eRef = -1.6040e-04
  eRef =  -155.1823833
  eTest =  -155.1825437
...running NEVPT2/n2_vdz/single_perturber
determ test passed
stoch test passed


Running Tests for FCIQMC
======================================================
...running FCIQMC/He2
test failed
  eTest - eRef = 1.1937e-03
  eRef =  -5.762943084279232
  eTest =  -5.761749337716283
...running FCIQMC/He2_hb_uniform
test failed
  eTest - eRef = 1.2809e-04
  eRef =  -5.762337845140905
  eTest =  -5.762209752789398
...running FCIQMC/Ne_plateau
test failed
  eTest - eRef = 2.9082e-04
  eRef =  -128.70958249279593
  eTest =  -128.70929167168606
...running FCIQMC/Ne_initiator
test failed
  eTest - eRef = 1.2952e-02
  eRef =  -128.72525652060892
  eTest =  -128.71230417093656
...running FCIQMC/Ne_initiator_replica
test failed
eRef1 =  -128.70570937888726
eTest1 =  -128.71161315222963
eRef2 =  -128.70849149597655
eTest2 =  -128.70353835294057
eRefVar =  -128.54030751935989
eTestVar =  -128.37441541385843
eRefEN2 =  0.0
eTestEN2 =  0.0
...running FCIQMC/Ne_initiator_en2
test failed
eRef1 =  -128.70745111511025
eTest1 =  -128.704079503759
eRef2 =  -128.70728765356745
eTest2 =  -128.70076936736214
eRefVar =  -128.88505380643883
eTestVar =  -128.95491510237173
eRefEN2 =  -0.020670887982356057
eTestEN2 =  0.00579960323366854
...running FCIQMC/Ne_initiator_en2_ss
test failed
eRef1 =  -128.70928156824655
eTest1 =  -128.70948917426213
eRef2 =  -128.70965980981856
eTest2 =  -128.71001418429785
eRefVar =  -128.70575284782976
eTestVar =  -128.70536975709993
eRefEN2 =  0.0011977728994427303
eTestEN2 =  -0.004109782185213983
...running FCIQMC/water_vdz_hb
test failed
  eTest - eRef = -1.0011e-03
  eRef =  -76.24055896137513
  eTest =  -76.24156003663879


Running Tests for AFQMC
======================================================
...running DQMC/rhf_rhf
test failed
  eTest - eRef = 4.2476e-03
  eRef =  -76.121061333
  eTest =  -76.11681368910571
  wTest - wRef = 7.9938e+01
  wRef =  80.019399
  wTest =  159.9578402339277
...running DQMC/rhf_uhf
test failed
  eTest - eRef = -1.1286e-02
  eRef =  -5.3551361163
  eTest =  -5.366422420038034
  wTest - wRef = 7.9821e+01
  wRef =  79.869323
  wTest =  159.6899502970639
...running DQMC/uhf_rhf
test failed
  eTest - eRef = -5.5420e-03
  eRef =  -5.3694725281
  eTest =  -5.375014518745735
  wTest - wRef = 7.9929e+01
  wRef =  79.914801
  wTest =  159.8441082913229
...running DQMC/uhf_uhf
test failed
  eTest - eRef = 1.7012e-03
  eRef =  -75.687851842
  eTest =  -75.68615062549716
  wTest - wRef = 7.9981e+01
  wRef =  79.938639
  wTest =  159.919893886195
...running DQMC/multislater_rhf
test failed
  eTest - eRef = -1.5162e-03
  eRef =  -109.09511182
  eTest =  -109.0966280240538
  wTest - wRef = 1.9942e+01
  wRef =  19.984035
  wTest =  39.92619147592583
...running DQMC/multislater_uhf
test failed
  eTest - eRef = -3.4923e-03
  eRef =  -37.753007223
  eTest =  -37.75649954823818
  wTest - wRef = 7.9963e+01
  wRef =  79.787989
  wTest =  159.750495666826
...running DQMC/ghf_ghf_soc
test failed
  eTest - eRef = 4.7815e-02
  eRef =  -153.33796367
  eTest =  -153.2901486912503
  wTest - wRef = 1.9919e+01
  wRef =  19.870107
  wTest =  39.78864245446707
...running DQMC/uhf_uhf_ui
test failed
  eTest - eRef = 1.5279e-03
  eRef =  -3.0949887079
  eTest =  -3.093460783634393
  wTest - wRef = 8.0021e+01
  wRef =  80.039541
  wTest =  160.0602107374257
...running DQMC/multislater_uhf_ui
test failed
  eTest - eRef = 1.0254e-03
  eRef =  -75.683616692
  eTest =  -75.68259127061897
  wTest - wRef = 7.9847e+01
  wRef =  79.855562
  wTest =  159.7022658597608
...running DQMC/ghf_ghf_gi
test failed
  eTest - eRef = 2.5796e-03
  eRef =  -1.430762509
  eTest =  -1.428182921908405
  wTest - wRef = 7.9826e+01
  wRef =  79.864586
  wTest =  159.6908960563758
...running DQMC/multislater_ghf_gi
DQMC: /anfhome/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placehold/linux-almalinux8-zen2/gcc-13.2.0/eigen-3.4.0-vhwiejcim3wl4uwfktlwdoxazb3ejmyl/include/eigen3/Eigen/src/Core/Block.h:146: Eigen::Block::Block(XprType&, Eigen::Index, Eigen::Index, Eigen::Index, Eigen::Index) [with XprType = Eigen::Map, 0, Eigen::Stride<0, 0> >; int BlockRows = -1; int BlockCols = -1; bool InnerPanel = false; Eigen::Index = long int]: Assertion `startRow >= 0 && blockRows >= 0 && startRow <= xpr.rows() - blockRows && startCol >= 0 && blockCols >= 0 && startCol <= xpr.cols() - blockCols' failed.
[std-hb2-pg0-9:76043] *** Process received signal ***
[std-hb2-pg0-9:76043] Signal: Aborted (6)
[std-hb2-pg0-9:76043] Signal code:  (-6)
[std-hb2-pg0-9:76043] [ 0] /lib64/libpthread.so.0(+0x12cf0)[0x15245fd0bcf0]
[std-hb2-pg0-9:76043] [ 1] /lib64/libc.so.6(gsignal+0x10f)[0x15245f982acf]
[std-hb2-pg0-9:76043] [ 2] /lib64/libc.so.6(abort+0x127)[0x15245f955ea5]
[std-hb2-pg0-9:76043] [ 3] /lib64/libc.so.6(+0x21d79)[0x15245f955d79]
[std-hb2-pg0-9:76043] [ 4] /lib64/libc.so.6(+0x47426)[0x15245f97b426]
[std-hb2-pg0-9:76043] [ 5] DQMC[0x5361ea]
[std-hb2-pg0-9:76043] [ 6] DQMC[0x5caa01]
[std-hb2-pg0-9:76043] [ 7] DQMC[0x41b7f0]
[std-hb2-pg0-9:76043] [ 8] /lib64/libc.so.6(__libc_start_main+0xe5)[0x15245f96ed85]
[std-hb2-pg0-9:76043] [ 9] DQMC[0x41bbfe]
[std-hb2-pg0-9:76043] *** End of error message ***
--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 0 with PID 0 on node std-hb2-pg0-9 exited on signal 6 (Aborted).
--------------------------------------------------------------------------
Traceback (most recent call last):
  File "/anfhome/a-lercole/src/Dice/tests/DQMC/multislater_ghf_gi/../../testEnergy.py", line 92, in 
    fh = open('samples.dat', 'r')
FileNotFoundError: [Errno 2] No such file or directory: 'samples.dat'

I have tried building Dice with GCC 13.2, GCC 11.4, and ICC 2021.10, and I always get these inconsistencies.
I am linking it with [email protected], [email protected], MKL 2023.2, and OpenMPI.

Have you ever seen this behavior and do you understand where these differences may come from?
Or is within the expected statistical fluctuations due to the stochastic nature of the method?
Thanks

Question on DICE/SHCI

Hi!

It is about missed documentation. The three different Davidson's algorithms are implemented:

davidsonType {DIRECT, DISK, MEMORY}

Could you please shed light on these algorithms? By default, the 'MEMORY' (all-in-ram?) algorithm is used. What about the rest two? Is it safe to use either 'DISK' (disk based?) or 'DIRECT' algorithm in production? If so, would it reduce RAM demands per core?

Thank you in advance!

With best regards,
Victor

bug in DQMC?

Hello,

I couldn't compile DQMC part of the code because this line

cout << oneBodyOperator << endl;

I could compile the code with this change:

cout << expOneBodyOperator << endl;

Is this change correct? Thank you

Proper restart of a ph-AFQMC calculation

Hej!

Apparently, the restarting mechanism has been recently introduced via commits 35e196b and 6cc1a3d. Could you please provide an example on how to properly restart and continue the ph-AFQMC run?

Thank you in advance!

With best regards,
Victor

Dice required tremendous amount of RAM

Hej!

Please correct me if I am wrong here, but the SHCI method is not shared memory parallelized within Dice. I am struggling with getting it works for a moderate-size problem (74e, 179o). It requires so much memory per process that even 64GB of RAM is not sufficient to get it working with epsilon_1=1.0e-4. My idea now is to reduce the number of virtual orbitals. Could you please explain what is the purpose of the 'nvirt' keyword implemented in Dice?

Thank you in advance!

With best regards,
Victor

P.s. Both 'diskdavidson' and 'directdavidson' algorithms neither help.

Makefile: missing link to `highfive` library

The DQMC/MixedEstimator.cpp module needs the headers of the highfive library:

Dice/DQMC/MixedEstimator.cpp

Line 8 in 35e196b

#include <highfive/H5Easy.hpp>

This should be included in the Makefile.

Running tests failed

Hello,

I followed the same instructions in the README to compiled both Boost and DICE (with mpicxx), but running SHCI/runTests.sh yielded this segfault error on the restart test. I don't get this error if I set mpirun -np 1, but any greater number of processes yielded the error. For reference I set both USE_INTEL and HAS_AVX2 to False and disable MKL include and lib in the Makefile.

Signal: Segmentation fault (11)
Signal code: Address not mapped (1)
Failing at address: (nil)
[ 0] /lib64/libpthread.so.0(+0x12c20)[0x155553a0dc20]
[ 1] ../../../bin/Dice[0x4eb92a]
[ 2] ../../../bin/Dice[0x4f74eb]
[ 3] ../../../bin/Dice[0x41c548]
[ 4] /lib64/libc.so.6(__libc_start_main+0xf3)[0x155553659493]
[ 5] ../../../bin/Dice[0x41ff3e]

Do you know what can cause this error? Thanks!

Compilation fails: missing `bitset` include

Building (with GCC 11.4) fails:

FCIQMC/runFCIQMC.cpp: In function ‘void calcEN2Correction(walkersFCIQMC<TrialWalk>&, const spawnFCIQMC&, const oneInt&, const twoInt&, double&, double, double, double, double&)’:
FCIQMC/runFCIQMC.cpp:560:7: error: ‘bitset’ was not declared in this scope
  560 |       bitset<max_nreplicas> initFlags(spawn.flags[j]);
      |       ^~~~~~
FCIQMC/runFCIQMC.cpp:16:1: note: ‘std::bitset’ is defined in header ‘<bitset>’; did you forget to ‘#include <bitset>’?
   15 | #include "trivialWF.h"
  +++ |+#include <bitset>
   16 | #include "trivialWalk.h"
FCIQMC/runFCIQMC.cpp:561:14: error: ‘initFlags’ was not declared in this scope
  561 |       if ( (!initFlags.test(0)) && (!initFlags.test(1)) ) {
      |              ^~~~~~~~~
FCIQMC/runFCIQMC.cpp: In instantiation of ‘void calcEN2Correction(walkersFCIQMC<TrialWalk>&, const spawnFCIQMC&, const oneInt&, const twoInt&, double&, double, double, double, double&) [with TrialWalk = TrivialWalk]’:
FCIQMC/runFCIQMC.cpp:398:26:   required from ‘void runFCIQMC(Wave&, TrialWalk&, int, int, int, int) [with Wave = TrivialWF; TrialWalk = TrivialWalk]’
FCIQMC/runFCIQMC.cpp:867:58:   required from here
FCIQMC/runFCIQMC.cpp:560:38: error: ‘initFlags’ was not declared in this scope
  560 |       bitset<max_nreplicas> initFlags(spawn.flags[j]);
      |                             ~~~~~~~~~^~~~~~~~~~~~~~~~
FCIQMC/runFCIQMC.cpp: In instantiation of ‘void calcEN2Correction(walkersFCIQMC<TrialWalk>&, const spawnFCIQMC&, const oneInt&, const twoInt&, double&, double, double, double, double&) [with TrialWalk = Walker<Jastrow, AGP>]’:
FCIQMC/runFCIQMC.cpp:398:26:   required from ‘void runFCIQMC(Wave&, TrialWalk&, int, int, int, int) [with Wave = CorrelatedWavefunction<Jastrow, AGP>; TrialWalk = Walker<Jastrow, AGP>]’
FCIQMC/runFCIQMC.cpp:872:58:   required from here
FCIQMC/runFCIQMC.cpp:560:38: error: ‘initFlags’ was not declared in this scope
FCIQMC/runFCIQMC.cpp: In instantiation of ‘void calcEN2Correction(walkersFCIQMC<TrialWalk>&, const spawnFCIQMC&, const oneInt&, const twoInt&, double&, double, double, double, double&) [with TrialWalk = Walker<Jastrow, Slater>]’:
FCIQMC/runFCIQMC.cpp:398:26:   required from ‘void runFCIQMC(Wave&, TrialWalk&, int, int, int, int) [with Wave = CorrelatedWavefunction<Jastrow, Slater>; TrialWalk = Walker<Jastrow, Slater>]’
FCIQMC/runFCIQMC.cpp:877:58:   required from here
FCIQMC/runFCIQMC.cpp:560:38: error: ‘initFlags’ was not declared in this scope
FCIQMC/runFCIQMC.cpp: In instantiation of ‘void calcEN2Correction(walkersFCIQMC<TrialWalk>&, const spawnFCIQMC&, const oneInt&, const twoInt&, double&, double, double, double, double&) [with TrialWalk = SimpleWalker]’:
FCIQMC/runFCIQMC.cpp:398:26:   required from ‘void runFCIQMC(Wave&, TrialWalk&, int, int, int, int) [with Wave = SelectedCI; TrialWalk = SimpleWalker]’
FCIQMC/runFCIQMC.cpp:881:58:   required from here
FCIQMC/runFCIQMC.cpp:560:38: error: ‘initFlags’ was not declared in this scope

It seems that FCIQMC/runFCIQMC.cpp and FCIQMC/spawnFCIQMC.cpp miss this include:

#include <bitset>

SHCI for molecules with symmetries

Dear contributors,

I am encountering problems when trying to run the stochastic heat bath CI algorithm (SHCI) for molecules with symmetries.
I have installed Release v1.0 of Dice together with the PySCF extension from https://github.com/pyscf/shciscf.
When I run the algorithm for a simple molecule such as $O_2$, the code works well:

from pyscf import gto, scf, mcscf, dmrgscf
from pyscf.shciscf import shci

# Define molecule
mol = gto.M(verbose=4, atom="O 0 0 0; O 0 0 1.208", symmetry=0, basis="ccpvdz")

# Run HF
mf = scf.RHF(mol).run()

# Active space
ncas = 8
nelecas = 12

# Run CASCI
casci = mcscf.CASSCF(mf, ncas, nelecas)
e_CASSCF = casci.mc1step()[0]

# Define params SHCI
hciscf = shci.SHCISCF(mf, ncas, nelecas)
hciscf.fcisolver.mpiprefix = ""
hciscf.fcisolver.stochastic = True
hciscf.fcisolver.nPTiter = 0  # Turn off perturbative calc.
hciscf.fcisolver.sweep_iter = [10]
# Setting large epsilon1 thresholds highlights improvement from perturbation.
hciscf.fcisolver.sweep_epsilon = [5e-3]
hciscf.fcisolver.outputFile = '/home/output_O2.dat'

# Run SHCI
e_noPT = hciscf.mc1step()[0]

But if, when defining the molecule, I add symmetries:
mol = gto.M(verbose=4, atom="O 0 0 0; O 0 0 1.208", symmetry=1, basis="ccpvdz")

I get the following error:

File ~/anaconda3/envs/p4dev/lib/python3.9/site-packages/pyscf/shciscf/shci.py:1356, in readEnergy(SHCI)
   1355 def readEnergy(SHCI):
-> 1356     file1 = open(os.path.join(SHCI.runtimeDir, "%s/shci.e" % (SHCI.scratchDirectory)), "rb")
   1357     format = ["d"] * SHCI.nroots
   1358     format = "".join(format)
FileNotFoundError: [Errno 2] No such file or directory: '/home/joana/Dice-1.0/tmp/shci.e'

so basically it looks like the code is not creating de shci.e file anymore. Do you have any idea why this happens?

Thank you so much,

Joana

consider adding a link to the docs to the README

There is one link to the docs in the README but it is quite hidden.

Perhaps consider adding one prominent link to https://sanshar.github.io/Dice there, as well as adding it as the website to the "about" section of the repo to make it easier for folks to find who discover the repo first. Cheers!

Question on fp-AFQMC

Hi!

I wonder whether the current implementation of fp-AFQMC does support open-shell case? Indeed, the all available examples are about the closed-shell case only:

https://github.com/ankit76/fp_afqmc/tree/main
https://github.com/sanshar/Dice/tree/master/examples/DQMC/free_projection

However, the Python's scripts seem to be capable of handling UCCSD wavefunction ...

Thank you in advance!

With best regards,
Victor

Missed examples on CDFCI

Hi again!

It looks like the Coordinate Descent Full Configuration Interaction (CDFCI) algorithm is implemented in DICE. If so, could you please add both closed-shell and open-shell examples of using it? The CDFCI method is an appealing approach, and in my experience it surpasses MCCI.

Thank you in advance!

With best regards,
Victor

differences between executables

Thanks for making this available!! Can you tell me what the difference between Dice and ZDice2 is?

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