hpqc-labs / qcbugs Goto Github PK

View Code? Open in Web Editor NEW

3.0 3.0 2.0 9.62 MB

Python 100.00%

qcbugs's People

Contributors

Stargazers

Watchers

Forkers

cyrusumrigar deyanmihaylov

qcbugs's Issues

Issue021: verbose=9 doesn't print out intermediate information (CPU time / progress / etc.) for FCI (it does for CISD)

This folder: https://github.com/HPQC-LABS/QCBugs/tree/master/Issue021
More explanation: pyscf/pyscf#1562

Issue024: stability analysis doesn't work for O atom in 3-21G.

NO_OCC_NUMEBRS.1 should be called NO_OCC_NUMBERS.1 in NECI

How to rectify the error "Lost atoms: original 28437 current 3659" in LAMMPS?

See my full question on the Modeling Matters Stack Exchange.

RDMs don't work if system-replicas=1. Warning or Error should be given, or 2nd replica should be created anyway, for purpose of RDM?

"Errors imminent. Increase MEMORYFACWALKERS, or reduce rate of growth." should probably say "MEMORYFACPART". MEMORYFACSPAWNED should be MEMORYFACSPAWN, TARGETWALKERS should be TOTALWALKERS

Integrals in CFOUR for big basis sets

C+ ion with aug-cc-pCV7Z (569 basis functions in the AO basis, 635,896,153 2e- integrals). The ROHF energy from MOLCAS is: -37.688648232

CFOUR starts off the SCF in good shape but on iteration 2 goes wild:

       1           -35.490624888965577              0.7490943534D+00
   current occupation vector
     2  1  0  0  0  0  0  0
     2  0  0  0  0  0  0  0
       2           139.181689642605505              0.6172272826D+03
   current occupation vector
     2  1  0  0  0  0  0  0
     2  0  0  0  0  0  0  0
       3           102.445762256905468              0.4732463139D+03

9999 iterations later it hasn't recovered, so I'm guessing there is something wrong with the integrals.

Maxexcit in NECI doesn't take into account when reference determinant changes

In this: /algpfs/dattani/femoco/DLA76/mneci/limitExcittations/c
We have 15-level excitations. How did that happen when maxexcit was 6? Probably because the reference determinant changed! If we really want to limit the excitations from the original reference, we need to treat maxexcit as excitations from a specified determinant, so that it remains consistent when the ref det changes.

stop_all(this_routine, "Not yet supported") should also say "turn off HISTSPAWN, PRINTFCIMCPSI, PRINTORBOCCS, HISTPARTENERGIES, HIST-SPIN-DIST" and it should be printed IMMEDIATELY after program start, instead of after several hours, as it does currently.

Issue022: CCSD works but not CCSD(T) when using an FCIDUMP file

Explained here: https://mattermodeling.stackexchange.com/q/10277/5
Files available here: https://github.com/HPQC-LABS/QCBugs/tree/master/Issue022
Files (same ones) also available here: https://github.com/HPQC-LABS/Modeling_Matters/tree/master/10277

Issue 023: CISD restart not working in PySCF for larger basis sets

Explained here: https://mattermodeling.stackexchange.com/q/10453/5
Files available here: https://github.com/HPQC-LABS/QCBugs/tree/master/Issue023
Files (same ones) also available here: https://github.com/HPQC-LABS/Modeling_Matters/tree/master/10453

Davidson iterations are bad when more than 1 node is used.

AO -> MO transformation slightly different in CFOUR and MOLPRO

Argon
FC/(2+d)z

RHF/MOLP:                          -526.800972 402537
RHF/CFOUR:                         -526.800972 402539

RHF-UCCSD/MOLP:                    -526.974192 119488 (molrpo integrals)
RHF-UCCSD/MRCC:                    -526.974192 101056 (cfour integrals)

RHF-UCCSD(T)/MOLP:                 -526.977189 236685 (molrpo integrals)
RHF-UCCSD(T)/MRCC:                 -526.977189 222646 (cfour integrals)

When asking for 32b walkers, mneci seems to do single-replica.

Fatal error during Perturbative corrections to coupled-cluster calculations

Failure to compile.

Tried with 2016 and 2019 compilers (outputs of "make" command are in the folder).

Downward trend in ENPT2 requiring ability to restart PT2 calcualtions, which is not currently possible.

MRCC correlation is up to 2 milli-Hartree above CFOUR for Si(^3P)

First, the aug-cc-pV(D+d)Z on EMSL basis set exchange has fewer contraction coefficients in MOLPRO format than in ACESII format. GENBAS has the MOLPRO version now, but even with the MOLPRO basis set, the correlation in CFOUR and MRCC is several micro-Hartree lower than in MOLPRO.

nH agreement for ROHF:

ROHF/MOLPRO          -288.847 062 536 595
ROHF/MRCC            -288.847 062 536 595 6153
ROHF/CFOUR           -288.847 062 536 595 615

8 uH dis-agreement for FC-UCCSD: (this is due to MOLPRO not transforming core during AO->MO)

ROHF-FC-UCCSD/MOLPRO -288.918 180 594 504
ROHF-FC-UCCSD/MRCC   -288.918 180 594 505   (with molpro integrals)

ROHF-FC-UCCSD/MRCC   -288.918 188 577 032   (EMSL basis in molpro format) 
ROHF-FC-UCCSD/CFOUR  -288.918 188 516 574 79 (EMSL basis in molpro format) 
ROHF-FC-UCCSD/MRCC   -288.918 188 510 312   (with CFOUR integrals, EMSL basis in molpro format)

ROHF-FC-UCCSD/MRCC   -288 918 188 596 860   (EMSL basis in ACES II format)
ROHF-FC-UCCSD/CFOUR  -288.918 188 536 40410 (EMSL basis in ACES II format)

10 uH dis-agreement for FC-FCI: (this is probably due to MOLPRO not transforming core during AO->MO)

FC-FCI/MOLPRO        -288.920 287 049 762
FC-CCSDTQ/MRCC       -288.920 310 541 826
FC-CCSDTQ/MRCC       -288.920 310 521 320 (EMSL basis in molpro format)
FC-CCSDTQ/MRCC       -288.920 310 541 827 (with CFOUR integrals, EMSL basis in molpro format)
FC-CISDTQ/MRCC       -288.920 310 592 803 (with CFOUR integrals, EMSL basis in molpro format)

mH dis-agreement for AE-CCSD:

ROHF-AE-UCCSD/MOLPRO -288.958 425 442 665
ROHF-AE-CCSD/MRCC    -288.958 425 442 665 (with molpro integrals)
ROHF-AE-CCSD/MRCC    -288.960 375 742 453 
ROHF-AE-CCSD/CFOUR   -288.958 425 442 663
ROHF-AE-CCSD/MRCC    (with cfour integrals)

"The number of states in the walker list is less than the number you requested. All states will be used."

pops-core 200000
Reading in 14290629921 determinants
Reading in 697785 determinants on this process ...

WARNING. Error in generate_space_most_populated
9833: The number of states in the walker list is less than the number you requested. All states will be used.

When working member is "2433, M", we have 2398777128 available, but when it's "2434, M" we only have 545820

memory 2433, M

gives:

 insufficient memory available - require             2433231308  have
                                                     2398777128

But,

memory 2434, M