qcscine qcmaquis issues

qcscine / qcmaquis

Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.

BSD 3-Clause "New" or "Revised" License

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issues

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fix: python2 -> python3 for molcas rename script

#27 kszenes closed 1 month ago
0
Update shebang line in python script(s)

#26 Jellby closed 1 month ago
2
OpenMOLCAS interface compilation error

#25 lorisercole opened 3 months ago
5
Empty transition 1 particle density matrix

#24 i-gianni opened 3 months ago
1
inquiry of mutual information plot

#23 zhaivanczha closed 3 months ago
2
"Non-zero return code" after DMRG-SCF

#22 dmrg-learner opened 6 months ago
2
Parallel DMRG-SCF via pymolcas

#21 dmrg-learner closed 6 months ago
2
Compilation issue

#20 Kalpa08 opened 6 months ago
1
Energy does not depend on max_bond_dimension in 011.input?

#19 dmrg-learner closed 6 months ago
2
Missing pyalps module

#18 i-gianni opened 8 months ago
1
Issue with the GSL library

#17 aoleynichenko opened 10 months ago
0
Clarification on RDMs storage

#16 i-gianni closed 1 year ago
2
Failed compilation on G++ 11.3

#15 adam-grofe closed 4 months ago
7
OpenMolcas DMRGSCF starting orbitals

#14 wjc404 closed 1 year ago
2
Remove parallel mps initialization

#13 AlbertoBaiardi closed 1 year ago
0
Make cannot complete

#12 dmrg-learner opened 1 year ago
15
QCMaquis compilation issue

#11 valerie-vallet opened 1 year ago
1
Multithreading Issue with Random Guess

#10 v-adamgrofe closed 1 year ago
3
Problem setting up AutoCAS

#9 westrangeloops opened 1 year ago
3
analytical SA-DMRG-SCF gradients

#8 lijingbai2009 opened 2 years ago
0
What are the HDF5 version and feature requirements of QCMaquis?

#7 TiborGY opened 2 years ago
0
What are the

#6 TiborGY closed 2 years ago
0
Building the OpenMOLCAS interface fails due to missing GlobalArrays headers/libraries detection

#5 behnle closed 2 years ago
3
make the integer kind of the Fortran interface code dependent on the CMake option LAPACK_64_BIT

#4 stknecht opened 3 years ago
0
Explanation of different sweep types?

#3 ErnDLar closed 3 years ago
5
MKL DSYEVD error when running with twosite_truncation=heev

#2 1234zou opened 3 years ago
14
How to install this qcmaquis with OpenMolcas?

#1 1234zou closed 3 years ago
2