qcmaquis

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QCMaquis compilation issue

1

I have problems compiling NEVPT2 and DMRG on our cluster, though I load all the appropriate modules: module purge module load intel/2018 module load hdf5/1.12.1 module load boost/1.77.0 module load...

valerie-vallet

Problem setting up AutoCAS

3

Hi, I'm a student from Colombia. I would like to use AutoCas for research purpose, currently have OpenMolcas - Qcmaquis (make install and set the PATH=$PATH) interface which work well,...

westrangeloops

Make cannot complete

15

Hi, I tried to follow https://github.com/qcscine/qcmaquis `cmake -DLINALG=MKL -DBLAS_LAPACK_SELECTOR=mkl ../` then `make` I got ``` 1071 | Call GA_Brdcst(MT_DBL, [res], storage_size(res)/8, 0) | 1 Error: Symbol ‘mt_dbl’ at (1) has...

dmrg-learner

Hi developers, I read this paper J. Chem. Theory Comput. 2019, 15, 6724−6737 published two years ago. I am wondering if the analytical SA-DMRG-SCF gradient is available right now? Could...

lijingbai2009

It would be nice to document what is required to satisfy the HDF5 dependency of QCMaquis, meaning: 1. Which HDF5 versions are supported? The HDF5 library has been [changing its...

TiborGY

At present, there is a mixture of integer (implicit kind=4 and) kind=8 declarations which does not allow to compile the code with default integer kind=4. In OpenMolcas, we always compile...

stknecht

MKL DSYEVD error when running with twosite_truncation=heev

14

Hi, I've performed a DMRG-CASCI(18,18)/cc-pVDZ computation for the tetracene molecule, where (18,18) is just the active space containing Pi bonding and anti-bonding orbitals. Using GVB orbitals as the initial guess...

1234zou

OpenMOLCAS interface compilation error

5

Hello, I am trying to build the OpenMOLCAS Fortran interface with the `BUILD_OPENMOLCAS_INTERFACE` option, but I get these errors: ``` /mnt/nvme/tmpscratch/root/spack-stage/spack-stage-scine-qcmaquis-3.1.4-e4onxoy7w5qj5giziaxktohwqcsswbmu/spack-src/dmrg/lib/interfaces/openmolcas/qcmaquis_interface.f90:1071:25: 1071 | Call GA_Brdcst(MT_DBL, [res], storage_size(res)/8, 0) | 1...

lorisercole

Empty transition 1 particle density matrix

1

Hello, I am trying to evaluate `transition_oneptdm` between a totalsymmetric ground state and an excited state of different symmetry, but `dmrg_meas` outputs a matrix full of zeros. If the excited...

i-gianni

"Non-zero return code" after DMRG-SCF

2

Hi, I tried to run a DMRG calculation and got this ending part ``` ... Convergence after ... iterations ... --- Stop Module: dmrgscf at ... *** files: ... saved...

dmrg-learner