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Restart issue in derivative couplings with orbitals_type : 'both'

bug

Status: Open.

#329 In SCM-NV/nano-qmflows;

· juliette1996 opened on Jun 9, 2021

Unrestricted calculations for COOP/IPR/etc workflows

enhancement

Status: Open.

#284 In SCM-NV/nano-qmflows;

· IndyduFosse opened on Sep 24, 2020

Restart if main CP2K calculation fails

enhancement

Status: Open.

#258 In SCM-NV/nano-qmflows;

· felipeZ opened on Jul 9, 2020

Implementing surface hopping algorithm

enhancement

Medium Priority

Status: Open.

#97 In SCM-NV/nano-qmflows;

· iinfant76 opened on Aug 21, 2018

Non-adiabatic derivative couplings from TDDFT calculations

enhancement

Medium Priority

Status: Open.

#96 In SCM-NV/nano-qmflows;

· iinfant76 opened on Aug 21, 2018

Implementing spin-orbit coupling

enhancement

Medium Priority

Status: Open.

#95 In SCM-NV/nano-qmflows;

· iinfant76 opened on Aug 21, 2018

Implementing exciton descriptors

enhancement

Status: Open.

#86 In SCM-NV/nano-qmflows;

· iinfant76 opened on Aug 8, 2018

Use MPI to distribute the numerical calculation in all the available nodes

enhancement

Status: Open.

#74 In SCM-NV/nano-qmflows;

· felipeZ opened on Sep 7, 2017