sivkov

grid initialization in mp_env_obj. Unify dbcsr_mp_new and dbcsr_mp_grid_setup?

5

Currently `dbcsr_mp_new` creates `mp_env_obj` and does not initialize `prow_group` and `pcol_group` https://github.com/cp2k/dbcsr/blob/d97f28787a62e99c02aec38295bc8d88ea6a40e1/src/mpi/dbcsr_mp_methods.F#L80 This is done by the function `dbcsr_mp_grid_setup` https://github.com/cp2k/dbcsr/blob/d97f28787a62e99c02aec38295bc8d88ea6a40e1/src/mpi/dbcsr_mp_methods.F#L127 It is not clear, that one needs to call both...

Open shell calculation of Li. Strange RDM1 occupation with half of electron and n_alpha - n_beta=0

7

Using the FCIDUMP generated by the method proposed from previous issue I'm trying to calculate Li atom with 3 electrons. Input file is ``` num_thrds 12 nelec 3 orbitals li_6orb.fcidump...

Open-shell calculation with BLOCK. Reading input issues.

8

Hello, I tried to simulate open-shell system, but BLOCK crashes on reading the FCIDUMP file. For example, I want H2 molecule as open-shell. FCIDUMP file is exported as follows ```...