https://gitlab.com/januseriksen/pymbe
- HEAD
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- refs/heads/ecc_cfour
- refs/heads/energy_corr
- refs/heads/energy_est
- refs/heads/impr_get_dim
- refs/heads/impr_mpi_scheme
- refs/heads/impr_mpi_timings
- refs/heads/master
- refs/heads/miscellaneous
- refs/heads/mo_ints
- refs/heads/mp2
- refs/heads/mpi_energy
- refs/heads/mpi_improvements
- refs/heads/mpi_plot
- refs/heads/mpi_time
- refs/heads/natural_orbs
- refs/heads/new_bg_order
- refs/heads/new_data_struct
- refs/heads/new_orb_generator
- refs/heads/new_screen
- refs/heads/norm_dist_screen
- refs/heads/open_source
- refs/heads/orbital_screening
- refs/heads/qcscf
- refs/heads/remove_energy_corr
- refs/heads/restart_utils
- refs/heads/rm_orb_ent
- refs/heads/rm_timings
- refs/heads/screen_tuple
- refs/heads/shared_mem
- refs/heads/sparsity
- refs/heads/style_impro
- refs/merge-requests/1/head
- refs/merge-requests/10/head
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in energy_summation_par: do explicit Reduce+Bcast instead of Allreduce
| File | Mode | Size |
|---|---|---|
| input-mol.inp | -rw-r--r-- | 84 bytes |
| input-param.inp | -rw-r--r-- | 182 bytes |
| molecules.txt | -rw-r--r-- | 1.5 KB |
