k-points for the GW self-energy#2073
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fstein93
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Apr 18, 2022
src/hfx_ri.F
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| CALL dbt_batched_contract_finalize(ri_data%t_3c_int_ctr_1(1, 1)) | ||
| CALL dbt_batched_contract_finalize(t_3c_3) | ||
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| PRINT *, 'n_mem =', n_mem, 'n_mem_RI =', n_mem_RI |
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Thanks for spotting this, it's gone now.
src/rpa_gw.F
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| !> \param z_value ... | ||
| !> \param m_value ... | ||
| ! ************************************************************************************************** | ||
| SUBROUTINE check_NaN(vec_gw_energ, z_value, m_value) |
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What do you think about the following suggestion:
The routine checks only a single array (ALLOCATABLE attribute is not necessary here) and sets NaNs to a user-given value.
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Yes, good point, we can certainly do, code is updated.
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In case additional code modifications are benefitial to get the PR accepted, I will be happy to make them. |
Cloudac7
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Apr 23, 2022
* kpoints in self-energy * pretty & coding conventions * remove PRINT statement, unify check_NaN routine
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Enables computation of band structures from GW; yet critical to do: stabilize calculations for large RI basis sets