Bethe Salpeter equation for molecules #3308
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Added Bethe Salpeter on top of GW for the calculation of electronic excitations in molecules.
fstein93
reviewed
Mar 8, 2024
src/bse_iterative.F
Outdated
| WRITE (unit_nr, *) "z_space_energy_cutoff", z_space_energy_cutoff | ||
| END IF | ||
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| !MG to del |
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Please remove this debug code and similar code below
fstein93
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Mar 8, 2024
src/bse_iterative.F
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| WRITE (unit_nr, *) "MG: Resetting dimension in i_iter=", i_iter | ||
| END IF | ||
| IF (unit_nr > 0) THEN | ||
| OPEN (10, file=res_filename, status="old", access="sequential", position="append") |
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Please ask CP2K for a unit number (close_file/open_file/get_unit_number from the module "cp_files") or use the provide ones (default_input_unit/default_output_unit from the module "machine")
fstein93
reviewed
Mar 8, 2024
src/bse_util.F
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| DO i = 1, nrow_local | ||
| DO j = 1, ncol_local | ||
| IF (ABS(fm%local_data(i, j)) > thresh) THEN | ||
| WRITE (*, "(A7,T10,I5,T20,I5,T30,F13.5)") header, row_indices(i), col_indices(j), & |
fstein93
reviewed
Mar 8, 2024
src/input_cp2k_mp2.F
Outdated
| lone_keyword_l_val=.TRUE.) | ||
| CALL section_add_keyword(section, keyword) | ||
| CALL keyword_release(keyword) | ||
| ! CALL keyword_create(keyword, __LOCATION__, name="BSE", & |
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Why do you have a keyword and a section? Remove it if it is obsolete and not expected to be reused.
fstein93
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Mar 8, 2024
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fstein93
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fstein93
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I have left a few formal comments. The CI will complain about most of them anyways.
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Thank you for the review! I incorporated all your comments in the new commit. |
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There is still the |
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Added Bethe Salpeter on top of GW for the calculation of electronic excitations in molecules.