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Yambo re-diagonalizes even when the ndb.BS_diago_Q1 file is present. #140

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sangallidavide opened this issue Oct 10, 2024 · 6 comments
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Yambo re-diagonalizes even when the ndb.BS_diago_Q1 file is present. #140

sangallidavide opened this issue Oct 10, 2024 · 6 comments
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sangallidavide commented Oct 10, 2024 •
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For some reason, when using the ydiago solver, Yambo re-diagonalizes even when the ndb.BS_diago_Q1 file is present. I am not sure where the issue is coming from.

Originally posted by @muralidhar-nalabothula in #127 (comment)
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The issue is due to the following error when reading the ndb.BS_diago database

   *ERR* BS kernel          energies                : Teter 93(XC)

When writing the databse, after diagonalization, the value of the variable is

K_E_xc_string=Teter 93(XC)

However, when late reading it, the value is

K_E_xc_string=analytical correction @E

The change is due to the call setup_global_XC --> in QP_apply

call setup_global_XC(trim(QP_ctl_what),QP_SE_NONE,STRING=QP_ctl_xc_STRING)

where QP_ctl_xc_STRING was previously changed in

src/qp_control/QP_apply_the_ACTION.F:   QP_ctl_xc_STRING=trim(QP_ctl_xc_STRING)//" analytical correction "

@sangallidavide sangallidavide changed the title When using the ydiago solver, Yambo re-diagonalizes even when the ndb.BS_diago_Q1 file is present. I am not sure where the issue is coming from. Yambo re-diagonalizes even when the ndb.BS_diago_Q1 file is present. Oct 11, 2024
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Issue is present also in branch maintenance-master

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Issue is due to 2 factors

a) merging XC_WF_kind_IO and XC_E_kind_io contained in io_header was at a certain point changed into a single subroutine: XC_kind_io
b) the new XC_kind_io used in writing mode always loaded_WF_xc_string while in reading mode, it always use the input string

The use of loaded_WF_xc_string does not make sense. As a consequence, one thing is written inside databases, while in reading mode a different variable is checked ...

sangallidavide added a commit that referenced this issue Oct 11, 2024
@sangallidavide
Version 5.2.0, Revision 23163, Hash a89c09e
efbf073 
MODIFIED *  configure include/version/version.m4 io/io_header.F

Bugs:
- [yambo] tentative fix for issue #140

Patch sent by:  Davide Sangalli <[email protected]>
sangallidavide added a commit that referenced this issue Oct 11, 2024
@sangallidavide
Version 5.2.0, Revision 23164, Hash efbf073
dee9922 
MODIFIED *  configure include/version/version.m4 modules/mod_global_XC.F qp_control/QP_apply.F qp_control/QP_apply_the_ACTION.F real_time_control/RT_apply.F

Bugs:
- [yambo] Related to issue #140
          Improving the logic of mod_global_xc. When QP corrections are applied only energies are touched and with a dedicated subroutine.

Patch sent by:  Davide Sangalli <[email protected]>
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Tentive fix released

@sangallidavide sangallidavide self-assigned this Oct 11, 2024
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Last commit in maintenance-master introduced some further errors in the robots.

https://media.yambo-code.eu/robots/GPL/maintenance-master/mo.farah.4.php

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Last commit in maintenance-master introduced some further errors in the robots.

https://media.yambo-code.eu/robots/GPL/maintenance-master/mo.farah.4.php

The 2 extra fails were due to a wrong fix. Fix reverted. See here description: #143

Not related to this issue.

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