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Suitable warning message for ADMM forces #1960

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#1972
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Suitable warning message for ADMM forces#1960
#1972
@ezpzbz

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@ezpzbz
ezpzbz
opened on Feb 24, 2022

Hi,
I noticed that if user sets ADMM_PURIFICATION_METHOD to values except MO_DIAG and NONE, geometry optimisation will fail but the log file does not provide an error message.
image

Inspecting the admm_methods.F at line 2033 shows the source of error as forces are not implemented otherwise.

cp2k/src/admm_methods.F

Lines 2026 to 2034 in d40d240

! *** forces are only implemented for mo_diag or none and basis_projection ***
IF (admm_env%block_dm) THEN
CPABORT("")
END IF
IF (.NOT. (admm_env%purification_method == do_admm_purify_mo_diag .OR. &
admm_env%purification_method == do_admm_purify_none)) THEN
CPABORT("")
END IF

but the CPABORT does not contain error message.
If it helps I can open a PR adding these error messages.
Best regards,
Pezhman

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