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Valence minimal basis set (VMB) is declared in code but parameters cannot be retrieved #25

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awvwgk opened this issue Oct 11, 2024 · 0 comments
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awvwgk commented Oct 11, 2024

There are many special cases for handling a valence minimal basis like:

gcp/src/gcp.f90

Lines 242 to 243 in bae24c6

if(index(method,'vmb').ne.0) then
write(*,'(a)') 'VMB basis has ECPs. Adjusting electrons'

And the HFvmb

gcp/src/gcp.f90

Line 901 in bae24c6

HFvmb(apar),HFminisd(apar),oldHFsvp(apar),HFpobtz(apar),HFpobdzvp(apar),&

and BASvmb

gcp/src/gcp.f90

Line 905 in bae24c6

BASsvp(apar),BASvmb(apar),BASminisd(apar),oldBASsvp(apar),BASpobtz(apar),BASpobdzvp(apar),&

are declared and initialized, however there is no possibility to actually load these parameters as there is no matching case statement.

@awvwgk awvwgk added the bug Something isn't working label Oct 11, 2024
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