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joguenzl 2025-03-17 17:55:36 +01:00
parent 2c73762170
commit 120a94e3b5
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src/trexio/import_trexio_integrals.irp.f
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@ -120,7 +120,7 @@ subroutine run(f)
endif endif
! Some codes only provide ao_1e_int_core_hamiltonian rather than ! Some codes only provide ao_1e_int_core_hamiltonian rather than
! kinetic and nuclear potentials separately, so we need tneed to work ! kinetic and nuclear potentials separately, so we need to work
! around that. This is needed for non-GTO basis sets since some QP ! around that. This is needed for non-GTO basis sets since some QP
! functions will try to calculate these matrices from the nonexisting ! functions will try to calculate these matrices from the nonexisting
! GTO basis if they are not set. ! GTO basis if they are not set.