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Allow import of core_hamiltonian if kinetic and nuclear matrices are not provided

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joguenzl 2025-03-17 16:46:12 +01:00
parent f3f3f3f135
commit 2c73762170
1 changed files with 22 additions and 0 deletions
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22
src/trexio/import_trexio_integrals.irp.f
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@ -119,6 +119,28 @@ subroutine run(f)
call ezfio_set_ao_one_e_ints_io_ao_integrals_n_e('Read') call ezfio_set_ao_one_e_ints_io_ao_integrals_n_e('Read')
endif endif
! Some codes only provide ao_1e_int_core_hamiltonian rather than
! kinetic and nuclear potentials separately, so we need tneed to work
! around that. This is needed for non-GTO basis sets since some QP
! functions will try to calculate these matrices from the nonexisting
! GTO basis if they are not set.
if (trexio_has_ao_1e_int_core_hamiltonian(f) == TREXIO_SUCCESS .and. &
trexio_has_ao_1e_int_potential_n_e(f) /= TREXIO_SUCCESS .and. &
trexio_has_ao_1e_int_kinetic(f) /= TREXIO_SUCCESS) then
rc = trexio_read_ao_1e_int_core_hamiltonian(f, A)
if (rc /= TREXIO_SUCCESS) then
print *, irp_here
print *, 'Error reading AO core Hamiltonian.'
call trexio_assert(rc, TREXIO_SUCCESS)
stop -1
endif
call ezfio_set_ao_one_e_ints_ao_integrals_n_e(A)
call ezfio_set_ao_one_e_ints_io_ao_integrals_n_e('Read')
A=0.d0
call ezfio_set_ao_one_e_ints_ao_integrals_kinetic(A)
call ezfio_set_ao_one_e_ints_io_ao_integrals_kinetic('Read')
endif
deallocate(A,B) deallocate(A,B)
! AO 2e integrals ! AO 2e integrals