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Merge pull request #366 from joguenzl/nao-import

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Nao import
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Anthony Scemama 2025-03-19 10:14:20 +01:00 committed by GitHub
commit 3978c4f47f
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2 changed files with 27 additions and 1 deletions
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6
scripts/qp_import_trexio.py
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@ -210,6 +210,7 @@ def write_ezfio(trexio_filename, filename):
nucl_index = trexio.read_basis_nucleus_index(trexio_file) nucl_index = trexio.read_basis_nucleus_index(trexio_file)
exponent = [1.]*prim_num exponent = [1.]*prim_num
coefficient = [1.]*prim_num coefficient = [1.]*prim_num
prim_factor = [1.]*prim_num
shell_index = [i for i in range(shell_num)] shell_index = [i for i in range(shell_num)]
ao_shell = trexio.read_ao_shell(trexio_file) ao_shell = trexio.read_ao_shell(trexio_file)
@ -221,6 +222,9 @@ def write_ezfio(trexio_filename, filename):
ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ]) ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ])
ezfio.set_basis_prim_expo(exponent) ezfio.set_basis_prim_expo(exponent)
ezfio.set_basis_prim_coef(coefficient) ezfio.set_basis_prim_coef(coefficient)
ezfio.set_basis_prim_normalization_factor(prim_factor)
ezfio.set_basis_primitives_normalized(True)
ezfio.set_basis_ao_normalized(False)
nucl_shell_num = [] nucl_shell_num = []
prev = None prev = None
@ -283,7 +287,7 @@ def write_ezfio(trexio_filename, filename):
ezfio.set_ao_basis_ao_num(ao_num) ezfio.set_ao_basis_ao_num(ao_num)
if cartesian and basis_type.lower() == "gaussian" and shell_num > 0: if cartesian and basis_type.lower() in ["gaussian", "numerical"] and shell_num > 0:
ao_shell = trexio.read_ao_shell(trexio_file_cart) ao_shell = trexio.read_ao_shell(trexio_file_cart)
at = [ nucl_index[i]+1 for i in ao_shell ] at = [ nucl_index[i]+1 for i in ao_shell ]
ezfio.set_ao_basis_ao_nucl(at) ezfio.set_ao_basis_ao_nucl(at)

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 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