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Improve trexio module
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@ -16,15 +16,27 @@ doc: If True, export two-body reduced density matrix
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interface: ezfio, ocaml, provider
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default: False
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[export_ao_ints]
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[export_ao_one_e_ints]
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type: logical
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doc: If True, export one-electron integrals in AO basis
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interface: ezfio, ocaml, provider
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default: False
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[export_mo_one_e_ints]
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type: logical
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doc: If True, export one-electron integrals in MO basis
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interface: ezfio, ocaml, provider
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default: False
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[export_ao_two_e_ints]
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type: logical
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doc: If True, export two-electron integrals in AO basis
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interface: ezfio, ocaml, provider
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default: False
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[export_mo_ints]
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[export_mo_two_e_ints]
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type: logical
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doc: If True, export two-electron integrals in MO basis
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interface: ezfio, ocaml, provider
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default: True
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default: False
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@ -257,7 +257,8 @@ subroutine run
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! One-e AO integrals
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! ------------------
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print *, 'AO integrals'
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if (export_ao_one_e_ints) then
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print *, 'AO one-e integrals'
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rc = trexio_write_ao_1e_int_overlap(f,ao_overlap)
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call trexio_assert(rc, TREXIO_SUCCESS)
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@ -275,11 +276,13 @@ subroutine run
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rc = trexio_write_ao_1e_int_core_hamiltonian(f,ao_one_e_integrals)
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call trexio_assert(rc, TREXIO_SUCCESS)
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end if
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! Two-e AO integrals
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! ------------------
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if (export_ao_ints) then
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if (export_ao_two_e_ints) then
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print *, 'AO two-e integrals'
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PROVIDE ao_two_e_integrals_in_map
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integer(8), parameter :: BUFSIZE=10000_8
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@ -342,7 +345,8 @@ subroutine run
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! One-e MO integrals
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! ------------------
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print *, 'MO integrals'
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if (export_mo_two_e_ints) then
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print *, 'MO one-e integrals'
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rc = trexio_write_mo_1e_int_kinetic(f,mo_kinetic_integrals)
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call trexio_assert(rc, TREXIO_SUCCESS)
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@ -357,11 +361,13 @@ subroutine run
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rc = trexio_write_mo_1e_int_core_hamiltonian(f,mo_one_e_integrals)
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call trexio_assert(rc, TREXIO_SUCCESS)
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end if
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! Two-e MO integrals
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! ------------------
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if (export_mo_ints) then
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if (export_mo_two_e_ints) then
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print *, 'MO two-e integrals'
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PROVIDE mo_two_e_integrals_in_map
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double precision, external :: mo_two_e_integral
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@ -420,6 +426,7 @@ subroutine run
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if (export_rdm) then
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PROVIDE two_e_dm_mo
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print *, 'Two-e RDM'
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icount = 0_8
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offset = 0_8
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@ -373,7 +373,8 @@ def get_full_path(file_path):
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if __name__ == '__main__':
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ARGUMENTS = docopt(__doc__)
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trexio_filename = get_full_path(ARGUMENTS['FILE'])
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FILE = get_full_path(ARGUMENTS['FILE'])
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trexio_filename = FILE
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if ARGUMENTS["--output"]:
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EZFIO_FILE = get_full_path(ARGUMENTS["--output"])
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