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61 lines
2.3 KiB
Fortran
61 lines
2.3 KiB
Fortran
BEGIN_PROVIDER [complex*16, mo_kinetic_integrals_complex, (mo_num,mo_num)]
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implicit none
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BEGIN_DOC
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! Kinetic energy integrals in the MO basis
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END_DOC
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integer :: i,j
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print *, 'Providing MO kinetic integrals'
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if (read_mo_integrals_kinetic) then
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call ezfio_get_mo_one_e_ints_mo_integrals_kinetic_complex(mo_kinetic_integrals_complex)
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print *, 'MO kinetic integrals read from disk'
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else
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print *, 'Providing MO kinetic integrals from AO kinetic integrals'
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call ao_to_mo_complex( &
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ao_kinetic_integrals_complex, &
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size(ao_kinetic_integrals_complex,1), &
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mo_kinetic_integrals_complex, &
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size(mo_kinetic_integrals_complex,1) &
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)
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endif
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if (write_mo_integrals_kinetic) then
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call ezfio_set_mo_one_e_ints_mo_integrals_kinetic_complex(mo_kinetic_integrals_complex)
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print *, 'MO kinetic integrals written to disk'
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endif
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END_PROVIDER
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!============================================!
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! !
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! kpts !
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! !
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!============================================!
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BEGIN_PROVIDER [complex*16, mo_kinetic_integrals_kpts, (mo_num_per_kpt,mo_num_per_kpt,kpt_num)]
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implicit none
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BEGIN_DOC
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! Kinetic energy integrals in the MO basis
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END_DOC
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integer :: i,j
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print *, 'Providing MO kinetic integrals'
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if (read_mo_integrals_kinetic) then
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call ezfio_get_mo_one_e_ints_mo_integrals_kinetic_kpts(mo_kinetic_integrals_kpts)
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print *, 'MO kinetic integrals read from disk'
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else
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print *, 'Providing MO kinetic integrals from AO kinetic integrals'
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call ao_to_mo_kpts( &
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ao_kinetic_integrals_kpts, &
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size(ao_kinetic_integrals_kpts,1), &
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mo_kinetic_integrals_kpts, &
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size(mo_kinetic_integrals_kpts,1) &
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)
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endif
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if (write_mo_integrals_kinetic) then
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call ezfio_set_mo_one_e_ints_mo_integrals_kinetic_kpts(mo_kinetic_integrals_kpts)
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print *, 'MO kinetic integrals written to disk'
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endif
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END_PROVIDER
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