2020-02-20 22:38:02 +01:00
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BEGIN_PROVIDER [complex*16, mo_integrals_n_e_complex, (mo_num,mo_num)]
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2020-01-29 21:15:48 +01:00
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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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2020-03-13 00:02:03 +01:00
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print *, 'Providing MO N-e integrals'
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2020-06-17 20:16:00 +02:00
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if (read_mo_integrals_n_e) then
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call ezfio_get_mo_one_e_ints_mo_integrals_n_e_complex(mo_integrals_n_e_complex)
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2020-01-29 21:15:48 +01:00
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print *, 'MO N-e integrals read from disk'
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else
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2020-03-13 00:02:03 +01:00
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print *, 'Providing MO N-e integrals from AO N-e integrals'
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2020-01-29 21:15:48 +01:00
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call ao_to_mo_complex( &
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ao_integrals_n_e_complex, &
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size(ao_integrals_n_e_complex,1), &
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mo_integrals_n_e_complex, &
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size(mo_integrals_n_e_complex,1) &
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)
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endif
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2020-06-17 20:16:00 +02:00
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if (write_mo_integrals_n_e) then
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call ezfio_set_mo_one_e_ints_mo_integrals_n_e_complex(mo_integrals_n_e_complex)
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2020-01-29 21:15:48 +01:00
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print *, 'MO N-e integrals written to disk'
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endif
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END_PROVIDER
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2020-03-18 22:30:27 +01:00
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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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2020-01-29 21:15:48 +01:00
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2020-03-18 22:30:27 +01:00
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BEGIN_PROVIDER [complex*16, mo_integrals_n_e_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 N-e integrals'
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2020-06-17 20:16:00 +02:00
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if (read_mo_integrals_n_e) then
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call ezfio_get_mo_one_e_ints_mo_integrals_n_e_kpts(mo_integrals_n_e_kpts)
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2020-03-18 22:30:27 +01:00
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print *, 'MO N-e integrals read from disk'
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else
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print *, 'Providing MO N-e integrals from AO N-e integrals'
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call ao_to_mo_kpts( &
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ao_integrals_n_e_kpts, &
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size(ao_integrals_n_e_kpts,1), &
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mo_integrals_n_e_kpts, &
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size(mo_integrals_n_e_kpts,1) &
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)
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endif
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2020-06-17 20:16:00 +02:00
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if (write_mo_integrals_n_e) then
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call ezfio_set_mo_one_e_ints_mo_integrals_n_e_kpts(mo_integrals_n_e_kpts)
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2020-03-18 22:30:27 +01:00
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print *, 'MO N-e integrals written to disk'
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endif
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END_PROVIDER
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