2020-02-20 22:38:02 +01:00
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BEGIN_PROVIDER [ complex*16, mo_one_e_integrals_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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integer :: i,j,n,l
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BEGIN_DOC
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! array of the one-electron Hamiltonian on the |MO| basis :
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! sum of the kinetic and nuclear electronic potentials (and pseudo potential if needed)
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END_DOC
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print*,'Providing the one-electron integrals'
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IF (read_mo_one_e_integrals) THEN
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2020-02-20 22:38:02 +01:00
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call ezfio_get_mo_one_e_ints_mo_one_e_integrals_complex(mo_one_e_integrals_complex)
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2020-01-29 21:15:48 +01:00
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ELSE
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2020-02-20 22:38:02 +01:00
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mo_one_e_integrals_complex = mo_integrals_n_e_complex + mo_kinetic_integrals_complex
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2020-01-29 21:15:48 +01:00
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2020-03-13 00:02:03 +01:00
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IF (do_pseudo) THEN
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2020-02-20 22:38:02 +01:00
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mo_one_e_integrals_complex += mo_pseudo_integrals_complex
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2020-01-29 21:15:48 +01:00
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ENDIF
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ENDIF
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IF (write_mo_one_e_integrals) THEN
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2020-02-20 22:38:02 +01:00
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call ezfio_set_mo_one_e_ints_mo_one_e_integrals_complex(mo_one_e_integrals_complex)
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2020-01-29 21:15:48 +01:00
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print *, 'MO one-e integrals written to disk'
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ENDIF
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2020-03-13 00:02:03 +01:00
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print*,'Provided the one-electron integrals'
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2020-01-29 21:15:48 +01:00
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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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BEGIN_PROVIDER [ complex*16, mo_one_e_integrals_kpts,(mo_num_per_kpt,mo_num_per_kpt,kpt_num)]
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implicit none
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integer :: i,j,n,l
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BEGIN_DOC
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! array of the one-electron Hamiltonian on the |MO| basis :
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! sum of the kinetic and nuclear electronic potentials (and pseudo potential if needed)
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END_DOC
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print*,'Providing the one-electron integrals'
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IF (read_mo_one_e_integrals) THEN
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call ezfio_get_mo_one_e_ints_mo_one_e_integrals_kpts(mo_one_e_integrals_kpts)
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ELSE
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mo_one_e_integrals_kpts = mo_integrals_n_e_kpts + mo_kinetic_integrals_kpts
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IF (do_pseudo) THEN
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mo_one_e_integrals_kpts += mo_pseudo_integrals_kpts
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ENDIF
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ENDIF
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IF (write_mo_one_e_integrals) THEN
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call ezfio_set_mo_one_e_ints_mo_one_e_integrals_kpts(mo_one_e_integrals_kpts)
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print *, 'MO one-e integrals written to disk'
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ENDIF
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print*,'Provided the one-electron integrals'
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END_PROVIDER
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2020-07-14 01:24:37 +02:00
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BEGIN_PROVIDER [ double precision, mo_one_e_integrals_kpts_real,(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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! array of the one-electron Hamiltonian on the |MO| basis :
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! sum of the kinetic and nuclear electronic potentials (and pseudo potential if needed)
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END_DOC
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integer :: i,j,k
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do k=1,kpt_num
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do j=1,mo_num_per_kpt
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do i=1,mo_num_per_kpt
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mo_one_e_integrals_kpts_real(i,j,k) = dble(mo_one_e_integrals_kpts(i,j,k))
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enddo
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enddo
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enddo
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END_PROVIDER
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