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https://github.com/QuantumPackage/qp2.git
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112 lines
3.4 KiB
Fortran
112 lines
3.4 KiB
Fortran
BEGIN_PROVIDER [ double precision, ao_one_e_integrals,(ao_num,ao_num)]
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&BEGIN_PROVIDER [ double precision, ao_one_e_integrals_diag,(ao_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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! One-electron Hamiltonian in the |AO| basis.
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END_DOC
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if (is_complex) then
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print*,"you shouldn't be here for complex",irp_here
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stop -1
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endif
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IF (read_ao_one_e_integrals) THEN
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call ezfio_get_ao_one_e_ints_ao_one_e_integrals(ao_one_e_integrals)
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ELSE
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ao_one_e_integrals = ao_integrals_n_e + ao_kinetic_integrals
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ENDIF
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DO j = 1, ao_num
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ao_one_e_integrals_diag(j) = ao_one_e_integrals(j,j)
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ENDDO
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IF (write_ao_one_e_integrals) THEN
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call ezfio_set_ao_one_e_ints_ao_one_e_integrals(ao_one_e_integrals)
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print *, 'AO one-e integrals written to disk'
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ENDIF
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END_PROVIDER
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!BEGIN_PROVIDER [ double precision, ao_one_e_integrals_imag,(ao_num,ao_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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! ! One-electron Hamiltonian in the |AO| basis.
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! END_DOC
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!
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! IF (read_ao_one_e_integrals) THEN
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! call ezfio_get_ao_one_e_ints_ao_one_e_integrals_imag(ao_one_e_integrals_imag)
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! ELSE
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! ao_one_e_integrals_imag = ao_integrals_n_e_imag + ao_kinetic_integrals_imag
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!
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! IF (DO_PSEUDO) THEN
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! ao_one_e_integrals_imag += ao_pseudo_integrals_imag
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! ENDIF
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! ENDIF
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!
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! IF (write_ao_one_e_integrals) THEN
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! call ezfio_set_ao_one_e_ints_ao_one_e_integrals_imag(ao_one_e_integrals_imag)
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! print *, 'AO one-e integrals written to disk'
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! ENDIF
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!
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!END_PROVIDER
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BEGIN_PROVIDER [ complex*16, ao_one_e_integrals_complex,(ao_num,ao_num)]
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&BEGIN_PROVIDER [ double precision, ao_one_e_integrals_diag_complex,(ao_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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! One-electron Hamiltonian in the |AO| basis.
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END_DOC
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IF (read_ao_one_e_integrals) THEN
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call ezfio_get_ao_one_e_ints_ao_one_e_integrals_complex(ao_one_e_integrals_complex)
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ELSE
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ao_one_e_integrals_complex = ao_integrals_n_e_complex + ao_kinetic_integrals_complex
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IF (DO_PSEUDO) THEN
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ao_one_e_integrals_complex += ao_pseudo_integrals_complex
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ENDIF
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ENDIF
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DO j = 1, ao_num
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ao_one_e_integrals_diag_complex(j) = dble(ao_one_e_integrals_complex(j,j))
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ENDDO
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IF (write_ao_one_e_integrals) THEN
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call ezfio_set_ao_one_e_ints_ao_one_e_integrals_complex(ao_one_e_integrals_complex)
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print *, 'AO one-e integrals written to disk'
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ENDIF
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, ao_one_e_integrals_kpts,(ao_num_per_kpt,ao_num_per_kpt,kpt_num)]
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&BEGIN_PROVIDER [ double precision, ao_one_e_integrals_diag_kpts,(ao_num_per_kpt,kpt_num)]
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implicit none
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integer :: j,k
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BEGIN_DOC
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! One-electron Hamiltonian in the |AO| basis.
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END_DOC
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if (read_ao_one_e_integrals) then
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call ezfio_get_ao_one_e_ints_ao_one_e_integrals_kpts(ao_one_e_integrals_kpts)
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else
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ao_one_e_integrals_kpts = ao_integrals_n_e_kpts + ao_kinetic_integrals_kpts
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if (do_pseudo) then
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ao_one_e_integrals_kpts += ao_pseudo_integrals_kpts
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endif
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endif
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do k = 1, kpt_num
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do j = 1, ao_num_per_kpt
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ao_one_e_integrals_diag_kpts(j,k) = dble(ao_one_e_integrals_kpts(j,j,k))
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enddo
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enddo
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if (write_ao_one_e_integrals) then
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call ezfio_set_ao_one_e_ints_ao_one_e_integrals_kpts(ao_one_e_integrals_kpts)
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print *, 'AO one-e integrals written to disk'
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endif
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END_PROVIDER
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