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starting kpts
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@ -10,6 +10,12 @@ doc: Complex nucleus-electron integrals in |AO| basis set
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size: (2,ao_basis.ao_num,ao_basis.ao_num)
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interface: ezfio
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[ao_integrals_n_e_kpts]
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type: double precision
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doc: Complex nucleus-electron integrals in |AO| basis set
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size: (2,ao_basis.ao_num_per_kpt,ao_basis.ao_num_per_kpt,nuclei.kpt_num)
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interface: ezfio
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[io_ao_integrals_n_e]
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type: Disk_access
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doc: Read/Write |AO| nucleus-electron attraction integrals from/to disk [ Write | Read | None ]
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@ -29,6 +35,12 @@ doc: Complex kinetic energy integrals in |AO| basis set
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size: (2,ao_basis.ao_num,ao_basis.ao_num)
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interface: ezfio
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[ao_integrals_kinetic_kpts]
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type: double precision
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doc: Complex kinetic energy integrals in |AO| basis set
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size: (2,ao_basis.ao_num_per_kpt,ao_basis.ao_num_per_kpt,nuclei.kpt_num)
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interface: ezfio
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[io_ao_integrals_kinetic]
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type: Disk_access
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doc: Read/Write |AO| kinetic integrals from/to disk [ Write | Read | None ]
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@ -48,6 +60,12 @@ doc: Complex pseudopotential integrals in |AO| basis set
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size: (2,ao_basis.ao_num,ao_basis.ao_num)
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interface: ezfio
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[ao_integrals_pseudo_kpts]
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type: double precision
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doc: Complex pseudopotential integrals in |AO| basis set
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size: (2,ao_basis.ao_num_per_kpt,ao_basis.ao_num_per_kpt,nuclei.kpt_num)
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interface: ezfio
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[io_ao_integrals_pseudo]
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type: Disk_access
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doc: Read/Write |AO| pseudopotential integrals from/to disk [ Write | Read | None ]
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@ -67,6 +85,12 @@ doc: Complex overlap integrals in |AO| basis set
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size: (2,ao_basis.ao_num,ao_basis.ao_num)
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interface: ezfio
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[ao_integrals_overlap_kpts]
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type: double precision
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doc: Complex overlap integrals in |AO| basis set
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size: (2,ao_basis.ao_num_per_kpt,ao_basis.ao_num_per_kpt,nuclei.kpt_num)
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interface: ezfio
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[io_ao_integrals_overlap]
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type: Disk_access
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doc: Read/Write |AO| overlap integrals from/to disk [ Write | Read | None ]
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@ -86,6 +110,12 @@ doc: Complex combined integrals in |AO| basis set
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size: (2,ao_basis.ao_num,ao_basis.ao_num)
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interface: ezfio
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[ao_one_e_integrals_kpts]
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type: double precision
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doc: Complex combined integrals in |AO| basis set
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size: (2,ao_basis.ao_num_per_kpt,ao_basis.ao_num_per_kpt,nuclei.kpt_num)
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interface: ezfio
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[io_ao_one_e_integrals]
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type: Disk_access
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doc: Read/Write |AO| one-electron integrals from/to disk [ Write | Read | None ]
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@ -82,3 +82,33 @@ END_PROVIDER
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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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@ -1,4 +1,4 @@
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!todo: add kpts
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BEGIN_PROVIDER [ complex*16, ao_cart_to_sphe_coef_complex, (ao_num,ao_cart_to_sphe_num) ]
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implicit none
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BEGIN_DOC
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@ -104,6 +104,23 @@ BEGIN_PROVIDER [ complex*16, ao_overlap_complex, (ao_num, ao_num) ]
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, ao_overlap_kpts, (ao_num_per_kpt, ao_num_per_kpt, kpt_num) ]
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implicit none
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BEGIN_DOC
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! Overlap for complex AOs
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END_DOC
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if (read_ao_integrals_overlap) then
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call ezfio_get_ao_one_e_ints_ao_integrals_overlap_kpts(ao_overlap_kpts)
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print *, 'AO overlap integrals read from disk'
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else
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print*,'complex AO overlap ints must be provided',irp_here
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endif
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if (write_ao_integrals_overlap) then
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call ezfio_set_ao_one_e_ints_ao_integrals_overlap_kpts(ao_overlap_kpts)
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print *, 'AO overlap integrals written to disk'
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endif
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END_PROVIDER
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@ -123,9 +140,14 @@ BEGIN_PROVIDER [ double precision, ao_overlap_abs,(ao_num,ao_num) ]
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integer :: power_A(3), power_B(3)
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double precision :: lower_exp_val, dx
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if (is_complex) then
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do j=1,ao_num
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do i= 1,ao_num
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ao_overlap_abs(i,j)= cdabs(ao_overlap_complex(i,j))
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ao_overlap_abs = 0.d0
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integer :: k, ishift
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do k=1,kpt_num
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ishift = (k-1)*ao_num_per_kpt
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do j=1,ao_num_per_kpt
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do i= 1,ao_num_per_kpt
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ao_overlap_abs(ishift+i,ishift+j)= cdabs(ao_overlap_kpts(i,j,k))
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enddo
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enddo
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enddo
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else
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@ -191,3 +191,24 @@ BEGIN_PROVIDER [complex*16, ao_kinetic_integrals_complex, (ao_num,ao_num)]
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print *, 'AO kinetic integrals written to disk'
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endif
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END_PROVIDER
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BEGIN_PROVIDER [complex*16, ao_kinetic_integrals_kpts, (ao_num_per_kpt,ao_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 |AO| basis.
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!
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! $\langle \chi_i |\hat{T}| \chi_j \rangle$
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!
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END_DOC
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if (read_ao_integrals_kinetic) then
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call ezfio_get_ao_one_e_ints_ao_integrals_kinetic_kpts(ao_kinetic_integrals_kpts)
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print *, 'AO kinetic integrals read from disk'
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else
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print *, irp_here, ': Not yet implemented'
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stop -1
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endif
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if (write_ao_integrals_kinetic) then
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call ezfio_set_ao_one_e_ints_ao_integrals_kinetic_kpts(ao_kinetic_integrals_kpts)
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print *, 'AO kinetic integrals written to disk'
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endif
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END_PROVIDER
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@ -120,6 +120,21 @@ BEGIN_PROVIDER [complex*16, ao_integrals_n_e_complex, (ao_num,ao_num)]
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endif
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END_PROVIDER
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BEGIN_PROVIDER [complex*16, ao_integrals_n_e_kpts, (ao_num_per_kpt,ao_num_per_kpt,kpt_num)]
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implicit none
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BEGIN_DOC
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! Nucleus-electron interaction, in the |AO| basis set.
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!
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! :math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle`
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END_DOC
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if (read_ao_integrals_n_e) then
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call ezfio_get_ao_one_e_ints_ao_integrals_n_e_kpts(ao_integrals_n_e_kpts)
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print *, 'AO N-e integrals read from disk'
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else
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print *, irp_here, ': Not yet implemented'
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_integrals_n_e_per_atom, (ao_num,ao_num,nucl_num)]
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BEGIN_DOC
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! Nucleus-electron interaction in the |AO| basis set, per atom A.
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@ -62,6 +62,24 @@ BEGIN_PROVIDER [ complex*16, ao_pseudo_integrals_complex, (ao_num, ao_num) ]
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, ao_pseudo_integrals_kpts, (ao_num_per_kpt, ao_num_per_kpt, kpt_num) ]
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implicit none
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BEGIN_DOC
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! Overlap for complex AOs
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END_DOC
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if (read_ao_integrals_pseudo) then
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call ezfio_get_ao_one_e_ints_ao_integrals_pseudo_kpts(ao_pseudo_integrals_kpts)
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print *, 'AO pseudo_integrals integrals read from disk'
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else
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print*,irp_here,'not implemented'
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stop -1
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endif
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if (write_ao_integrals_pseudo) then
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call ezfio_set_ao_one_e_ints_ao_integrals_pseudo_kpts(ao_pseudo_integrals_kpts)
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print *, 'AO pseudo_integrals integrals written to disk'
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
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implicit none
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BEGIN_DOC
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