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renaming to match qmcpack
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@ -61,13 +61,13 @@ doc: array containing information about k-point symmetry
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size: (nuclei.kpt_num,nuclei.kpt_num,nuclei.kpt_num)
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interface: ezfio
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[kpt_pair_map]
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[qktok2]
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type: integer
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doc: mapping from pairs of kpts to total per electron
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size: (nuclei.kpt_num,nuclei.kpt_num)
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interface: ezfio
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[kpt_inv]
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[minusk]
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type: integer
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doc: additive inverse for each kpt
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size: (nuclei.kpt_num)
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@ -31,49 +31,49 @@ BEGIN_PROVIDER [integer, kconserv, (kpt_num,kpt_num,kpt_num)]
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endif
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END_PROVIDER
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BEGIN_PROVIDER [integer, kpt_pair_map, (kpt_num,kpt_num)]
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BEGIN_PROVIDER [integer, qktok2, (kpt_num,kpt_num)]
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implicit none
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BEGIN_DOC
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! Information about k-point symmetry
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!
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! for k-points I,K: kpt_pair_map(I,K) = \alpha
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! for k-points I,K: qktok2(K,I) = \alpha
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! where Q_{\alpha} = k_I - k_K
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!
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END_DOC
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if (read_kpt_symm) then
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call ezfio_get_nuclei_kpt_pair_map(kpt_pair_map)
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print *, 'kpt_pair_map read from disk'
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call ezfio_get_nuclei_qktok2(qktok2)
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print *, 'qktok2 read from disk'
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else
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print*,'kpt_pair_map must be provided'
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print*,'qktok2 must be provided'
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stop -1
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endif
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if (write_kpt_symm) then
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call ezfio_set_nuclei_kpt_pair_map(kpt_pair_map)
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print *, 'kpt_pair_map written to disk'
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call ezfio_set_nuclei_qktok2(qktok2)
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print *, 'qktok2 written to disk'
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endif
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END_PROVIDER
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BEGIN_PROVIDER [integer, kpt_inv, (kpt_num)]
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BEGIN_PROVIDER [integer, minusk, (kpt_num)]
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implicit none
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BEGIN_DOC
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! Information about k-point symmetry
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!
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! for k-point I: kpt_inv(I) = K
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! for k-point I: minusk(I) = K
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! where k_I + k_K = 0 (mod G)
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!
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END_DOC
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if (read_kpt_symm) then
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call ezfio_get_nuclei_kpt_inv(kpt_inv)
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print *, 'kpt_inv read from disk'
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call ezfio_get_nuclei_minusk(minusk)
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print *, 'minusk read from disk'
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else
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print*,'kpt_inv must be provided'
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print*,'minusk must be provided'
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stop -1
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endif
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if (write_kpt_symm) then
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call ezfio_set_nuclei_kpt_inv(kpt_inv)
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print *, 'kpt_inv written to disk'
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call ezfio_set_nuclei_minusk(minusk)
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print *, 'minusk written to disk'
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endif
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END_PROVIDER
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@ -85,6 +85,16 @@ BEGIN_PROVIDER [integer, kpt_sparse_map, (kpt_num)]
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! for k-point I: if kpt_sparse_map(I) = j
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! if j>0: data for k_I is stored at index j in chol_ints
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! if j<0: data for k_I is conj. transp. of data at index j in chol_{ao,mo}_integrals_complex
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!
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! if we have h5 data stored under L[i]:
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! count=1
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! do i=1,N_L
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! kpt_sparse_map(i)=count
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! if (minusk(i) != i) then
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! kpt_sparse_map(minusk(i)) = -count
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! endif
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! count += 1
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! enddo
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!
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END_DOC
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@ -112,15 +122,15 @@ end subroutine
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subroutine set_kconserv(kcon)
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implicit none
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integer, intent(out) :: kcon(kpt_num,kpt_num,kpt_num)
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integer :: i,j,k,qij
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integer :: i,j,k,qik
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do i=1,kpt_num
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do k=1,kpt_num
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! Q = k_I - k_K
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qik = kpt_pair_map(i,k)
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qik = qktok2(k,i)
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do j=1,kpt_num
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! k_L = k_J - (-(k_I - k_K))
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kcon(i,j,k) = kpt_pair_map(j,kpt_inv(qik))
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kcon(i,j,k) = qktok2(minusk(j),qik)
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enddo
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enddo
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enddo
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