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starting 3-idx ints in qmcpack cholesky format
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@ -35,3 +35,21 @@ doc: Real part of the df integrals over AOs
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size: (2,ao_basis.ao_num_per_kpt,ao_basis.ao_num_per_kpt,ao_two_e_ints.df_num,nuclei.kpt_pair_num)
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interface: ezfio
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[chol_num]
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type: integer
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doc: number of cholesky vecs for each kpt
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size: (nuclei.unique_kpt_num)
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interface: ezfio
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[chol_num_max]
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type: integer
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doc: max number of cholesky vecs
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default: =maxval(ao_two_e_ints.chol_num)
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interface: ezfio
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[chol_ao_integrals_complex]
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type: double precision
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doc: Cholesky decomposed integrals over AOs
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size: (2,ao_basis.ao_num_per_kpt,ao_basis.ao_num_per_kpt,ao_two_e_ints.chol_num_max,nuclei.kpt_num,nuclei.unique_kpt_num)
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interface: ezfio
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239
src/ao_two_e_ints/cd_ao_ints.irp.f
Normal file
239
src/ao_two_e_ints/cd_ao_ints.irp.f
Normal file
@ -0,0 +1,239 @@
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BEGIN_PROVIDER [complex*16, chol_ao_integrals_complex, (ao_num_per_kpt,ao_num_per_kpt,chol_num_max,kpt_num,chol_unique_kpt_num)]
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implicit none
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BEGIN_DOC
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! CD AO integrals
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! first two dims are AOs x AOs
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! 3rd dim is chol_vec (pad with zeros to max size to avoid dealing with ragged array)
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! 4th dim is over all kpts
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! last dim is over "unique" kpts (one for each pair of additive inverses modulo G)
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END_DOC
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integer :: i,j,k,l
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if (read_chol_ao_integrals) then
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call ezfio_get_ao_two_e_ints_chol_ao_integrals_complex(chol_ao_integrals_complex)
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print *, 'CD AO integrals read from disk'
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else
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print*,'CD AO integrals must be provided',irp_here
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stop -1
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endif
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if (write_chol_ao_integrals) then
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call ezfio_set_ao_two_e_ints_chol_ao_integrals_complex(chol_ao_integrals_complex)
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print *, 'CD AO integrals written to disk'
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endif
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END_PROVIDER
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subroutine ao_map_fill_from_chol
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use map_module
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implicit none
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BEGIN_DOC
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! TODO: below is copy/paste of DF code as placeholder; modify for CD
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! fill ao bielec integral map using 3-index cd integrals
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END_DOC
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integer :: i,k,j,l
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integer :: ki,kk,kj,kl
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integer :: ii,ik,ij,il
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integer :: kikk2,kjkl2,jl2,ik2
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integer :: i_ao,j_ao,i_df
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complex*16,allocatable :: ints_ik(:,:,:), ints_jl(:,:,:), ints_ikjl(:,:,:,:)
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complex*16 :: integral
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integer :: n_integrals_1, n_integrals_2
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integer :: size_buffer
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integer(key_kind),allocatable :: buffer_i_1(:), buffer_i_2(:)
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real(integral_kind),allocatable :: buffer_values_1(:), buffer_values_2(:)
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double precision :: tmp_re,tmp_im
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integer :: ao_num_kpt_2
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double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
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double precision :: map_mb
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logical :: use_map1
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integer(keY_kind) :: idx_tmp
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double precision :: sign
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ao_num_kpt_2 = ao_num_per_kpt * ao_num_per_kpt
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size_buffer = min(ao_num_per_kpt*ao_num_per_kpt*ao_num_per_kpt,16000000)
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print*, 'Providing the ao_bielec integrals from 3-index df integrals'
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call write_time(6)
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! call ezfio_set_integrals_bielec_disk_access_mo_integrals('Write')
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! TOUCH read_mo_integrals read_ao_integrals write_mo_integrals write_ao_integrals
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call wall_time(wall_1)
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call cpu_time(cpu_1)
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allocate( ints_jl(ao_num_per_kpt,ao_num_per_kpt,chol_num_max))
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wall_0 = wall_1
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do kl=1, kpt_num
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do kj=1, kl
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call idx2_tri_int(kj,kl,kjkl2)
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if (kj < kl) then
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do i_ao=1,ao_num_per_kpt
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do j_ao=1,ao_num_per_kpt
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do i_df=1,df_num
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ints_jl(i_ao,j_ao,i_df) = dconjg(df_ao_integrals_complex(j_ao,i_ao,i_df,kjkl2))
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enddo
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enddo
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enddo
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else
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ints_jl = df_ao_integrals_complex(:,:,:,kjkl2)
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endif
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!$OMP PARALLEL PRIVATE(i,k,j,l,ki,kk,ii,ik,ij,il,kikk2,jl2,ik2, &
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!$OMP ints_ik, ints_ikjl, i_ao, j_ao, i_df, &
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!$OMP n_integrals_1, buffer_i_1, buffer_values_1, &
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!$OMP n_integrals_2, buffer_i_2, buffer_values_2, &
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!$OMP idx_tmp, tmp_re, tmp_im, integral,sign,use_map1) &
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!$OMP DEFAULT(NONE) &
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!$OMP SHARED(size_buffer, kpt_num, ao_num_per_kpt, ao_num_kpt_2, &
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!$OMP chol_num_max, chol_num, chol_unique_kpt_num, chol_kpt_map, &
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!$OMP kl,kj,kjkl2,ints_jl, &
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!$OMP kconserv, df_ao_integrals_complex, ao_integrals_threshold, ao_integrals_map, ao_integrals_map_2)
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allocate( &
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ints_ik(ao_num_per_kpt,ao_num_per_kpt,df_num), &
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ints_ikjl(ao_num_per_kpt,ao_num_per_kpt,ao_num_per_kpt,ao_num_per_kpt), &
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buffer_i_1(size_buffer), &
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buffer_i_2(size_buffer), &
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buffer_values_1(size_buffer), &
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buffer_values_2(size_buffer) &
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)
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!$OMP DO SCHEDULE(guided)
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do kk=1,kl
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ki=kconserv(kl,kk,kj)
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if (ki>kl) cycle
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! if ((kl == kj) .and. (ki > kk)) cycle
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call idx2_tri_int(ki,kk,kikk2)
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! if (kikk2 > kjkl2) cycle
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if (ki < kk) then
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do i_ao=1,ao_num_per_kpt
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do j_ao=1,ao_num_per_kpt
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do i_df=1,df_num
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ints_ik(i_ao,j_ao,i_df) = dconjg(df_ao_integrals_complex(j_ao,i_ao,i_df,kikk2))
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enddo
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enddo
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enddo
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! ints_ik = conjg(reshape(df_mo_integral_array(:,:,:,kikk2),(/mo_num_per_kpt,mo_num_per_kpt,df_num/),order=(/2,1,3/)))
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else
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ints_ik = df_ao_integrals_complex(:,:,:,kikk2)
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endif
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call zgemm('N','T', ao_num_kpt_2, ao_num_kpt_2, df_num, &
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(1.d0,0.d0), ints_ik, ao_num_kpt_2, &
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ints_jl, ao_num_kpt_2, &
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(0.d0,0.d0), ints_ikjl, ao_num_kpt_2)
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n_integrals_1=0
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n_integrals_2=0
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do il=1,ao_num_per_kpt
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l=il+(kl-1)*ao_num_per_kpt
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do ij=1,ao_num_per_kpt
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j=ij+(kj-1)*ao_num_per_kpt
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if (j>l) exit
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call idx2_tri_int(j,l,jl2)
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do ik=1,ao_num_per_kpt
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k=ik+(kk-1)*ao_num_per_kpt
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if (k>l) exit
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do ii=1,ao_num_per_kpt
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i=ii+(ki-1)*ao_num_per_kpt
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if ((j==l) .and. (i>k)) exit
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call idx2_tri_int(i,k,ik2)
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if (ik2 > jl2) exit
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integral = ints_ikjl(ii,ik,ij,il)
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! print*,i,k,j,l,real(integral),imag(integral)
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if (cdabs(integral) < ao_integrals_threshold) then
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cycle
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endif
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call ao_two_e_integral_complex_map_idx_sign(i,j,k,l,use_map1,idx_tmp,sign)
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tmp_re = dble(integral)
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tmp_im = dimag(integral)
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if (use_map1) then
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n_integrals_1 += 1
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buffer_i_1(n_integrals_1)=idx_tmp
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buffer_values_1(n_integrals_1)=tmp_re
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if (sign.ne.0.d0) then
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n_integrals_1 += 1
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buffer_i_1(n_integrals_1)=idx_tmp+1
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buffer_values_1(n_integrals_1)=tmp_im*sign
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endif
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if (n_integrals_1 >= size(buffer_i_1)-1) then
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call insert_into_ao_integrals_map(n_integrals_1,buffer_i_1,buffer_values_1)
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n_integrals_1 = 0
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endif
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else
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n_integrals_2 += 1
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buffer_i_2(n_integrals_2)=idx_tmp
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buffer_values_2(n_integrals_2)=tmp_re
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if (sign.ne.0.d0) then
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n_integrals_2 += 1
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buffer_i_2(n_integrals_2)=idx_tmp+1
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buffer_values_2(n_integrals_2)=tmp_im*sign
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endif
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if (n_integrals_2 >= size(buffer_i_2)-1) then
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call insert_into_ao_integrals_map_2(n_integrals_2,buffer_i_2,buffer_values_2)
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n_integrals_2 = 0
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endif
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endif
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enddo !ii
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enddo !ik
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enddo !ij
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enddo !il
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if (n_integrals_1 > 0) then
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call insert_into_ao_integrals_map(n_integrals_1,buffer_i_1,buffer_values_1)
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endif
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if (n_integrals_2 > 0) then
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call insert_into_ao_integrals_map_2(n_integrals_2,buffer_i_2,buffer_values_2)
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endif
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enddo !kk
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!$OMP END DO NOWAIT
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deallocate( &
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ints_ik, &
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ints_ikjl, &
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buffer_i_1, &
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buffer_i_2, &
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buffer_values_1, &
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buffer_values_2 &
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)
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!$OMP END PARALLEL
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enddo !kj
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call wall_time(wall_2)
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if (wall_2 - wall_0 > 1.d0) then
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wall_0 = wall_2
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print*, 100.*float(kl)/float(kpt_num), '% in ', &
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wall_2-wall_1,'s',map_mb(ao_integrals_map),'+',map_mb(ao_integrals_map_2),'MB'
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endif
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enddo !kl
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deallocate( ints_jl )
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call map_sort(ao_integrals_map)
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call map_unique(ao_integrals_map)
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call map_sort(ao_integrals_map_2)
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call map_unique(ao_integrals_map_2)
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!call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_complex_1',ao_integrals_map)
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!call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_complex_2',ao_integrals_map_2)
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!call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
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call wall_time(wall_2)
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call cpu_time(cpu_2)
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integer*8 :: get_ao_map_size, ao_map_size
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ao_map_size = get_ao_map_size()
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print*,'AO integrals provided:'
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print*,' Size of AO map ', map_mb(ao_integrals_map),'+',map_mb(ao_integrals_map_2),'MB'
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print*,' Number of AO integrals: ', ao_map_size
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print*,' cpu time :',cpu_2 - cpu_1, 's'
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print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')'
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end subroutine ao_map_fill_from_df
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@ -60,3 +60,32 @@ type: integer
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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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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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type: integer
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doc: additive inverse for each kpt
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size: (nuclei.kpt_num)
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interface: ezfio
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[kpt_sparse_map]
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type: integer
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doc: mapping from kpt idx to unique idx, negative for conj. transp.
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size: (nuclei.kpt_num)
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interface: ezfio
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[unique_kpt_num]
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type: integer
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doc: number of pairs of kpts that are additive inverses (mod G)
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interface: ezfio, provider
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[io_kpt_symnm]
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doc: Read/Write kpt_symm arrays from/to disk [ Write | Read | None ]
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type: Disk_access
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interface: ezfio,provider,ocaml
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default: None
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@ -21,8 +21,9 @@ BEGIN_PROVIDER [integer, kconserv, (kpt_num,kpt_num,kpt_num)]
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call ezfio_get_nuclei_kconserv(kconserv)
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print *, 'kconserv read from disk'
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else
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print*,'kconserv must be provided'
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stop -1
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call set_kconserv(kconserv)
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!print*,'kconserv must be provided'
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!stop -1
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endif
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if (write_kconserv) then
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call ezfio_set_nuclei_kconserv(kconserv)
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@ -30,6 +31,76 @@ 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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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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! 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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else
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print*,'kpt_pair_map 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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endif
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END_PROVIDER
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BEGIN_PROVIDER [integer, kpt_inv, (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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! 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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else
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print*,'kpt_inv 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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endif
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END_PROVIDER
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BEGIN_PROVIDER [integer, kpt_sparse_map, (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: 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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END_DOC
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if (read_kpt_symm) then
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call ezfio_get_nuclei_kpt_sparse_map(kpt_sparse_map)
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print *, 'kpt_sparse_map read from disk'
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else
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print*,'kpt_sparse_map 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_sparse_map(kpt_sparse_map)
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print *, 'kpt_sparse_map written to disk'
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endif
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END_PROVIDER
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subroutine double_allowed_kpts(kh1,kh2,kp1,kp2,is_allowed)
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implicit none
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integer, intent(in) :: kh1,kh2,kp1,kp2
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@ -38,3 +109,19 @@ subroutine double_allowed_kpts(kh1,kh2,kp1,kp2,is_allowed)
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is_allowed = (kconserv(kh1,kh2,kp1) == kp2)
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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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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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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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enddo
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enddo
|
||||
enddo
|
||||
end subroutine
|
||||
|
Loading…
Reference in New Issue
Block a user