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This fixes #123 (problem with geninterp with more processors than kpoints) #129

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Apr 1, 2017
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This fixes #123 (problem with geninterp with more processors than kpoints) #129

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22 changes: 11 additions & 11 deletions src/disentangle.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -1602,18 +1602,18 @@ subroutine dis_extract()

! for MPI
call comms_array_split(num_kpts,counts,displs)
allocate(u_matrix_opt_loc(num_bands,num_wann,counts(my_node_id)),stat=ierr)
allocate(u_matrix_opt_loc(num_bands,num_wann,max(1,counts(my_node_id))),stat=ierr)
if (ierr/=0) call io_error('Error allocating u_matrix_opt_loc in dis_extract')
! Copy matrix elements from global U matrix to local U matrix
do nkp_loc = 1, counts(my_node_id)
nkp = nkp_loc + displs(my_node_id)
u_matrix_opt_loc(:,:,nkp_loc) = u_matrix_opt(:,:,nkp)
enddo
allocate(wkomegai1_loc(counts(my_node_id)),stat=ierr)
allocate(wkomegai1_loc(max(1,counts(my_node_id))),stat=ierr)
if (ierr/=0) call io_error('Error allocating wkomegai1_loc in dis_extract')
allocate(czmat_in_loc(num_bands,num_bands,counts(my_node_id)),stat=ierr)
allocate(czmat_in_loc(num_bands,num_bands,max(1,counts(my_node_id))),stat=ierr)
if (ierr/=0) call io_error('Error allocating czmat_in_loc in dis_extract')
allocate(czmat_out_loc(num_bands,num_bands,counts(my_node_id)),stat=ierr)
allocate(czmat_out_loc(num_bands,num_bands,max(1,counts(my_node_id))),stat=ierr)
if (ierr/=0) call io_error('Error allocating czmat_out_loc in dis_extract')

allocate(wkomegai1(num_kpts),stat=ierr)
Expand Down Expand Up @@ -1759,7 +1759,7 @@ subroutine dis_extract()
if (timing_level>1 .and. on_root) call io_stopwatch('dis: extract_3',1)

! send chunks of wkomegai1 to root node
call comms_gatherv(wkomegai1_loc(1),counts(my_node_id),wkomegai1(1),counts,displs)
call comms_gatherv(wkomegai1_loc,counts(my_node_id),wkomegai1,counts,displs)
! send back the whole wkomegai1 array to other nodes
call comms_bcast(wkomegai1(1),num_kpts)

Expand Down Expand Up @@ -1829,7 +1829,7 @@ subroutine dis_extract()
if (iter.eq.dis_num_iter) then
allocate(camp(num_bands,num_bands,num_kpts),stat=ierr)
if (ierr/=0) call io_error('Error allocating camp in dis_extract')
allocate(camp_loc(num_bands,num_bands,counts(my_node_id)),stat=ierr)
allocate(camp_loc(num_bands,num_bands,max(1,counts(my_node_id))),stat=ierr)
if (ierr/=0) call io_error('Error allocating ucamp_loc in dis_extract')

if (ndimwin(nkp).gt.num_wann) then
Expand Down Expand Up @@ -1860,22 +1860,22 @@ subroutine dis_extract()


! send chunks of wkomegai1 to root node
call comms_gatherv(wkomegai1_loc(1),counts(my_node_id),wkomegai1(1),counts,displs)
call comms_gatherv(wkomegai1_loc,counts(my_node_id),wkomegai1,counts,displs)
! send back the whole wkomegai1 array to other nodes
call comms_bcast(wkomegai1(1),num_kpts)

call comms_allreduce(womegai1,1,'SUM')

if ( num_wann.gt.ndimfroz(nkp) ) then
call comms_gatherv(u_matrix_opt_loc(1,1,1),num_bands*num_wann*counts(my_node_id),&
u_matrix_opt(1,1,1),num_bands*num_wann*counts,num_bands*num_wann*displs)
call comms_gatherv(u_matrix_opt_loc,num_bands*num_wann*counts(my_node_id),&
u_matrix_opt,num_bands*num_wann*counts,num_bands*num_wann*displs)
call comms_bcast(u_matrix_opt(1,1,1),num_bands*num_wann*num_kpts)
endif

if(index(devel_flag,'compspace')>0) then
if (iter.eq.dis_num_iter) then
call comms_gatherv(camp_loc(1,1,1),num_bands*num_bands*counts(my_node_id),&
camp(1,1,1),num_bands*num_bands*counts,num_bands*num_bands*displs)
call comms_gatherv(camp_loc,num_bands*num_bands*counts(my_node_id),&
camp,num_bands*num_bands*counts,num_bands*num_bands*displs)

call comms_bcast(camp(1,1,1),num_bands*num_bands*num_kpts)
endif
Expand Down
17 changes: 9 additions & 8 deletions src/postw90/boltzwann.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -232,13 +232,14 @@ subroutine boltzwann_main()
call comms_array_split(TempNumPoints * MuNumPoints,counts,displs)

! I allocate the arrays for the spectra
allocate(LocalElCond(6,counts(my_node_id)),stat=ierr)
! Allocate at least 1 entry
allocate(LocalElCond(6,max(1,counts(my_node_id))),stat=ierr)
if (ierr/=0) call io_error('Error in allocating LocalElCond in boltzwann_main')
allocate(LocalSigmaS(6,counts(my_node_id)),stat=ierr)
allocate(LocalSigmaS(6,max(1,counts(my_node_id))),stat=ierr)
if (ierr/=0) call io_error('Error in allocating LocalSigmaS in boltzwann_main')
allocate(LocalSeebeck(9,counts(my_node_id)),stat=ierr)
allocate(LocalSeebeck(9,max(1,counts(my_node_id))),stat=ierr)
if (ierr/=0) call io_error('Error in allocating LocalSeebeck in boltzwann_main')
allocate(LocalKappa(6,counts(my_node_id)),stat=ierr)
allocate(LocalKappa(6,max(1,counts(my_node_id))),stat=ierr)
if (ierr/=0) call io_error('Error in allocating LocalKappa in boltzwann_main')
LocalElCond = 0._dp
LocalSeebeck = 0._dp
Expand Down Expand Up @@ -462,10 +463,10 @@ subroutine boltzwann_main()

! The 6* factors are due to the fact that for each (T,mu) pair we have 6 components (xx,xy,yy,xz,yz,zz)
! NOTE THAT INSTEAD SEEBECK IS A FULL MATRIX AND HAS 9 COMPONENTS!
call comms_gatherv(LocalElCond(1,1),6*counts(my_node_id),ElCond(1,1,1),6*counts,6*displs)
call comms_gatherv(LocalSigmaS(1,1),6*counts(my_node_id),SigmaS(1,1,1),6*counts,6*displs)
call comms_gatherv(LocalSeebeck(1,1),9*counts(my_node_id),Seebeck(1,1,1),9*counts,9*displs)
call comms_gatherv(LocalKappa(1,1),6*counts(my_node_id),Kappa(1,1,1),6*counts,6*displs)
call comms_gatherv(LocalElCond,6*counts(my_node_id),ElCond,6*counts,6*displs)
call comms_gatherv(LocalSigmaS,6*counts(my_node_id),SigmaS,6*counts,6*displs)
call comms_gatherv(LocalSeebeck,9*counts(my_node_id),Seebeck,9*counts,9*displs)
call comms_gatherv(LocalKappa,6*counts(my_node_id),Kappa,6*counts,6*displs)

if(on_root .and. (timing_level>0)) call io_stopwatch('boltzwann_main: calc_props',2)

Expand Down
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