Commit 84ebfd63 authored by Victor Yu's avatar Victor Yu

Fix bugs in GS orthonormalization

parent fa9c5f80
......@@ -1069,7 +1069,7 @@ subroutine elsi_gram_schmidt_real(ph,bh,col_map,ovlp,evec)
call elsi_get_time(t0)
n_block = bh%n_lcol*bh%blk
n_block = bh%n_pcol*bh%blk
call elsi_allocate(bh,tmp1,bh%n_lrow,"tmp1",caller)
call elsi_allocate(bh,tmp2,bh%n_lrow,bh%n_lcol,"tmp2",caller)
......@@ -1160,7 +1160,7 @@ subroutine elsi_gram_schmidt_cmplx(ph,bh,col_map,ovlp,evec)
call elsi_get_time(t0)
n_block = bh%n_lcol*bh%blk
n_block = bh%n_pcol*bh%blk
call elsi_allocate(bh,tmp1,bh%n_lrow,"tmp1",caller)
call elsi_allocate(bh,tmp2,bh%n_lrow,bh%n_lcol,"tmp2",caller)
......@@ -1174,7 +1174,7 @@ subroutine elsi_gram_schmidt_cmplx(ph,bh,col_map,ovlp,evec)
do j = 1,ph%n_states
if(j > i_done+1) then
! Dot product of evec(j) with evec(i_done+1..j-1)
call pzgemv("T",ph%n_basis,j-1-i_done,(1.0_r8,0.0_r8),tmp2,1,i_done+1,&
call pzgemv("C",ph%n_basis,j-1-i_done,(1.0_r8,0.0_r8),tmp2,1,i_done+1,&
bh%desc,evec,1,j,bh%desc,1,(0.0_r8,0.0_r8),tmp1,1,1,bh%desc,1)
! Orthogonalize
......
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