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fixed incorrect index

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This commit is contained in:
Kevin Gasperich 2020-05-14 14:22:34 -05:00
parent 4618e48d3a
commit 5f8ed5cadb
1 changed files with 1 additions and 1 deletions
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2
src/ao_one_e_ints/ao_overlap.irp.f
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@ -481,7 +481,7 @@ BEGIN_PROVIDER [ complex*16, S_half_kpts, (ao_num_per_kpt,ao_num_per_kpt,kpt_num
allocate(U(ao_num_per_kpt,ao_num_per_kpt),Vt(ao_num_per_kpt,ao_num_per_kpt),D(ao_num_per_kpt)) allocate(U(ao_num_per_kpt,ao_num_per_kpt),Vt(ao_num_per_kpt,ao_num_per_kpt),D(ao_num_per_kpt))
do kk=1,kpt_num do kk=1,kpt_num
call svd_complex(ao_overlap_kpts(1,1,k),size(ao_overlap_kpts,1),U,size(U,1),D,Vt,size(Vt,1),ao_num_per_kpt,ao_num_per_kpt) call svd_complex(ao_overlap_kpts(1,1,kk),size(ao_overlap_kpts,1),U,size(U,1),D,Vt,size(Vt,1),ao_num_per_kpt,ao_num_per_kpt)
do i=1,ao_num_per_kpt do i=1,ao_num_per_kpt
D(i) = dsqrt(D(i)) D(i) = dsqrt(D(i))