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https://github.com/LCPQ/quantum_package
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Fixed bug
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1814e2f3e7
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@ -862,7 +862,7 @@ S 9
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4 0.174186 0.435946
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5 0.312836 -0.008188
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6 0.561850 0.049509
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7 9077 -0.114576
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7 1.009077 -0.114576
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8 1.812290 -0.067207
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9 3.254852 0.017250
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S 1
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@ -898,7 +898,7 @@ S 9
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4 0.174186 0.435946
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5 0.312836 -0.008188
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6 0.561850 0.049509
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7 9077 -0.114576
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7 1.009077 -0.114576
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8 1.812290 -0.067207
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9 3.254852 0.017250
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S 1
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@ -688,7 +688,7 @@ S 9
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4 0.174186 0.435946
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5 0.312836 -0.008188
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6 0.561850 0.049509
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7 9077 -0.114576
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7 1.009077 -0.114576
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8 1.812290 -0.067207
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9 3.254852 0.017250
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S 1
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@ -1150,7 +1150,7 @@ S 9
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4 0.174186 0.435946
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5 0.312836 -0.008188
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6 0.561850 0.049509
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7 9077 -0.114576
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7 1.009077 -0.114576
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8 1.812290 -0.067207
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9 3.254852 0.017250
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S 1
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@ -289,7 +289,7 @@ subroutine ao_ortho_cano_to_ao(A_ao,LDA_ao,A,LDA)
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0.d0, T, ao_num_align)
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call dgemm('N','N', ao_num, ao_num, ao_num, 1.d0, &
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T, ao_num_align, &
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T, size(T,1), &
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ao_ortho_canonical_coef_inv,size(ao_ortho_canonical_coef_inv,1),&
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0.d0, A, LDA)
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@ -72,8 +72,8 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
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double precision, allocatable :: S_half(:,:)
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!DEC$ ATTRIBUTES ALIGN : 64 :: U, Vt, D
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integer :: info, i, j
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call ortho_lowdin(overlap,LDA,N,C,LDC,m)
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return
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!call ortho_lowdin(overlap,LDA,N,C,LDC,m)
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!return
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if (n < 2) then
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return
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