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Fixed bug

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This commit is contained in:
Anthony Scemama 2017-06-19 11:14:03 +02:00
parent 1814e2f3e7
commit 22e08fa6d6
6 changed files with 7 additions and 7 deletions
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2
data/basis/v5z-bfd
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@ -862,7 +862,7 @@ S 9
4 0.174186 0.435946 4 0.174186 0.435946
5 0.312836 -0.008188 5 0.312836 -0.008188
6 0.561850 0.049509 6 0.561850 0.049509
7 9077 -0.114576 7 1.009077 -0.114576
8 1.812290 -0.067207 8 1.812290 -0.067207
9 3.254852 0.017250 9 3.254852 0.017250
S 1 S 1

2
data/basis/vdz-bfd
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@ -898,7 +898,7 @@ S 9
4 0.174186 0.435946 4 0.174186 0.435946
5 0.312836 -0.008188 5 0.312836 -0.008188
6 0.561850 0.049509 6 0.561850 0.049509
7 9077 -0.114576 7 1.009077 -0.114576
8 1.812290 -0.067207 8 1.812290 -0.067207
9 3.254852 0.017250 9 3.254852 0.017250
S 1 S 1

2
data/basis/vqz-bfd
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@ -688,7 +688,7 @@ S 9
4 0.174186 0.435946 4 0.174186 0.435946
5 0.312836 -0.008188 5 0.312836 -0.008188
6 0.561850 0.049509 6 0.561850 0.049509
7 9077 -0.114576 7 1.009077 -0.114576
8 1.812290 -0.067207 8 1.812290 -0.067207
9 3.254852 0.017250 9 3.254852 0.017250
S 1 S 1

2
data/basis/vtz-bfd
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@ -1150,7 +1150,7 @@ S 9
4 0.174186 0.435946 4 0.174186 0.435946
5 0.312836 -0.008188 5 0.312836 -0.008188
6 0.561850 0.049509 6 0.561850 0.049509
7 9077 -0.114576 7 1.009077 -0.114576
8 1.812290 -0.067207 8 1.812290 -0.067207
9 3.254852 0.017250 9 3.254852 0.017250
S 1 S 1

2
src/MO_Basis/mos.irp.f
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@ -289,7 +289,7 @@ subroutine ao_ortho_cano_to_ao(A_ao,LDA_ao,A,LDA)
0.d0, T, ao_num_align) 0.d0, T, ao_num_align)
call dgemm('N','N', ao_num, ao_num, ao_num, 1.d0, & call dgemm('N','N', ao_num, ao_num, ao_num, 1.d0, &
T, ao_num_align, & T, size(T,1), &
ao_ortho_canonical_coef_inv,size(ao_ortho_canonical_coef_inv,1),& ao_ortho_canonical_coef_inv,size(ao_ortho_canonical_coef_inv,1),&
0.d0, A, LDA) 0.d0, A, LDA)

4
src/Utils/LinearAlgebra.irp.f
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@ -72,8 +72,8 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
double precision, allocatable :: S_half(:,:) double precision, allocatable :: S_half(:,:)
!DEC$ ATTRIBUTES ALIGN : 64 :: U, Vt, D !DEC$ ATTRIBUTES ALIGN : 64 :: U, Vt, D
integer :: info, i, j integer :: info, i, j
call ortho_lowdin(overlap,LDA,N,C,LDC,m) !call ortho_lowdin(overlap,LDA,N,C,LDC,m)
return !return
if (n < 2) then if (n < 2) then
return return