mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Fixed bug
This commit is contained in:
parent
1814e2f3e7
commit
22e08fa6d6
@ -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
|
||||||
|
@ -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
|
||||||
|
@ -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
|
||||||
|
@ -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
|
||||||
|
@ -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)
|
||||||
|
|
||||||
|
@ -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
|
||||||
|
Loading…
Reference in New Issue
Block a user