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Bug axes fixed

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This commit is contained in:
Anthony Scemama 2025-01-20 19:35:24 +01:00
parent 0771536f62
commit 360aae7a10
1 changed files with 4 additions and 4 deletions
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8
src/scf_utils/roothaan_hall_scf.irp.f
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@ -222,13 +222,13 @@ END_DOC
endif endif
! Identify degenerate MOs and force them on the axes ! Identify degenerate MOs and force them to be on the axes
allocate(S(ao_num,ao_num)) allocate(S(ao_num,ao_num))
i=1 i=1
do while (i<mo_num) do while (i<mo_num)
j=i j=i+1
m=1 m=1
do while ( (j+1<mo_num).and.(fock_matrix_diag_mo(j+1)-fock_matrix_diag_mo(i) < 1.d-8) ) do while ( (j<=mo_num).and.(fock_matrix_diag_mo(j)-fock_matrix_diag_mo(i) < 1.d-5) )
j += 1 j += 1
m += 1 m += 1
enddo enddo
@ -236,7 +236,7 @@ END_DOC
call dgemm('N','T',ao_num,ao_num,m,1.d0,mo_coef(1,i),size(mo_coef,1),mo_coef(1,i),size(mo_coef,1),0.d0,S,size(S,1)) call dgemm('N','T',ao_num,ao_num,m,1.d0,mo_coef(1,i),size(mo_coef,1),mo_coef(1,i),size(mo_coef,1),0.d0,S,size(S,1))
call pivoted_cholesky( S, m, -1.d0, ao_num, mo_coef(1,i)) call pivoted_cholesky( S, m, -1.d0, ao_num, mo_coef(1,i))
endif endif
i = j+1 i = j
enddo enddo
if(do_mom)then if(do_mom)then