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Bug in diag_fock

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This commit is contained in:
Anthony Scemama 2014-04-25 10:25:05 +02:00
parent c03132b4f9
commit b9cfe96b17
1 changed files with 2 additions and 2 deletions
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4
src/Hartree_Fock/diagonalize_fock.irp.f
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@ -4,11 +4,11 @@ subroutine diagonalize_fock()
double precision, allocatable :: mo_coef_new(:,:), R(:,:),eigvalues(:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, R
allocate(R(mo_tot_num,mo_tot_num))
allocate(R(size(Fock_matrix_mo,1),mo_tot_num))
allocate(mo_coef_new(ao_num_align,mo_tot_num),eigvalues(mo_tot_num))
mo_coef_new = mo_coef
call lapack_diag(eigvalues,R,Fock_matrix_mo,mo_tot_num,mo_tot_num)
call lapack_diag(eigvalues,R,Fock_matrix_mo,size(Fock_matrix_mo,1),mo_tot_num)
call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num,1.d0,mo_coef_new,size(mo_coef_new,1),R,size(R,1),0.d0,mo_coef,size(mo_coef,1))
deallocate(mo_coef_new,R,eigvalues)