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https://github.com/LCPQ/quantum_package
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49 lines
1.3 KiB
Fortran
49 lines
1.3 KiB
Fortran
subroutine save_mos
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implicit none
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double precision, allocatable :: buffer(:,:)
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integer :: i,j
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call system('$QPACKAGE_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
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call ezfio_set_mo_basis_mo_label(mo_label)
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allocate ( buffer(ao_num,mo_tot_num) )
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buffer = 0.d0
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do j = 1, mo_tot_num
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do i = 1, ao_num
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buffer(i,j) = mo_coef(i,j)
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enddo
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enddo
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call ezfio_set_mo_basis_mo_coef(buffer)
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deallocate (buffer)
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end
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subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label)
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implicit none
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integer,intent(in) :: n,m
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character*(64), intent(in) :: label
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double precision, intent(in) :: matrix(n,m)
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double precision, allocatable :: mo_coef_new(:,:), R(:,:),eigvalues(:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, R
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if (m /= mo_tot_num) then
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print *, irp_here, ': Error : m/= mo_tot_num'
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endif
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allocate(R(n,m))
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allocate(mo_coef_new(ao_num_align,m),eigvalues(m))
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mo_coef_new = mo_coef
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call lapack_diag(eigvalues,R,matrix,size(matrix,1),size(matrix,2))
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integer :: i
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do i = 1, m
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print*,'eigvalues(i) = ',eigvalues(i)
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enddo
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call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_new,size(mo_coef_new,1),R,size(R,1),0.d0,mo_coef,size(mo_coef,1))
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deallocate(mo_coef_new,R,eigvalues)
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mo_label = label
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SOFT_TOUCH mo_coef mo_label
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end
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