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Rename module AOs MOs into {}_Basis
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MOs
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MO_Basis
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MOs Pseudo
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MO_Basis Pseudo
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@ -6,7 +6,7 @@ Needed Modules
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.. image:: tree_dependency.png
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.. image:: tree_dependency.png
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* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
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* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
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* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
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* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
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Documentation
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Documentation
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1
src/MO_Basis/NEEDED_CHILDREN_MODULES
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1
src/MO_Basis/NEEDED_CHILDREN_MODULES
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AO_Basis Electrons
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@ -30,7 +30,7 @@ subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label)
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double precision, allocatable :: mo_coef_new(:,:), R(:,:),eigvalues(:)
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double precision, allocatable :: mo_coef_new(:,:), R(:,:),eigvalues(:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, R
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, R
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call write_time(output_mos)
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call write_time(output_mo_basis)
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if (m /= mo_tot_num) then
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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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print *, irp_here, ': Error : m/= mo_tot_num'
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stop 1
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stop 1
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@ -40,21 +40,21 @@ subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label)
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call lapack_diag(eigvalues,R,matrix,size(matrix,1),size(matrix,2))
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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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integer :: i
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write (output_mos,'(A)'), 'MOs are now **'//trim(label)//'**'
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write (output_mo_basis,'(A)'), 'MOs are now **'//trim(label)//'**'
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write (output_mos,'(A)'), ''
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write (output_mo_basis,'(A)'), ''
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write (output_mos,'(A)'), 'Eigenvalues'
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write (output_mo_basis,'(A)'), 'Eigenvalues'
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write (output_mos,'(A)'), '-----------'
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write (output_mo_basis,'(A)'), '-----------'
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write (output_mos,'(A)'), ''
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write (output_mo_basis,'(A)'), ''
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write (output_mos,'(A)'), '======== ================'
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write (output_mo_basis,'(A)'), '======== ================'
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do i = 1, m
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do i = 1, m
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write (output_mos,'(I8,X,F16.10)'), i,eigvalues(i)
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write (output_mo_basis,'(I8,X,F16.10)'), i,eigvalues(i)
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enddo
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enddo
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write (output_mos,'(A)'), '======== ================'
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write (output_mo_basis,'(A)'), '======== ================'
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write (output_mos,'(A)'), ''
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write (output_mo_basis,'(A)'), ''
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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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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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deallocate(mo_coef_new,R,eigvalues)
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call write_time(output_mos)
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call write_time(output_mo_basis)
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mo_label = label
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mo_label = label
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SOFT_TOUCH mo_coef mo_label
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SOFT_TOUCH mo_coef mo_label
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@ -69,7 +69,7 @@ subroutine mo_as_eigvectors_of_mo_matrix_sort_by_observable(matrix,observable,n,
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integer,allocatable :: iorder(:)
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integer,allocatable :: iorder(:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, R
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, R
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call write_time(output_mos)
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call write_time(output_mo_basis)
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if (m /= mo_tot_num) then
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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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print *, irp_here, ': Error : m/= mo_tot_num'
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stop 1
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stop 1
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@ -120,21 +120,21 @@ subroutine mo_as_eigvectors_of_mo_matrix_sort_by_observable(matrix,observable,n,
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print*,''
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print*,''
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enddo
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enddo
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write (output_mos,'(A)'), 'MOs are now **'//trim(label)//'**'
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write (output_mo_basis,'(A)'), 'MOs are now **'//trim(label)//'**'
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write (output_mos,'(A)'), ''
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write (output_mo_basis,'(A)'), ''
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write (output_mos,'(A)'), 'Eigenvalues'
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write (output_mo_basis,'(A)'), 'Eigenvalues'
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write (output_mos,'(A)'), '-----------'
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write (output_mo_basis,'(A)'), '-----------'
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write (output_mos,'(A)'), ''
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write (output_mo_basis,'(A)'), ''
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write (output_mos,'(A)'), '======== ================'
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write (output_mo_basis,'(A)'), '======== ================'
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do i = 1, m
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do i = 1, m
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write (output_mos,'(I8,X,F16.10)'), i,eigvalues(i)
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write (output_mo_basis,'(I8,X,F16.10)'), i,eigvalues(i)
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enddo
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enddo
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write (output_mos,'(A)'), '======== ================'
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write (output_mo_basis,'(A)'), '======== ================'
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write (output_mos,'(A)'), ''
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write (output_mo_basis,'(A)'), ''
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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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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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deallocate(mo_coef_new,R,eigvalues)
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call write_time(output_mos)
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call write_time(output_mo_basis)
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mo_label = label
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mo_label = label
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SOFT_TOUCH mo_coef mo_label
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SOFT_TOUCH mo_coef mo_label
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@ -168,12 +168,12 @@ subroutine mo_sort_by_observable(observable,label)
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enddo
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enddo
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enddo
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enddo
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write (output_mos,'(A)'), 'MOs are now **'//trim(label)//'**'
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write (output_mo_basis,'(A)'), 'MOs are now **'//trim(label)//'**'
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write (output_mos,'(A)'), ''
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write (output_mo_basis,'(A)'), ''
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deallocate(mo_coef_new,value)
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deallocate(mo_coef_new,value)
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! call write_time(output_mos)
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! call write_time(output_mo_basis)
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mo_label = label
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mo_label = label
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SOFT_TOUCH mo_coef mo_label
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SOFT_TOUCH mo_coef mo_label
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AOs Electrons
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