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https://github.com/QuantumPackage/qp2.git
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169 lines
6.6 KiB
Fortran
169 lines
6.6 KiB
Fortran
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program molden_detachment_attachment
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implicit none
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read_wf=.True.
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touch read_wf
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call molden_attachment
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end
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subroutine molden_attachment
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implicit none
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BEGIN_DOC
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! Produces a Molden file
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END_DOC
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character*(128) :: output
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integer :: i_unit_output,getUnitAndOpen
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integer :: i,j,k,l
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double precision, parameter :: a0 = 0.529177249d0
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PROVIDE ezfio_filename
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output=trim(ezfio_filename)//'.attachement.mol'
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print*,'output = ',trim(output)
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i_unit_output = getUnitAndOpen(output,'w')
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write(i_unit_output,'(A)') '[Molden Format]'
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write(i_unit_output,'(A)') '[Atoms] Angs'
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do i = 1, nucl_num
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write(i_unit_output,'(A2,2X,I4,2X,I4,3(2X,F15.10))') &
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trim(element_name(int(nucl_charge(i)))), &
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i, &
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int(nucl_charge(i)), &
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nucl_coord(i,1)*a0, nucl_coord(i,2)*a0, nucl_coord(i,3)*a0
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enddo
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write(i_unit_output,'(A)') '[GTO]'
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character*(1) :: character_shell
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integer :: i_shell,i_prim,i_ao
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integer :: iorder(ao_num)
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integer :: nsort(ao_num)
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i_shell = 0
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i_prim = 0
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do i=1,nucl_num
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write(i_unit_output,*) i, 0
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do j=1,nucl_num_shell_aos(i)
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i_shell +=1
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i_ao = nucl_list_shell_aos(i,j)
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character_shell = trim(ao_l_char(i_ao))
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write(i_unit_output,*) character_shell, ao_prim_num(i_ao), '1.00'
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do k = 1, ao_prim_num(i_ao)
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i_prim +=1
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write(i_unit_output,'(ES20.10,2X,ES20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k)
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enddo
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l = i_ao
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do while ( ao_l(l) == ao_l(i_ao) )
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nsort(l) = i*10000 + j*100
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l += 1
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if (l > ao_num) exit
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enddo
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enddo
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write(i_unit_output,*)''
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enddo
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do i=1,ao_num
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iorder(i) = i
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! p
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if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
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nsort(i) += 1
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else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
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nsort(i) += 2
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else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
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nsort(i) += 3
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! d
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else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
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nsort(i) += 1
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else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 0 )) then
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nsort(i) += 2
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else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 2 )) then
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nsort(i) += 3
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else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
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nsort(i) += 4
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else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
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nsort(i) += 5
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else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 1 )) then
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nsort(i) += 6
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! f
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else if ((ao_power(i,1) == 3 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
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nsort(i) += 1
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else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 3 ).and.(ao_power(i,3) == 0 )) then
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nsort(i) += 2
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else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 3 )) then
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nsort(i) += 3
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else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 0 )) then
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nsort(i) += 4
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else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
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nsort(i) += 5
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else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
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nsort(i) += 6
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else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 2 )) then
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nsort(i) += 7
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else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 2 )) then
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nsort(i) += 8
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else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 1 )) then
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nsort(i) += 9
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else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 1 )) then
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nsort(i) += 10
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! g
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else if ((ao_power(i,1) == 4 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
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nsort(i) += 1
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else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 4 ).and.(ao_power(i,3) == 0 )) then
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nsort(i) += 2
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else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 4 )) then
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nsort(i) += 3
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else if ((ao_power(i,1) == 3 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
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nsort(i) += 4
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else if ((ao_power(i,1) == 3 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
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nsort(i) += 5
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else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 3 ).and.(ao_power(i,3) == 0 )) then
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nsort(i) += 6
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else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 3 ).and.(ao_power(i,3) == 1 )) then
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nsort(i) += 7
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else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 3 )) then
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nsort(i) += 8
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else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 3 )) then
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nsort(i) += 9
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else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 0 )) then
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nsort(i) += 10
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else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 2 )) then
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nsort(i) += 11
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else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 2 )) then
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nsort(i) += 12
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else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 1 )) then
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nsort(i) += 13
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else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 1 )) then
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nsort(i) += 14
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else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 2 )) then
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nsort(i) += 15
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endif
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enddo
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call isort(nsort,iorder,ao_num)
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write(i_unit_output,'(A)') '[MO]'
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integer :: istate
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istate = 2
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do i=1,n_dettachment(istate)
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write (i_unit_output,*) 'Sym= 1'
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write (i_unit_output,*) 'Ene=', dettachment_numbers_sorted(i,istate)
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write (i_unit_output,*) 'Spin= Alpha'
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write (i_unit_output,*) 'Occup=', dettachment_numbers_sorted(i,istate)
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do j=1,ao_num
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write(i_unit_output, '(I6,2X,ES20.10)') j, dettachment_orbitals(iorder(j),i,istate)
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enddo
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enddo
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do i=1,n_attachment(istate)
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write (i_unit_output,*) 'Sym= 1'
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write (i_unit_output,*) 'Ene=', attachment_numbers_sorted(i,istate)
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write (i_unit_output,*) 'Spin= Alpha'
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write (i_unit_output,*) 'Occup=', attachment_numbers_sorted(i,istate)
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do j=1,ao_num
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write(i_unit_output, '(I6,2X,ES20.10)') j, attachment_orbitals(iorder(j),i,istate)
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enddo
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enddo
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close(i_unit_output)
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end
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