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https://github.com/QuantumPackage/qp2.git
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498 lines
19 KiB
Fortran
498 lines
19 KiB
Fortran
! ---
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program molden_lr_mos
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BEGIN_DOC
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! TODO : Put the documentation of the program here
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END_DOC
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implicit none
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print *, 'starting ...'
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my_grid_becke = .True.
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PROVIDE tc_grid1_a tc_grid1_r
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my_n_pt_r_grid = tc_grid1_r
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my_n_pt_a_grid = tc_grid1_a
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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!call molden_lr
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call molden_l()
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call molden_r()
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end
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! ---
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subroutine molden_lr
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BEGIN_DOC
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! Produces a Molden file
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END_DOC
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implicit none
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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)//'.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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do i=1,mo_num
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write (i_unit_output,*) 'Sym= 1'
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write (i_unit_output,*) 'Ene=', Fock_matrix_tc_mo_tot(i,i)
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write (i_unit_output,*) 'Spin= Alpha'
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write (i_unit_output,*) 'Occup=', mo_occ(i)
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do j=1,ao_num
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write(i_unit_output, '(I6,2X,ES20.10)') j, mo_r_coef(iorder(j),i)
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enddo
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write (i_unit_output,*) 'Sym= 1'
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write (i_unit_output,*) 'Ene=', Fock_matrix_tc_mo_tot(i,i)
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write (i_unit_output,*) 'Spin= Alpha'
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write (i_unit_output,*) 'Occup=', mo_occ(i)
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do j=1,ao_num
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write(i_unit_output, '(I6,2X,ES20.10)') j, mo_l_coef(iorder(j),i)
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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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! ---
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subroutine molden_l()
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BEGIN_DOC
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! Produces a Molden file
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END_DOC
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implicit none
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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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PROVIDE mo_l_coef
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output=trim(ezfio_filename)//'_left.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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do i=1,mo_num
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write (i_unit_output,*) 'Sym= 1'
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write (i_unit_output,*) 'Ene=', Fock_matrix_tc_mo_tot(i,i)
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write (i_unit_output,*) 'Spin= Alpha'
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write (i_unit_output,*) 'Occup=', mo_occ(i)
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do j=1,ao_num
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write(i_unit_output, '(I6,2X,ES20.10)') j, mo_l_coef(iorder(j),i)
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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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! ---
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subroutine molden_r()
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BEGIN_DOC
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! Produces a Molden file
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END_DOC
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implicit none
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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)//'_right.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)))), &
|
|
i, &
|
|
int(nucl_charge(i)), &
|
|
nucl_coord(i,1)*a0, nucl_coord(i,2)*a0, nucl_coord(i,3)*a0
|
|
enddo
|
|
|
|
write(i_unit_output,'(A)') '[GTO]'
|
|
|
|
character*(1) :: character_shell
|
|
integer :: i_shell,i_prim,i_ao
|
|
integer :: iorder(ao_num)
|
|
integer :: nsort(ao_num)
|
|
|
|
i_shell = 0
|
|
i_prim = 0
|
|
do i=1,nucl_num
|
|
write(i_unit_output,*) i, 0
|
|
do j=1,nucl_num_shell_aos(i)
|
|
i_shell +=1
|
|
i_ao = nucl_list_shell_aos(i,j)
|
|
character_shell = trim(ao_l_char(i_ao))
|
|
write(i_unit_output,*) character_shell, ao_prim_num(i_ao), '1.00'
|
|
do k = 1, ao_prim_num(i_ao)
|
|
i_prim +=1
|
|
write(i_unit_output,'(ES20.10,2X,ES20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k)
|
|
enddo
|
|
l = i_ao
|
|
do while ( ao_l(l) == ao_l(i_ao) )
|
|
nsort(l) = i*10000 + j*100
|
|
l += 1
|
|
if (l > ao_num) exit
|
|
enddo
|
|
enddo
|
|
write(i_unit_output,*)''
|
|
enddo
|
|
|
|
|
|
do i=1,ao_num
|
|
iorder(i) = i
|
|
! p
|
|
if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
|
|
nsort(i) += 1
|
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
|
|
nsort(i) += 2
|
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
|
|
nsort(i) += 3
|
|
! d
|
|
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
|
|
nsort(i) += 1
|
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 0 )) then
|
|
nsort(i) += 2
|
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 2 )) then
|
|
nsort(i) += 3
|
|
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
|
|
nsort(i) += 4
|
|
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
|
|
nsort(i) += 5
|
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 1 )) then
|
|
nsort(i) += 6
|
|
! f
|
|
else if ((ao_power(i,1) == 3 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
|
|
nsort(i) += 1
|
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 3 ).and.(ao_power(i,3) == 0 )) then
|
|
nsort(i) += 2
|
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 3 )) then
|
|
nsort(i) += 3
|
|
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 0 )) then
|
|
nsort(i) += 4
|
|
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
|
|
nsort(i) += 5
|
|
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
|
|
nsort(i) += 6
|
|
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 2 )) then
|
|
nsort(i) += 7
|
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 2 )) then
|
|
nsort(i) += 8
|
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 1 )) then
|
|
nsort(i) += 9
|
|
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 1 )) then
|
|
nsort(i) += 10
|
|
! g
|
|
else if ((ao_power(i,1) == 4 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
|
|
nsort(i) += 1
|
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 4 ).and.(ao_power(i,3) == 0 )) then
|
|
nsort(i) += 2
|
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 4 )) then
|
|
nsort(i) += 3
|
|
else if ((ao_power(i,1) == 3 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
|
|
nsort(i) += 4
|
|
else if ((ao_power(i,1) == 3 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
|
|
nsort(i) += 5
|
|
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 3 ).and.(ao_power(i,3) == 0 )) then
|
|
nsort(i) += 6
|
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 3 ).and.(ao_power(i,3) == 1 )) then
|
|
nsort(i) += 7
|
|
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 3 )) then
|
|
nsort(i) += 8
|
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 3 )) then
|
|
nsort(i) += 9
|
|
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 0 )) then
|
|
nsort(i) += 10
|
|
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 2 )) then
|
|
nsort(i) += 11
|
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 2 )) then
|
|
nsort(i) += 12
|
|
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 1 )) then
|
|
nsort(i) += 13
|
|
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 1 )) then
|
|
nsort(i) += 14
|
|
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 2 )) then
|
|
nsort(i) += 15
|
|
endif
|
|
enddo
|
|
|
|
call isort(nsort, iorder, ao_num)
|
|
write(i_unit_output,'(A)') '[MO]'
|
|
do i=1,mo_num
|
|
write (i_unit_output,*) 'Sym= 1'
|
|
write (i_unit_output,*) 'Ene=', Fock_matrix_tc_mo_tot(i,i)
|
|
write (i_unit_output,*) 'Spin= Alpha'
|
|
write (i_unit_output,*) 'Occup=', mo_occ(i)
|
|
do j=1,ao_num
|
|
write(i_unit_output, '(I6,2X,ES20.10)') j, mo_r_coef(iorder(j),i)
|
|
enddo
|
|
enddo
|
|
close(i_unit_output)
|
|
|
|
end
|
|
|