mirror of
https://github.com/QuantumPackage/qp2.git
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8b22e38c9c
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
150 lines
5.9 KiB
Fortran
150 lines
5.9 KiB
Fortran
program molden
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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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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] AU'
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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), nucl_coord(i,2), nucl_coord(i,3)
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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,'(E20.10,2X,E20.10)') 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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write(i_unit_output,*)''
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enddo
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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_diag_mo(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,E20.10)') j, mo_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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