mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 10:03:47 +01:00
151 lines
6.0 KiB
Fortran
151 lines
6.0 KiB
Fortran
program molden
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Produces a Molden file
|
|
END_DOC
|
|
character*(128) :: output
|
|
integer :: i_unit_output,getUnitAndOpen
|
|
integer :: i,j,k,l
|
|
double precision, parameter :: a0 = 0.529177249d0
|
|
|
|
PROVIDE ezfio_filename
|
|
|
|
output=trim(ezfio_filename)//'.mol'
|
|
print*,'output = ',trim(output)
|
|
|
|
i_unit_output = getUnitAndOpen(output,'w')
|
|
|
|
write(i_unit_output,'(A)') '[Molden Format]'
|
|
|
|
write(i_unit_output,'(A)') '[Atoms] Angs'
|
|
do i = 1, nucl_num
|
|
write(i_unit_output,'(A2,2X,I4,2X,I4,3(2X,F15.10))') &
|
|
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,'(E20.10,2X,E20.10)') 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_diag_mo(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,E20.10)') j, mo_coef(iorder(j),i)
|
|
enddo
|
|
enddo
|
|
close(i_unit_output)
|
|
end
|
|
|