quantum_package/src/Dets/save_for_casino.irp.f

subroutine save_casino
 use bitmasks
 implicit none
 character*(128) :: message
 integer                        :: getUnitAndOpen, iunit
 integer, allocatable           :: itmp(:)
 real, allocatable              :: rtmp(:)
 PROVIDE ezfio_filename

 iunit = getUnitAndOpen('gwfn.data','w')
 print *, 'Title?'
 read(*,*) message
 write(iunit,'(A)') trim(message)
 write(iunit,'(A)') ''
 write(iunit,'(A)') 'BASIC_INFO'
 write(iunit,'(A)') '----------'
 write(iunit,'(A)') 'Generated by:'
 write(iunit,'(A)') 'Quantum package'
 write(iunit,'(A)') 'Method:'
 print *, 'Method?'
 read(*,*) message
 write(iunit,'(A)') trim(message)
 write(iunit,'(A)') 'DFT Functional:'
 write(iunit,'(A)') 'none'
 write(iunit,'(A)') 'Periodicity:'
 write(iunit,'(A)') '0'
 write(iunit,'(A)') 'Spin unrestricted:'
 write(iunit,'(A)') '.false.'
 write(iunit,'(A)') 'nuclear-nuclear repulsion energy (au/atom):'
 write(iunit,*) nuclear_repulsion
 write(iunit,'(A)') 'Number of electrons per primitive cell:'
 write(iunit,*) elec_num
 write(iunit,*) ''


 write(iunit,*) 'GEOMETRY'
 write(iunit,'(A)') '--------'
 write(iunit,'(A)') 'Number of atoms:'
 write(iunit,*) nucl_num
 write(iunit,'(A)') 'Atomic positions (au):'
 integer                        :: i
 do i=1,nucl_num
   write(iunit,'(3(1PE20.13))') nucl_coord(i,1:3)
 enddo
 write(iunit,'(A)') 'Atomic numbers for each atom:'
 ! Add 200 if pseudopotential
 allocate(itmp(nucl_num))
 do i=1,nucl_num
   itmp(i) = int(nucl_charge(i))
 enddo
 write(iunit,'(8(I10))') itmp(1:nucl_num)
 deallocate(itmp)
 write(iunit,'(A)') 'Valence charges for each atom:'
 write(iunit,'(4(1PE20.13))') nucl_charge(1:nucl_num)
 write(iunit,'(A)') ''


 write(iunit,'(A)') 'BASIS SET'
 write(iunit,'(A)') '---------'
 write(iunit,'(A)') 'Number of Gaussian centres'
 write(iunit,*) nucl_num
 write(iunit,'(A)') 'Number of shells per primitive cell'
 integer :: icount
 icount = 0
 do i=1,ao_num
  if (ao_l(i) == ao_power(i,1)) then
    icount += 1
  endif
 enddo
 write(iunit,*) icount
 write(iunit,'(A)') 'Number of basis functions (''AO'') per primitive cell'
 icount = 0
 do i=1,ao_num
  if (ao_l(i) == ao_power(i,1)) then
    icount += 2*ao_l(i)+1
  endif
 enddo
 write(iunit,*) icount
 write(iunit,'(A)') 'Number of Gaussian primitives per primitive cell'
 allocate(itmp(ao_num))
 integer :: l
 l=0
 do i=1,ao_num
   if (ao_l(i) == ao_power(i,1)) then
     l += 1
     itmp(l) = ao_prim_num(i)
   endif
 enddo
 write(iunit,'(8(I10))') sum(itmp(1:l))
 write(iunit,'(A)') 'Highest shell angular momentum (s/p/d/f... 1/2/3/4...)'
 write(iunit,*) maxval(ao_l(1:ao_num))+1
 write(iunit,'(A)') 'Code for shell types (s/sp/p/d/f... 1/2/3/4/5...)'
 l=0
 do i=1,ao_num
   if (ao_l(i) == ao_power(i,1)) then
     l += 1
     if (ao_l(i) > 0) then
       itmp(l) = ao_l(i)+2
     else
       itmp(l) = ao_l(i)+1
     endif
   endif
 enddo
 write(iunit,'(8(I10))') itmp(1:l)
 write(iunit,'(A)') 'Number of primitive Gaussians in each shell'
 l=0
 do i=1,ao_num
   if (ao_l(i) == ao_power(i,1)) then
     l += 1
     itmp(l) = ao_prim_num(i)
   endif
 enddo
 write(iunit,'(8(I10))') itmp(1:l)
 deallocate(itmp)
 write(iunit,'(A)') 'Sequence number of first shell on each centre'
 allocate(itmp(nucl_num))
 l=0
 icount = 1
 itmp(icount) = 1
 do i=1,ao_num
  if (ao_l(i) == ao_power(i,1)) then
    l = l+1
    if (ao_nucl(i) == icount) then
      continue
    else if (ao_nucl(i) == icount+1) then
      icount += 1
      itmp(icount) = l
    else
      print *, 'Problem in order of centers of basis functions'
      stop 1
    endif
  endif
 enddo
 ! Check
 if (icount /= nucl_num) then
   print *,  'Error :'
   print *,  ' icount :', icount
   print *,  ' nucl_num:', nucl_num
   stop 2
 endif
 write(iunit,'(8(I10))') itmp(1:nucl_num)
 deallocate(itmp)
 write(iunit,'(A)') 'Exponents of Gaussian primitives'
 allocate(rtmp(ao_num))
 l=0
 do i=1,ao_num
   if (ao_l(i) == ao_power(i,1)) then
     do j=1,ao_prim_num(i)
       l+=1
       rtmp(l) = ao_expo(i,ao_prim_num(i)-j+1)
     enddo
   endif
 enddo
 write(iunit,'(4(1PE20.13))') rtmp(1:l)
 write(iunit,'(A)') 'Normalized contraction coefficients'
 l=0
 integer :: j
 do i=1,ao_num
   if (ao_l(i) == ao_power(i,1)) then
     do j=1,ao_prim_num(i)
       l+=1
       rtmp(l) = ao_coef(i,ao_prim_num(i)-j+1)
     enddo
   endif
 enddo
 write(iunit,'(4(1PE20.13))') rtmp(1:l)
 deallocate(rtmp)
 write(iunit,'(A)') 'Position of each shell (au)'
 l=0
 do i=1,ao_num
   if (ao_l(i) == ao_power(i,1)) then
     write(iunit,'(3(1PE20.13))') nucl_coord( ao_nucl(i), 1:3 )
   endif
 enddo
 write(iunit,'(A)') 
 

 close(iunit) 
end

program prog_save_casino
  call save_casino
end