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Beginning work on CASINO interface
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183
src/Dets/save_for_casino.irp.f
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183
src/Dets/save_for_casino.irp.f
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subroutine save_casino
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use bitmasks
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implicit none
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character*(128) :: message
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integer :: getUnitAndOpen, iunit
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integer, allocatable :: itmp(:)
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real, allocatable :: rtmp(:)
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PROVIDE ezfio_filename
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iunit = getUnitAndOpen('gwfn.data','w')
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print *, 'Title?'
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read(*,*) message
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write(iunit,'(A)') trim(message)
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write(iunit,'(A)') ''
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write(iunit,'(A)') 'BASIC_INFO'
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write(iunit,'(A)') '----------'
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write(iunit,'(A)') 'Generated by:'
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write(iunit,'(A)') 'Quantum package'
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write(iunit,'(A)') 'Method:'
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print *, 'Method?'
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read(*,*) message
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write(iunit,'(A)') trim(message)
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write(iunit,'(A)') 'DFT Functional:'
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write(iunit,'(A)') 'none'
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write(iunit,'(A)') 'Periodicity:'
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write(iunit,'(A)') '0'
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write(iunit,'(A)') 'Spin unrestricted:'
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write(iunit,'(A)') '.false.'
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write(iunit,'(A)') 'nuclear-nuclear repulsion energy (au/atom):'
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write(iunit,*) nuclear_repulsion
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write(iunit,'(A)') 'Number of electrons per primitive cell:'
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write(iunit,*) elec_num
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write(iunit,*) ''
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write(iunit,*) 'GEOMETRY'
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write(iunit,'(A)') '--------'
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write(iunit,'(A)') 'Number of atoms:'
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write(iunit,*) nucl_num
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write(iunit,'(A)') 'Atomic positions (au):'
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integer :: i
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do i=1,nucl_num
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write(iunit,'(3(1PE20.13))') nucl_coord(i,1:3)
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enddo
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write(iunit,'(A)') 'Atomic numbers for each atom:'
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! Add 200 if pseudopotential
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allocate(itmp(nucl_num))
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do i=1,nucl_num
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itmp(i) = int(nucl_charge(i))
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enddo
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write(iunit,'(8(I10))') itmp(1:nucl_num)
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deallocate(itmp)
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write(iunit,'(A)') 'Valence charges for each atom:'
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write(iunit,'(4(1PE20.13))') nucl_charge(1:nucl_num)
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write(iunit,'(A)') ''
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write(iunit,'(A)') 'BASIS SET'
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write(iunit,'(A)') '---------'
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write(iunit,'(A)') 'Number of Gaussian centres'
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write(iunit,*) nucl_num
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write(iunit,'(A)') 'Number of shells per primitive cell'
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integer :: icount
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icount = 0
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do i=1,ao_num
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if (ao_l(i) == ao_power(i,1)) then
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icount += 1
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endif
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enddo
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write(iunit,*) icount
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write(iunit,'(A)') 'Number of basis functions (''AO'') per primitive cell'
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icount = 0
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do i=1,ao_num
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if (ao_l(i) == ao_power(i,1)) then
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icount += 2*ao_l(i)+1
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endif
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enddo
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write(iunit,*) icount
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write(iunit,'(A)') 'Number of Gaussian primitives per primitive cell'
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allocate(itmp(ao_num))
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integer :: l
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l=0
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do i=1,ao_num
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if (ao_l(i) == ao_power(i,1)) then
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l += 1
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itmp(l) = ao_prim_num(i)
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endif
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enddo
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write(iunit,'(8(I10))') sum(itmp(1:l))
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write(iunit,'(A)') 'Highest shell angular momentum (s/p/d/f... 1/2/3/4...)'
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write(iunit,*) maxval(ao_l(1:ao_num))+1
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write(iunit,'(A)') 'Code for shell types (s/sp/p/d/f... 1/2/3/4/5...)'
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l=0
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do i=1,ao_num
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if (ao_l(i) == ao_power(i,1)) then
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l += 1
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if (ao_l(i) > 0) then
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itmp(l) = ao_l(i)+2
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else
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itmp(l) = ao_l(i)+1
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endif
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endif
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enddo
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write(iunit,'(8(I10))') itmp(1:l)
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write(iunit,'(A)') 'Number of primitive Gaussians in each shell'
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l=0
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do i=1,ao_num
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if (ao_l(i) == ao_power(i,1)) then
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l += 1
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itmp(l) = ao_prim_num(i)
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endif
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enddo
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write(iunit,'(8(I10))') itmp(1:l)
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deallocate(itmp)
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write(iunit,'(A)') 'Sequence number of first shell on each centre'
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allocate(itmp(nucl_num))
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l=0
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icount = 1
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itmp(icount) = 1
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do i=1,ao_num
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if (ao_l(i) == ao_power(i,1)) then
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l = l+1
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if (ao_nucl(i) == icount) then
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continue
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else if (ao_nucl(i) == icount+1) then
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icount += 1
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itmp(icount) = l
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else
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print *, 'Problem in order of centers of basis functions'
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stop 1
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endif
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endif
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enddo
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! Check
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if (icount /= nucl_num) then
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print *, 'Error :'
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print *, ' icount :', icount
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print *, ' nucl_num:', nucl_num
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stop 2
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endif
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write(iunit,'(8(I10))') itmp(1:nucl_num)
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deallocate(itmp)
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write(iunit,'(A)') 'Exponents of Gaussian primitives'
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allocate(rtmp(ao_num))
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l=0
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do i=1,ao_num
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if (ao_l(i) == ao_power(i,1)) then
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do j=1,ao_prim_num(i)
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l+=1
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rtmp(l) = ao_expo(i,ao_prim_num(i)-j+1)
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enddo
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endif
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enddo
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write(iunit,'(4(1PE20.13))') rtmp(1:l)
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write(iunit,'(A)') 'Normalized contraction coefficients'
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l=0
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integer :: j
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do i=1,ao_num
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if (ao_l(i) == ao_power(i,1)) then
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do j=1,ao_prim_num(i)
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l+=1
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rtmp(l) = ao_coef(i,ao_prim_num(i)-j+1)
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enddo
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endif
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enddo
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write(iunit,'(4(1PE20.13))') rtmp(1:l)
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deallocate(rtmp)
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write(iunit,'(A)') 'Position of each shell (au)'
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l=0
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do i=1,ao_num
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if (ao_l(i) == ao_power(i,1)) then
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write(iunit,'(3(1PE20.13))') nucl_coord( ao_nucl(i), 1:3 )
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endif
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enddo
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write(iunit,'(A)')
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close(iunit)
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end
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program prog_save_casino
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call save_casino
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end
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