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68 lines
1.7 KiB
Fortran
68 lines
1.7 KiB
Fortran
program test_extra_basis
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implicit none
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integer :: i, j, k, l
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double precision :: ao_two_e_integral_mixed_direct
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print*,'System B nuclei information'
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do i = 1, extra_nucl_num
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print*,'charge',extra_nucl_charge(i)
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print*,'position'
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print*,extra_nucl_coord_transp(1:3,i)
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enddo
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print*,'System A nuclei information'
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do i = 1, nucl_num
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print*,'charge',nucl_charge(i)
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print*,'position'
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print*,nucl_coord_transp(1:3,i)
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enddo
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print*,'vne from B on the basis functions of A'
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do i = 1, ao_num
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do j = 1, ao_num
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print*,j,i,pot_vne_extra_basis(j,i)
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enddo
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enddo
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print*,'vne from A on the basis functions of B'
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do i = 1, ao_extra_num
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do j = 1, ao_extra_num
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print*,j,i,pot_vne_A_extra_basis(j,i)
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enddo
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enddo
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print*,'Density matrix from system A in the AO basis'
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do i = 1, ao_num
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! do j = 1, ao_num
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write(*,'(100(F16.10,X))')one_e_dm_ao(:,i)
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! enddo
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enddo
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print*,'Density matrix from system A in the MO basis'
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do i = 1, mo_num
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! do j = 1, mo_num
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write(*,'(100(F16.10,X))')one_e_dm_mo(:,i)
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! enddo
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enddo
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print*,'Density matrix from system B'
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output=trim(ezfio_filename)//'.one_e_dm_b'
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i_unit_output = getUnitAndOpen(output,'w')
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do i = 1, ao_extra_num
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do j = 1, ao_extra_num
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write(i_unit_output,'(2(I3,X),F16.10)')j,i,ao_extra_one_e_dm(j,i,1)
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enddo
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enddo
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print*,'Two electron integrals between A and B'
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character*(128) :: output
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integer :: i_unit_output,getUnitAndOpen
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output=trim(ezfio_filename)//'.two_e_ints'
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i_unit_output = getUnitAndOpen(output,'w')
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do i = 1, ao_num
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do j = 1, ao_num
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do k = 1, ao_extra_num
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do l = 1, ao_extra_num
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write(i_unit_output,'(4(I3,X),F16.10)')i,j,k,l,ao_two_e_integral_mixed_direct(i, j, k, l)
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enddo
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enddo
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enddo
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enddo
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end
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