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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable

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Anthony Scemama 2025-03-21 23:14:03 +01:00
commit 06c788cf9c
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58
plugins/local/extra_basis_int/test_extra_basis.irp.f Normal file
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program test_extra_basis
implicit none
integer :: i, j, k, l
double precision :: ao_two_e_integral_mixed_direct
print*,'System B nuclei information'
do i = 1, extra_nucl_num
print*,'charge',extra_nucl_charge(i)
print*,'position'
print*,extra_nucl_coord_transp(1:3,i)
enddo
print*,'System A nuclei information'
do i = 1, nucl_num
print*,'charge',nucl_charge(i)
print*,'position'
print*,nucl_coord_transp(1:3,i)
enddo
print*,'vne from B on the basis functions of A'
do i = 1, ao_num
do j = 1, ao_num
print*,j,i,pot_vne_extra_basis(j,i)
enddo
enddo
print*,'vne from A on the basis functions of B'
do i = 1, ao_extra_num
do j = 1, ao_extra_num
print*,j,i,pot_vne_A_extra_basis(j,i)
enddo
enddo
print*,'Density matrix from system A'
do i = 1, ao_num
do j = 1, ao_num
print*,j,i,one_e_dm_ao(j,i)
enddo
enddo
print*,'Density matrix from system B'
output=trim(ezfio_filename)//'.one_e_dm_b'
i_unit_output = getUnitAndOpen(output,'w')
do i = 1, ao_extra_num
do j = 1, ao_extra_num
write(i_unit_output,'(2(I3,X),F16.10)')j,i,ao_extra_one_e_dm(j,i,1)
enddo
enddo
print*,'Two electron integrals between A and B'
character*(128) :: output
integer :: i_unit_output,getUnitAndOpen
output=trim(ezfio_filename)//'.two_e_ints'
i_unit_output = getUnitAndOpen(output,'w')
do i = 1, ao_num
do j = 1, ao_num
do k = 1, ao_extra_num
do l = 1, ao_extra_num
write(i_unit_output,'(4(I3,X),F16.10)')i,j,k,l,ao_two_e_integral_mixed_direct(i, j, k, l)
enddo
enddo
enddo
enddo
end