mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-29 15:45:51 +01:00
90 lines
2.4 KiB
Fortran
90 lines
2.4 KiB
Fortran
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subroutine test_average_value(array,value)
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implicit none
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double precision, intent(in) :: array(mo_tot_num_align,mo_tot_num)
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double precision, intent(in) :: value
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double precision :: tmp,hij
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integer :: i,j
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tmp = 0.d0
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do i = 1, N_det
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do j = 1, N_det
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call i_O1_j(array,psi_det(1,1,i),psi_det(1,1,j),N_int,hij)
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tmp+= hij * psi_coef(i,1) * psi_coef(j,1)
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enddo
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enddo
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if(dabs(tmp-value).ge.1.d-8)then
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print*,'subroutine test_average_value'
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print*,'PB WITH AVERAGE VALUE !!!!!!!!!'
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print*,'<psi|O|psi> = ',tmp
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print*,'value = ',value
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stop
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endif
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end
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subroutine test_average_value_alpha_beta(array,value)
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implicit none
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double precision, intent(in) :: array(mo_tot_num_align,mo_tot_num)
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double precision, intent(in) :: value
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double precision :: tmp,hij
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integer :: i,j
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tmp = 0.d0
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do i = 1, N_det
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do j = 1, N_det
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call i_O1_j_alpha_beta(array,psi_det(1,1,i),psi_det(1,1,j),N_int,hij)
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tmp+= hij * psi_coef(i,1) * psi_coef(j,1)
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enddo
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enddo
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print*,'tmp = ',tmp
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print*,'value = ',value
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tmp = 0.d0
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do i = 1, N_det
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call i_O1_psi_alpha_beta(array,psi_det(1,1,i),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,hij)
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tmp+= hij * psi_coef(i,1)
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enddo
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print*,'tmp = ',tmp
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print*,'value = ',value
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if(dabs(tmp-value).ge.1.d-8)then
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print*,'subroutine test_average_value'
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print*,'PB WITH AVERAGE VALUE !!!!!!!!!'
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print*,'<psi|O|psi> = ',tmp
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print*,'value = ',value
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stop
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endif
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end
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subroutine test_dm(tmp_array)
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use bitmasks
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implicit none
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double precision,intent(out) :: tmp_array(mo_tot_num,mo_tot_num)
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double precision :: phase
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integer :: i,j,ispin,k
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integer :: degree
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integer :: exc(0:2,2,2),h1,p1,h2,p2,s1,s2
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integer :: occ_det(N_int*bit_kind_size,2)
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integer :: tmp
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double precision :: accu
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tmp_array = 0.d0
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do i = 1, N_det
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call bitstring_to_list(psi_det(1,1,i), occ_det(1,1), tmp, N_int)
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call bitstring_to_list(psi_det(1,2,i), occ_det(1,2), tmp, N_int)
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do ispin = 1, 2
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do k = 1, elec_num_tab(ispin)
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tmp_array(occ_det(k,ispin),occ_det(k,ispin)) += psi_coef(i,1) * psi_coef(i,1)
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enddo
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enddo
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do j = i+1, N_det
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call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
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if (degree.ne.1)cycle
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call get_excitation(psi_det(1,1,i),psi_det(1,1,j),exc,degree,phase,N_int)
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call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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tmp_array(h1,p1) += phase * psi_coef(i,1) * psi_coef(j,1)
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tmp_array(p1,h1) = tmp_array(h1,p1)
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enddo
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enddo
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end
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