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tc two rdm works for O CISD in biorthonormal basis
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@ -35,6 +35,10 @@ subroutine test
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do p2 = 1, mo_num
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do p2 = 1, mo_num
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integral = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
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integral = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
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rdm = tc_two_rdm(p1,h1,p2,h2)
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rdm = tc_two_rdm(p1,h1,p2,h2)
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! if(dabs(rdm).gt.1.d-10)then
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! print*,h1,p1,h2,p2
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! print*,rdm,integral,rdm*integral
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! endif
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accu += integral * rdm
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accu += integral * rdm
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enddo
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enddo
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enddo
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enddo
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@ -42,19 +46,28 @@ subroutine test
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enddo
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enddo
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accu *= 0.5d0
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accu *= 0.5d0
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print*,'accu = ',accu
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print*,'accu = ',accu
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! print*,tc_two_rdm(1,1,1,1),mo_bi_ortho_tc_two_e(1,1,1,1)
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! print*,mo_bi_ortho_tc_two_e(2,15,2,1)
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! print*,mo_bi_ortho_tc_two_e(15,2,2,1)
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! print*,mo_bi_ortho_tc_two_e(2,1,2,15)
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! print*,mo_bi_ortho_tc_two_e(2,1,15,2)
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ref = 0.d0
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ref = 0.d0
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do i = 1, N_det
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do i = 1, N_det
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do j = 1, N_det
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do j = 1, N_det
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! if(i.ne.j)cycle
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! if(i.eq.j)cycle
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call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
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call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
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do istate = 1,N_states
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do istate = 1,N_states
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! print*,'i,j',i,j,psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) * state_average_weight(istate) * htwoe
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! print*,'i,j',i,j
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! print*,psi_l_coef_bi_ortho(i,istate) , psi_r_coef_bi_ortho(j,istate) , htwoe
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! print*,psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) * htwoe
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! if(i.ne.j)then
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! print*,psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) , htwoe
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! print*,psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) , htwoe
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! print*,psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) * htwoe
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! endif
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ref += psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) * state_average_weight(istate) * htwoe
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ref += psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) * state_average_weight(istate) * htwoe
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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print*,' ref = ',ref
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print*,' ref = ',ref
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print*,'delta= ',ref-accu
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end
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end
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@ -30,7 +30,6 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm, (mo_num, mo_num, mo_num, mo_num)]
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if(degree == 2)then
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if(degree == 2)then
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call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm,mo_num,contrib)
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call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm,mo_num,contrib)
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else if(degree==1)then
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else if(degree==1)then
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! cycle
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! occupation of the determinant psi_det(j)
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! occupation of the determinant psi_det(j)
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call bitstring_to_list_ab(psi_det(1,1,j), occ, n_occ_ab, N_int)
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call bitstring_to_list_ab(psi_det(1,1,j), occ, n_occ_ab, N_int)
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@ -48,13 +47,12 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm, (mo_num, mo_num, mo_num, mo_num)]
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m = occ(mm,s2)
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m = occ(mm,s2)
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h2 = m
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h2 = m
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p2 = m
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p2 = m
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if(h2.le.h1)cycle
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call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm,mo_num,contrib)
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call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm,mo_num,contrib)
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enddo
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enddo
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endif
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endif
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else if(degree == 0)then
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else if(degree == 0)then
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! cycle
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contrib = psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(j,1) * state_average_weight(1)
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contrib = psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(j,1) * state_average_weight(1)
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! print*,'contrib',contrib
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do istate = 2, N_states
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do istate = 2, N_states
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contrib += psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) * state_average_weight(istate)
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contrib += psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) * state_average_weight(istate)
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enddo
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enddo
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@ -115,18 +113,12 @@ subroutine update_tc_rdm(h1,p1,h2,p2,s1,s2,array,sze,contrib)
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else ! same spin double excitation
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else ! same spin double excitation
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array(p1,h1,p2,h2) += contrib
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array(p1,h1,p2,h2) += contrib
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! exchange
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! exchange
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! exchanging the holes
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array(p2,h1,p1,h2) -= contrib
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! exchanging the particles
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! exchanging the particles
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array(p2,h1,p1,h2) -= contrib
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! exchanging the
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array(p1,h2,p2,h1) -= contrib
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array(p1,h2,p2,h1) -= contrib
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! permutation for particle symmetry
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! permutation for particle symmetry
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array(p2,h2,p1,h1) += contrib
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array(p2,h2,p1,h1) += contrib
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! exchange
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! exchanging the holes
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array(p1,h2,p2,h1) -= contrib
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! exchanging the particles
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array(p2,h1,p1,h2) -= contrib
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endif
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endif
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end
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end
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