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routines to get d1/d2/d0 work in the multi dets case for Be
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@ -40,13 +40,11 @@ subroutine get_d0_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
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if(bannedOrb(p2,2)) cycle
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if(bannedOrb(p2,2)) cycle
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if(banned(p1, p2, bant)) cycle ! rentable?
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if(banned(p1, p2, bant)) cycle ! rentable?
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if(p1 == h1 .or. p2 == h2) then
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if(p1 == h1 .or. p2 == h2) then
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! print*,'in hij 1'
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call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
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call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
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! call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this
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! call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this
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! call i_h_j_complex(det, gen, N_int, hij)
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! call i_h_j_complex(det, gen, N_int, hij)
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call htilde_mu_mat_opt_bi_ortho_no_3e(det,gen,N_int, hij)
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call htilde_mu_mat_opt_bi_ortho_no_3e(det,gen,N_int, hij)
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else
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else
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! print*,'in chelou 1 !!!!!!!!!!!!!!!!!!!!!!!'
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phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
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phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
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hij = hij_cache1(p2) * phase
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hij = hij_cache1(p2) * phase
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end if
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end if
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@ -61,13 +59,11 @@ subroutine get_d0_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
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if(bannedOrb(p2,2)) cycle
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if(bannedOrb(p2,2)) cycle
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if(banned(p1, p2, bant)) cycle ! rentable?
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if(banned(p1, p2, bant)) cycle ! rentable?
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if(p1 == h1 .or. p2 == h2) then
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if(p1 == h1 .or. p2 == h2) then
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! print*,'in hji 1'
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call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
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call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
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! call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this
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! call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this
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! call i_h_j_complex(det, gen, N_int, hij)
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! call i_h_j_complex(det, gen, N_int, hij)
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call htilde_mu_mat_opt_bi_ortho_no_3e(gen,det,N_int, hji)
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call htilde_mu_mat_opt_bi_ortho_no_3e(gen,det,N_int, hji)
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else
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else
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! print*,'in chelou 1 ji !!!!!!!!!!!!!!!!!!!!!!!'
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phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
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phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
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hji = hji_cache1(p2) * phase
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hji = hji_cache1(p2) * phase
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end if
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end if
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@ -97,18 +93,16 @@ subroutine get_d0_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
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if(bannedOrb(putj, sp)) cycle
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if(bannedOrb(putj, sp)) cycle
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if(banned(puti, putj, bant)) cycle ! rentable?
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if(banned(puti, putj, bant)) cycle ! rentable?
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if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
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if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
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! print*,'in hij 2'
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call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
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call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
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!call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this
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!call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this
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! call i_h_j_complex(det, gen, N_int, hij)
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! call i_h_j_complex(det, gen, N_int, hij)
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call htilde_mu_mat_opt_bi_ortho_no_3e(det,gen,N_int, hij)
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call htilde_mu_mat_opt_bi_ortho_no_3e(det,gen,N_int, hij)
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if (hij == (0.d0,0.d0)) cycle
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if (hij == 0.d0) cycle
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else
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else
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! print*,'in chelou 2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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! hij = (mo_two_e_integral_complex(p1, p2, puti, putj) - mo_two_e_integral_complex(p2, p1, puti, putj))
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! hij = (mo_two_e_integral_complex(p1, p2, puti, putj) - mo_two_e_integral_complex(p2, p1, puti, putj))
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! hij = (mo_bi_ortho_tc_two_e(p1, p2, puti, putj) - mo_bi_ortho_tc_two_e(p2, p1, puti, putj))
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! hij = (mo_bi_ortho_tc_two_e(p1, p2, puti, putj) - mo_bi_ortho_tc_two_e(p2, p1, puti, putj))
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hij = (mo_bi_ortho_tc_two_e(puti, putj, p1, p2) - mo_bi_ortho_tc_two_e(puti, putj, p2, p1))
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hij = (mo_bi_ortho_tc_two_e(puti, putj, p1, p2) - mo_bi_ortho_tc_two_e(puti, putj, p2, p1))
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if (hij == (0.d0,0.d0)) cycle
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if (hij == 0.d0) cycle
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hij = (hij) * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
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hij = (hij) * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
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end if
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end if
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!DIR$ LOOP COUNT AVG(4)
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!DIR$ LOOP COUNT AVG(4)
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@ -122,14 +116,12 @@ subroutine get_d0_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
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if(bannedOrb(putj, sp)) cycle
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if(bannedOrb(putj, sp)) cycle
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if(banned(puti, putj, bant)) cycle ! rentable?
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if(banned(puti, putj, bant)) cycle ! rentable?
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if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
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if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
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! print*,'in hji 2'
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call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
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! call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
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call htilde_mu_mat_opt_bi_ortho_no_3e(gen,det,N_int, hji)
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call htilde_mu_mat_opt_bi_ortho_no_3e(gen,det,N_int, hji)
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if (hji == (0.d0,0.d0)) cycle
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if (hji == 0.d0) cycle
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else
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else
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! print*,'in chelou 2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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hji = (mo_bi_ortho_tc_two_e( p1, p2, puti, putj) - mo_bi_ortho_tc_two_e( p2, p1, puti, putj))
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hji = (mo_bi_ortho_tc_two_e( p1, p2, puti, putj) - mo_bi_ortho_tc_two_e( p2, p1, puti, putj))
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if (hji == (0.d0,0.d0)) cycle
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if (hji == 0.d0) cycle
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hji = (hji) * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
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hji = (hji) * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
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end if
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end if
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!DIR$ LOOP COUNT AVG(4)
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!DIR$ LOOP COUNT AVG(4)
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@ -94,26 +94,8 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
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i2 = turn3(2,i)
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i2 = turn3(2,i)
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p1 = p(i1, ma)
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p1 = p(i1, ma)
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p2 = p(i2, ma)
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p2 = p(i2, ma)
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! |G> = |psi_{gen,i}>
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! |G'> = a_{x1} a_{x2} |G>
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! |alpha> = a_{puti}^{\dagger} a_{putj}^{\dagger} |G'>
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! |alpha> = t_{x1,x2}^{puti,putj} |G>
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! hji = <psi_{selectors,i}|H|alpha>
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! |alpha> = t_{p1,p2}^{h1,h2}|psi_{selectors,i}>
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!todo: <i|H|j> = (<h1,h2|p1,p2> - <h1,h2|p2,p1>) * phase
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! <psi|H|j> += dconjg(c_i) * <i|H|j>
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! <j|H|i> = (<p1,p2|h1,h2> - <p2,p1|h1,h2>) * phase
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! <j|H|psi> += <j|H|i> * c_i
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! hji = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p2, p1, h1, h2)
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!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
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! take the transpose of what's written above because later use the complex conjugate
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hji = mo_bi_ortho_tc_two_e(p1, p2,h1, h2) - mo_bi_ortho_tc_two_e( p2, p1, h1, h2)
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hji = mo_bi_ortho_tc_two_e(p1, p2,h1, h2) - mo_bi_ortho_tc_two_e( p2, p1, h1, h2)
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if (hji == 0.d0) cycle
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if (hji == 0.d0) cycle
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! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
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! hji = dconjg(hji) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
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hji = hji * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
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hji = hji * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
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if(ma == 1) then ! if particle spins are (alpha,alpha,alpha,beta), then puti is beta and putj is alpha
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if(ma == 1) then ! if particle spins are (alpha,alpha,alpha,beta), then puti is beta and putj is alpha
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@ -138,10 +120,8 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
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p2 = p(turn2(j), 2)
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p2 = p(turn2(j), 2)
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do i = 1,2
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do i = 1,2
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puti = p(i, 1)
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puti = p(i, 1)
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if(banned(puti,putj,bant) .or. bannedOrb(puti,1)) cycle
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if(banned(puti,putj,bant) .or. bannedOrb(puti,1)) cycle
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p1 = p(turn2(i), 1)
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p1 = p(turn2(i), 1)
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! hij = <psi_{selectors,i}|H|alpha>
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! hij = <psi_{selectors,i}|H|alpha>
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! hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2)
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! hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2)
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!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
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!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
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@ -302,7 +282,7 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
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!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
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!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
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! take the transpose of what's written above because later use the complex conjugate
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! take the transpose of what's written above because later use the complex conjugate
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hij = (mo_bi_ortho_tc_two_e(h1, h2,p1, p2) - mo_bi_ortho_tc_two_e(h1, h2, p2,p1))
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hij = (mo_bi_ortho_tc_two_e(h1, h2,p1, p2) - mo_bi_ortho_tc_two_e(h1, h2, p2,p1))
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if (hij /= (0.d0,0.d0)) then
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if (hij /= 0.d0) then
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! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
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! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
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! hij = dconjg(hij) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int)
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! hij = dconjg(hij) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int)
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hij = hij * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int)
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hij = hij * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int)
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@ -312,10 +292,8 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
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enddo
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enddo
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end if
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end if
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!! <phi|H|alpha>
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!! <phi|H|alpha>
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hji = (mo_bi_ortho_tc_two_e(h1, h2,p1, p2) - mo_bi_ortho_tc_two_e(h1, h2, p2,p1))
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hji = (mo_bi_ortho_tc_two_e(p1, p2,h1, h2) - mo_bi_ortho_tc_two_e( p2,p1, h1, h2))
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if (hji /= (0.d0,0.d0)) then
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if (hji /= 0.d0) then
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! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
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! hji = dconjg(hji) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int)
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hji = hji * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int)
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hji = hji * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int)
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!DIR$ LOOP COUNT AVG(4)
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!DIR$ LOOP COUNT AVG(4)
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do k=1,N_states
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do k=1,N_states
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