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routines to get d1/d2/d0 work in the multi dets case for Be

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eginer 2023-01-30 17:16:25 +01:00
parent b0d49f6351
commit 0da7756964
2 changed files with 8 additions and 38 deletions
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18
src/cipsi_tc_bi_ortho/get_d0_good.irp.f
View File

@ -40,13 +40,11 @@ subroutine get_d0_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
if(bannedOrb(p2,2)) cycle
if(banned(p1, p2, bant)) cycle ! rentable?
if(p1 == h1 .or. p2 == h2) then
! print*,'in hij 1'
call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
! call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this
! call i_h_j_complex(det, gen, N_int, hij)
call htilde_mu_mat_opt_bi_ortho_no_3e(det,gen,N_int, hij)
else
! print*,'in chelou 1 !!!!!!!!!!!!!!!!!!!!!!!'
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
hij = hij_cache1(p2) * phase
end if
@ -61,13 +59,11 @@ subroutine get_d0_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
if(bannedOrb(p2,2)) cycle
if(banned(p1, p2, bant)) cycle ! rentable?
if(p1 == h1 .or. p2 == h2) then
! print*,'in hji 1'
call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
! call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this
! call i_h_j_complex(det, gen, N_int, hij)
call htilde_mu_mat_opt_bi_ortho_no_3e(gen,det,N_int, hji)
else
! print*,'in chelou 1 ji !!!!!!!!!!!!!!!!!!!!!!!'
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
hji = hji_cache1(p2) * phase
end if
@ -97,18 +93,16 @@ subroutine get_d0_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
if(bannedOrb(putj, sp)) cycle
if(banned(puti, putj, bant)) cycle ! rentable?
if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
! print*,'in hij 2'
call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
!call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this
! call i_h_j_complex(det, gen, N_int, hij)
call htilde_mu_mat_opt_bi_ortho_no_3e(det,gen,N_int, hij)
if (hij == (0.d0,0.d0)) cycle
if (hij == 0.d0) cycle
else
! print*,'in chelou 2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
! hij = (mo_two_e_integral_complex(p1, p2, puti, putj) - mo_two_e_integral_complex(p2, p1, puti, putj))
! hij = (mo_bi_ortho_tc_two_e(p1, p2, puti, putj) - mo_bi_ortho_tc_two_e(p2, p1, puti, putj))
hij = (mo_bi_ortho_tc_two_e(puti, putj, p1, p2) - mo_bi_ortho_tc_two_e(puti, putj, p2, p1))
if (hij == (0.d0,0.d0)) cycle
if (hij == 0.d0) cycle
hij = (hij) * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
end if
!DIR$ LOOP COUNT AVG(4)
@ -122,14 +116,12 @@ subroutine get_d0_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
if(bannedOrb(putj, sp)) cycle
if(banned(puti, putj, bant)) cycle ! rentable?
if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
! print*,'in hji 2'
! call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
call htilde_mu_mat_opt_bi_ortho_no_3e(gen,det,N_int, hji)
if (hji == (0.d0,0.d0)) cycle
if (hji == 0.d0) cycle
else
! print*,'in chelou 2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
hji = (mo_bi_ortho_tc_two_e( p1, p2, puti, putj) - mo_bi_ortho_tc_two_e( p2, p1, puti, putj))
if (hji == (0.d0,0.d0)) cycle
if (hji == 0.d0) cycle
hji = (hji) * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
end if
!DIR$ LOOP COUNT AVG(4)

28
src/cipsi_tc_bi_ortho/get_d2_good.irp.f
View File

@ -94,26 +94,8 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
i2 = turn3(2,i)
p1 = p(i1, ma)
p2 = p(i2, ma)
! |G> = |psi_{gen,i}>
! |G'> = a_{x1} a_{x2} |G>
! |alpha> = a_{puti}^{\dagger} a_{putj}^{\dagger} |G'>
! |alpha> = t_{x1,x2}^{puti,putj} |G>
! hji = <psi_{selectors,i}|H|alpha>
! |alpha> = t_{p1,p2}^{h1,h2}|psi_{selectors,i}>
!todo: <i|H|j> = (<h1,h2|p1,p2> - <h1,h2|p2,p1>) * phase
! <psi|H|j> += dconjg(c_i) * <i|H|j>
! <j|H|i> = (<p1,p2|h1,h2> - <p2,p1|h1,h2>) * phase
! <j|H|psi> += <j|H|i> * c_i
! hji = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p2, p1, h1, h2)
!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
! take the transpose of what's written above because later use the complex conjugate
hji = mo_bi_ortho_tc_two_e(p1, p2,h1, h2) - mo_bi_ortho_tc_two_e( p2, p1, h1, h2)
if (hji == 0.d0) cycle
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
! hji = dconjg(hji) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
hji = hji * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
if(ma == 1) then ! if particle spins are (alpha,alpha,alpha,beta), then puti is beta and putj is alpha
@ -138,10 +120,8 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
p2 = p(turn2(j), 2)
do i = 1,2
puti = p(i, 1)
if(banned(puti,putj,bant) .or. bannedOrb(puti,1)) cycle
p1 = p(turn2(i), 1)
! hij = <psi_{selectors,i}|H|alpha>
! hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2)
!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
@ -302,7 +282,7 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
! take the transpose of what's written above because later use the complex conjugate
hij = (mo_bi_ortho_tc_two_e(h1, h2,p1, p2) - mo_bi_ortho_tc_two_e(h1, h2, p2,p1))
if (hij /= (0.d0,0.d0)) then
if (hij /= 0.d0) then
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
! hij = dconjg(hij) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int)
hij = hij * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int)
@ -312,10 +292,8 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
enddo
end if
!! <phi|H|alpha>
hji = (mo_bi_ortho_tc_two_e(h1, h2,p1, p2) - mo_bi_ortho_tc_two_e(h1, h2, p2,p1))
if (hji /= (0.d0,0.d0)) then
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
! hji = dconjg(hji) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int)
hji = (mo_bi_ortho_tc_two_e(p1, p2,h1, h2) - mo_bi_ortho_tc_two_e( p2,p1, h1, h2))
if (hji /= 0.d0) then
hji = hji * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int)
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states