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testing get_d1
This commit is contained in:
Kevin Gasperich
parent
882dd0f2b1
commit
735e4d591b
@ -2533,6 +2533,7 @@ subroutine get_d1_complex(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp
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complex*16 :: hij, tmp_row(N_states, mo_num), tmp_row2(N_states, mo_num)
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complex*16 :: tmp_row_kpts(N_states, mo_num), tmp_row2_kpts(N_states, mo_num)
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complex*16 :: tmp_row_kpts2(N_states, mo_num_per_kpt), tmp_row2_kpts2(N_states,mo_num_per_kpt)
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complex*16 :: tmp_mat1(N_states,mo_num,mo_num), tmp_mat2(N_states,mo_num,mo_num)
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PROVIDE mo_integrals_map N_int
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allocate (lbanned(mo_num, 2))
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@ -2821,9 +2822,23 @@ subroutine get_d1_complex(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp
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puti = p(i, ma)
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p1 = p(turn3(1,i), ma)
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p2 = p(turn3(2,i), ma)
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kputi = (puti-1)/mo_num_per_kpt + 1
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khfix = (hfix-1)/mo_num_per_kpt + 1
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kp1 = (p1-1)/mo_num_per_kpt + 1
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kp2 = (p2-1)/mo_num_per_kpt + 1
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iputi = mod(puti-1,mo_num_per_kpt) + 1
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ihfix = mod(hfix-1,mo_num_per_kpt) + 1
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ip1 = mod(p1-1, mo_num_per_kpt) + 1
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ip2 = mod(p2-1, mo_num_per_kpt) + 1
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call get_mo_two_e_integrals_complex(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
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call get_mo_two_e_integrals_complex(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
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call get_mo_two_e_integrals_kpts(hfix,ihfix,khfix,p1,ip1,kp1,p2,ip2,kp2,mo_num_per_kpt,hij_cache2(1,1),mo_integrals_map,mo_integrals_map_2)
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call get_mo_two_e_integrals_kpts(hfix,ihfix,khfix,p2,ip2,kp2,p1,ip1,kp1,mo_num_per_kpt,hij_cache2(1,2),mo_integrals_map,mo_integrals_map_2)
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tmp_row = (0.d0,0.d0)
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!tmp_row_kpts = (0.d0,0.d0)
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tmp_row_kpts2 = (0.d0,0.d0)
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!===================
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!begin ref
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do putj=1,hfix-1
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if(banned(putj,puti,1)) cycle
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if(lbanned(putj,ma)) cycle
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@ -2842,7 +2857,89 @@ subroutine get_d1_complex(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp
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tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
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endif
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end do
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!end ref
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!=================
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!begin kpts
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kputj = kconserv(kp1,kp2,khfix)
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putj0 = (kputj-1)*mo_num_per_kpt
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do putj = putj0+1,hfix-1
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iputj = putj - putj0
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if(banned(putj,puti,1)) cycle
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if(lbanned(putj,ma)) cycle
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hij = hij_cache2(iputj,1) - hij_cache2(iputj,2)
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if (hij /= (0.d0,0.d0)) then
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hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
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!tmp_row_kpts(:,putj) = tmp_row_kpts(:,putj) + hij * coefs(:)
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tmp_row_kpts2(:,iputj) = tmp_row_kpts2(:,iputj) + hij * coefs(:)
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endif
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end do
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do putj=hfix+1,putj0+mo_num_per_kpt
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iputj = putj - putj0
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if(banned(putj,puti,1)) cycle
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if(lbanned(putj,ma)) cycle
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hij = hij_cache2(iputj,2) - hij_cache2(iputj,1)
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if (hij /= (0.d0,0.d0)) then
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hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
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!tmp_row_kpts(:,putj) = tmp_row_kpts(:,putj) + hij * coefs(:)
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tmp_row_kpts2(:,iputj) = tmp_row_kpts2(:,iputj) + hij * coefs(:)
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endif
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end do
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!end kpts
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!do ii0=1,mo_num
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! if (cdabs(tmp_row_kpts(1,ii0)-tmp_row(1,ii0)).gt.1.d-12) then
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! print'((A),4(I5),2(2(E25.15),2X))','WarNInG 1a, ',ii0,hfix,pfix,p2,tmp_row_kpts(1,ii0),tmp_row(1,ii0)
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!! else if ((cdabs(tmp_row_kpts(1,ii0))+cdabs(tmp_row(1,ii0))).gt.1.d-12) then
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!! print'((A),4(I5),2(2(E25.15),2X))','WarNInG 1b, ',ii0,hfix,pfix,p2,tmp_row_kpts(1,ii0),tmp_row(1,ii0)
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! endif
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!enddo
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!=================
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tmp_mat1 = (0.d0,0.d0)
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tmp_mat2 = (0.d0,0.d0)
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tmp_mat1(:, :puti-1, puti) = tmp_mat1(:, :puti-1, puti) + tmp_row(:,:puti-1)
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do l=puti,mo_num
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!DIR$ LOOP COUNT AVG(4)
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do k=1,N_states
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tmp_mat1(k, puti, l) = tmp_mat1(k, puti,l) + tmp_row(k,l)
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enddo
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enddo
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!=================
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if (kputj.lt.kputi) then
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tmp_mat2(1:N_states,putj0+1:putj0+mo_num_per_kpt,puti) = &
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tmp_mat2(1:N_states,putj0+1:putj0+mo_num_per_kpt,puti) + &
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tmp_row_kpts2(1:N_states,1:mo_num_per_kpt)
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else if (kputj.gt.kputi) then
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do l=1,mo_num_per_kpt
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!DIR$ LOOP COUNT AVG(4)
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do k=1,N_states
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tmp_mat2(k, puti, l+putj0) = tmp_mat2(k, puti,l+putj0) + tmp_row_kpts2(k,l)
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enddo
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enddo
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else !kputj == kputi
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tmp_mat2(1:N_states,putj0+1:puti-1,puti) = &
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tmp_mat2(1:N_states,putj0+1:puti-1,puti) + &
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tmp_row_kpts2(1:N_states,1:iputi-1)
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do l=iputi,mo_num_per_kpt
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!DIR$ LOOP COUNT AVG(4)
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do k=1,N_states
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tmp_mat2(k, puti, l+putj0) = tmp_mat2(k, puti,l+putj0) + tmp_row_kpts2(k,l)
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enddo
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enddo
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endif
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!=================
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do k=1,N_states
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do l=1,mo_num
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do ii0=1,mo_num
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if (cdabs(tmp_mat2(k,l,ii0)-tmp_mat1(k,l,ii0)).gt.1.d-12) then
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print'((A),6(I5),2(2(E25.15),2X))','WarNInG 3a, ',k,l,ii0,hfix,p1,p2,tmp_mat2(k,l,ii0),tmp_mat1(k,l,ii0)
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! else if ((cdabs(tmp_row_kpts(1,ii0))+cdabs(tmp_row(1,ii0))).gt.1.d-12) then
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! print'((A),4(I5),2(2(E25.15),2X))','WarNInG 1b, ',ii0,hfix,pfix,p2,tmp_row_kpts(1,ii0),tmp_row(1,ii0)
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endif
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enddo
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enddo
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enddo
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!=================
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mat(:, :puti-1, puti) = mat(:, :puti-1, puti) + tmp_row(:,:puti-1)
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do l=puti,mo_num
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!DIR$ LOOP COUNT AVG(4)
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@ -2850,16 +2947,54 @@ subroutine get_d1_complex(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp
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mat(k, puti, l) = mat(k, puti,l) + tmp_row(k,l)
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enddo
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enddo
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!!=================
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!!todo: check for iputi=1,2
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!if (kputj.lt.kputi) then
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! mat(1:N_states,putj0+1:putj0+mo_num_per_kpt,puti) = &
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! mat(1:N_states,putj0+1:putj0+mo_num_per_kpt,puti) + &
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! tmp_row_kpts2(1:N_states,1:mo_num_per_kpt)
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!else if (kputj.gt.kputi) then
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! do l=1,mo_num_per_kpt
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! !DIR$ LOOP COUNT AVG(4)
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! do k=1,N_states
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! mat(k, puti, l+putj0) = mat(k, puti,l+putj0) + tmp_row_kpts2(k,l)
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! enddo
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! enddo
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!else !kputj == kputi
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! mat(1:N_states,putj0+1:puti-1,puti) = &
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! mat(1:N_states,putj0+1:puti-1,puti) + &
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! tmp_row_kpts2(1:N_states,1:iputi-1)
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! do l=iputi,mo_num_per_kpt
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! !DIR$ LOOP COUNT AVG(4)
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! do k=1,N_states
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! mat(k, puti, l+putj0) = mat(k, puti,l+putj0) + tmp_row_kpts2(k,l)
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! enddo
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! enddo
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!endif
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end do
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else
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hfix = h(1,mi)
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pfix = p(1,mi)
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p1 = p(1,ma)
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p2 = p(2,ma)
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kpfix = (pfix-1)/mo_num_per_kpt + 1
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khfix = (hfix-1)/mo_num_per_kpt + 1
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kp1 = (p1-1)/mo_num_per_kpt + 1
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kp2 = (p2-1)/mo_num_per_kpt + 1
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ipfix = mod(pfix-1,mo_num_per_kpt) + 1
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ihfix = mod(hfix-1,mo_num_per_kpt) + 1
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ip1 = mod(p1-1, mo_num_per_kpt) + 1
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ip2 = mod(p2-1, mo_num_per_kpt) + 1
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tmp_row = (0.d0,0.d0)
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tmp_row2 = (0.d0,0.d0)
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!tmp_row_kpts = (0.d0,0.d0)
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!tmp_row2_kpts = (0.d0,0.d0)
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call get_mo_two_e_integrals_complex(hfix,p1,pfix,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
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call get_mo_two_e_integrals_complex(hfix,p2,pfix,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
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!call get_mo_two_e_integrals_kpts(hfix,ihfix,khfix,p1,ip1,kp1,pfix,ipfix,kpfix,mo_num_per_kpt,hij_cache2(1,1),mo_integrals_map,mo_integrals_map_2)
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!call get_mo_two_e_integrals_kpts(hfix,ihfix,khfix,p2,ip2,kp2,pfix,ipfix,kpfix,mo_num_per_kpt,hij_cache2(1,2),mo_integrals_map,mo_integrals_map_2)
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!===============
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!begin ref
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putj = p2
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do puti=1,mo_num
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if(lbanned(puti,ma)) cycle
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@ -2886,6 +3021,61 @@ subroutine get_d1_complex(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp
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endif
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end if
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end do
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!end ref
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!===============
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!begin kpts
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!todo: combine if kp1==kp2
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! putj = p2
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! kputi1 = kconserv(kp1,kpfix,khfix)
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! puti01 = (kputi1-1)*mo_num_per_kpt
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! do iputi=1,mo_num_per_kpt
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! puti = puti01 + iputi
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! if(lbanned(puti,ma)) cycle
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! if(.not. banned(puti,putj,1)) then
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! hij = hij_cache2(iputi,1)
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! if (hij /= (0.d0,0.d0)) then
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! hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
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! !DIR$ LOOP COUNT AVG(4)
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! do k=1,N_states
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! tmp_row_kpts(k,puti) = tmp_row_kpts(k,puti) + hij * coefs(k)
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! enddo
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! endif
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! end if
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! enddo
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! putj = p1
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! kputi2 = kconserv(kp2,kpfix,khfix)
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! puti02 = (kputi2-1)*mo_num_per_kpt
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! do iputi=1,mo_num_per_kpt
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! puti = puti02 + iputi
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! if(lbanned(puti,ma)) cycle
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! if(.not. banned(puti,putj,1)) then
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! hij = hij_cache2(iputi,2)
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! if (hij /= (0.d0,0.d0)) then
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! hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
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! do k=1,N_states
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! tmp_row2_kpts(k,puti) = tmp_row2_kpts(k,puti) + hij * coefs(k)
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! enddo
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! endif
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! end if
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! end do
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! !end kpts
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! !===============
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! !test printing
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! !print'((A),5(I5))','kpt info1: ',kconserv(kpfix,kp2,khfix),khfix,kpfix,kp2,kputi2
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! !print'((A),5(I5))','kpt info2: ',kconserv(kpfix,kp1,khfix),khfix,kpfix,kp1,kputi1
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! do ii0=1,mo_num
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! if (cdabs(tmp_row_kpts(1,ii0)-tmp_row(1,ii0)).gt.1.d-12) then
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! print'((A),4(I5),2(2(E25.15),2X))','WarNInG 1a, ',ii0,hfix,p1,pfix,tmp_row_kpts(1,ii0),tmp_row(1,ii0)
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! ! else if ((cdabs(tmp_row_kpts(1,ii0))+cdabs(tmp_row(1,ii0))).gt.1.d-12) then
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! ! print'((A),4(I5),2(2(E25.15),2X))','WarNInG 1b, ',ii0,hfix,pfix,p2,tmp_row_kpts(1,ii0),tmp_row(1,ii0)
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! endif
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! if (cdabs(tmp_row2_kpts(1,ii0)-tmp_row2(1,ii0)).gt.1.d-12) then
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! print'((A),4(I5),2(2(E25.15),2X))','WarNInG 2a, ',ii0,hfix,p2,pfix,tmp_row2_kpts(1,ii0),tmp_row2(1,ii0)
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! ! else if ((cdabs(tmp_row2_kpts(1,ii0))+cdabs(tmp_row2(1,ii0))).gt.1.d-12) then
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! ! print'((A),4(I5),2(2(E25.15),2X))','WarNInG 2b, ',ii0,hfix,pfix,p1,tmp_row2_kpts(1,ii0),tmp_row2(1,ii0)
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! endif
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! enddo
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!===================
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mat(:,:p2-1,p2) = mat(:,:p2-1,p2) + tmp_row(:,:p2-1)
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do l=p2,mo_num
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!DIR$ LOOP COUNT AVG(4)
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