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selection d1 simplification
This commit is contained in:
Kevin Gasperich
parent
8479bed7a5
commit
882dd0f2b1
@ -2520,16 +2520,23 @@ subroutine get_d1_complex(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp
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integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j
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integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j
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integer :: hfix, pfix, h1, h2, p1, p2, ib, k, l
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integer :: hfix, pfix, h1, h2, p1, p2, ib, k, l
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integer :: kp1,ip1, kp2,ip2, khfix,ihfix, kputi,iputi, kputj,iputj, putj0
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integer :: kpfix, ipfix, puti0
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integer :: kputi1,kputi2,puti01,puti02
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integer :: ii0
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integer, parameter :: turn2(2) = (/2,1/)
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integer, parameter :: turn2(2) = (/2,1/)
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integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
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integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
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integer :: bant
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integer :: bant
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complex*16, allocatable :: hij_cache(:,:)
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complex*16, allocatable :: hij_cache(:,:),hij_cache2(:,:)
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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 :: 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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PROVIDE mo_integrals_map N_int
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PROVIDE mo_integrals_map N_int
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allocate (lbanned(mo_num, 2))
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allocate (lbanned(mo_num, 2))
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allocate (hij_cache(mo_num,2))
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allocate (hij_cache(mo_num,2),hij_cache2(mo_num_per_kpt,2))
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lbanned = bannedOrb
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lbanned = bannedOrb
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do i=1, p(0,1)
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do i=1, p(0,1)
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@ -2552,42 +2559,96 @@ subroutine get_d1_complex(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp
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hfix = h(1,ma)
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hfix = h(1,ma)
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p1 = p(1,ma)
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p1 = p(1,ma)
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p2 = p(2,ma)
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p2 = p(2,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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if(.not. bannedOrb(puti, mi)) then
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if(.not. bannedOrb(puti, mi)) then
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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,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_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 = (0.d0,0.d0)
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do putj=1, hfix-1
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tmp_row_kpts2 = (0.d0,0.d0)
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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=1, hfix-1
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! if(lbanned(putj, ma)) cycle
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! if(banned(putj, puti,bant)) cycle
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! hij = hij_cache(putj,1) - hij_cache(putj,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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! !DIR$ LOOP COUNT AVG(4)
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! do k=1,N_states
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! tmp_row(k,putj) = tmp_row(k,putj) + hij * coefs(k)
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! enddo
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! endif
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!end do
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!do putj=hfix+1, mo_num
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! if(lbanned(putj, ma)) cycle
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! if(banned(putj, puti,bant)) cycle
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! hij = hij_cache(putj,2) - hij_cache(putj,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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! !DIR$ LOOP COUNT AVG(4)
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! do k=1,N_states
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! tmp_row(k,putj) = tmp_row(k,putj) + hij * coefs(k)
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! enddo
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! endif
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!end do
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!===========================
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! begin kpts testing
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do putj = putj0+1, hfix-1
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iputj = putj-putj0
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if(lbanned(putj, ma)) cycle
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if(lbanned(putj, ma)) cycle
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if(banned(putj, puti,bant)) cycle
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if(banned(putj, puti,bant)) cycle
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hij = hij_cache(putj,1) - hij_cache(putj,2)
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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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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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hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, 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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tmp_row(k,putj) = tmp_row(k,putj) + hij * coefs(k)
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!tmp_row_kpts(k,putj) = tmp_row_kpts(k,putj) + hij * coefs(k)
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tmp_row_kpts2(k,iputj) = tmp_row_kpts2(k,iputj) + hij * coefs(k)
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enddo
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enddo
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endif
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endif
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end do
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end do
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do putj=hfix+1, mo_num
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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(lbanned(putj, ma)) cycle
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if(lbanned(putj, ma)) cycle
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if(banned(putj, puti,bant)) cycle
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if(banned(putj, puti,bant)) cycle
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hij = hij_cache(putj,2) - hij_cache(putj,1)
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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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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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hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, 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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tmp_row(k,putj) = tmp_row(k,putj) + hij * coefs(k)
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!tmp_row_kpts(k,putj) = tmp_row_kpts(k,putj) + hij * coefs(k)
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tmp_row_kpts2(k,iputj) = tmp_row_kpts2(k,iputj) + hij * coefs(k)
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enddo
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enddo
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endif
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endif
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end do
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end do
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! end kpts testing
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!===========================================================
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!print*,'tmp_row_k,tmp_row'
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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, ',ii0,hfix,p1,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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if(ma == 1) then
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if(ma == 1) then
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mat(1:N_states,1:mo_num,puti) = mat(1:N_states,1:mo_num,puti) + tmp_row(1:N_states,1:mo_num)
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!mat(1:N_states,1:mo_num,puti) = mat(1:N_states,1:mo_num,puti) + tmp_row(1:N_states,1:mo_num)
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mat(1:N_states,putj0+1:putj0+mo_num_per_kpt,puti) = 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
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else
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do l=1,mo_num
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do l=1,mo_num_per_kpt
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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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mat(k,puti,l) = mat(k,puti,l) + tmp_row(k,l)
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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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enddo
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enddo
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end if
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end if
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@ -2595,22 +2656,71 @@ subroutine get_d1_complex(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp
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!MOVE MI
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!MOVE MI
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pfix = p(1,mi)
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pfix = p(1,mi)
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tmp_row = (0.d0,0.d0)
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kpfix = (pfix-1)/mo_num_per_kpt + 1
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tmp_row2 = (0.d0,0.d0)
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ipfix = mod(pfix-1,mo_num_per_kpt) + 1
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call get_mo_two_e_integrals_complex(hfix,pfix,p1,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
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!tmp_row = (0.d0,0.d0)
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call get_mo_two_e_integrals_complex(hfix,pfix,p2,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
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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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tmp_row_kpts2 = (0.d0,0.d0)
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tmp_row2_kpts2 = (0.d0,0.d0)
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!call get_mo_two_e_integrals_complex(hfix,pfix,p1,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,pfix,p2,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,pfix,ipfix,kpfix,p1,ip1,kp1,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,pfix,ipfix,kpfix,p2,ip2,kp2,mo_num_per_kpt,hij_cache2(1,2),mo_integrals_map,mo_integrals_map_2)
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putj = p1
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putj = p1
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do puti=1,mo_num !HOT
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!============
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!begin ref
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!do puti=1,mo_num !HOT
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! if(lbanned(puti,mi)) cycle
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! !p1 fixed
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! putj = p1
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! if(.not. banned(putj,puti,bant)) then
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! hij = hij_cache(puti,2)
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! if (hij /= (0.d0,0.d0)) then
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! hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, 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(k,puti) = tmp_row(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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! !
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! putj = p2
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! ! do puti=1,mo_num !HOT
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! if(.not. banned(putj,puti,bant)) then
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! hij = hij_cache(puti,1)
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! if (hij /= (0.d0,0.d0)) then
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! hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
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! do k=1,N_states
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! tmp_row2(k,puti) = tmp_row2(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 ref
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!===================
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!begin kpts
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if (kp1.eq.kp2) then
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!if (.False.) then
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kputi1 = kconserv(kpfix,kp1,khfix)
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kputi2 = kputi1
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puti01 = (kputi1-1)*mo_num_per_kpt
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puti02 = puti01
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do iputi=1,mo_num_per_kpt !HOT
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puti = puti01 + iputi
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if(lbanned(puti,mi)) cycle
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if(lbanned(puti,mi)) cycle
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!p1 fixed
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!p1 fixed
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putj = p1
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putj = p1
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if(.not. banned(putj,puti,bant)) then
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if(.not. banned(putj,puti,bant)) then
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hij = hij_cache(puti,2)
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hij = hij_cache2(iputi,2)
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if (hij /= (0.d0,0.d0)) then
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if (hij /= (0.d0,0.d0)) then
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hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
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hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, 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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tmp_row(k,puti) = tmp_row(k,puti) + hij * coefs(k)
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tmp_row_kpts2(k,iputi) = tmp_row_kpts2(k,iputi) + hij * coefs(k)
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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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enddo
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endif
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endif
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end if
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end if
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@ -2619,28 +2729,89 @@ subroutine get_d1_complex(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp
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putj = p2
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putj = p2
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! do puti=1,mo_num !HOT
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! do puti=1,mo_num !HOT
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if(.not. banned(putj,puti,bant)) then
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if(.not. banned(putj,puti,bant)) then
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hij = hij_cache(puti,1)
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hij = hij_cache2(iputi,1)
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if (hij /= (0.d0,0.d0)) then
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if (hij /= (0.d0,0.d0)) then
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hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
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hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
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do k=1,N_states
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do k=1,N_states
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tmp_row2(k,puti) = tmp_row2(k,puti) + hij * coefs(k)
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tmp_row2_kpts2(k,iputi) = tmp_row2_kpts2(k,iputi) + hij * coefs(k)
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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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enddo
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endif
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endif
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end if
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end if
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end do
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end do
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else !kp1.ne.kp2
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if(mi == 1) then
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kputi2 = kconserv(kpfix,kp2,khfix)
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mat(:,:,p1) = mat(:,:,p1) + tmp_row(:,:)
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puti02 = (kputi2-1)*mo_num_per_kpt
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mat(:,:,p2) = mat(:,:,p2) + tmp_row2(:,:)
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putj = p1
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else
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do iputi=1,mo_num_per_kpt !HOT
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do l=1,mo_num
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puti = puti02 + iputi
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if(lbanned(puti,mi)) cycle
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!p1 fixed
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if(.not. banned(putj,puti,bant)) 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, ma, mi, hfix, p2, puti, pfix, 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
|
||||||
mat(k,p1,l) = mat(k,p1,l) + tmp_row(k,l)
|
tmp_row_kpts2(k,iputi) = tmp_row_kpts2(k,iputi) + hij * coefs(k)
|
||||||
mat(k,p2,l) = mat(k,p2,l) + tmp_row2(k,l)
|
!tmp_row_kpts(k,puti) = tmp_row_kpts(k,puti) + hij * coefs(k)
|
||||||
|
enddo
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||||||
|
endif
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||||||
|
end if
|
||||||
|
enddo
|
||||||
|
!
|
||||||
|
putj = p2
|
||||||
|
kputi1 = kconserv(kpfix,kp1,khfix)
|
||||||
|
puti01 = (kputi1-1)*mo_num_per_kpt
|
||||||
|
do iputi=1,mo_num_per_kpt !HOT
|
||||||
|
puti = puti01 + iputi
|
||||||
|
if(lbanned(puti,mi)) cycle
|
||||||
|
if(.not. banned(putj,puti,bant)) then
|
||||||
|
hij = hij_cache2(iputi,1)
|
||||||
|
if (hij /= (0.d0,0.d0)) then
|
||||||
|
hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
|
||||||
|
do k=1,N_states
|
||||||
|
tmp_row2_kpts2(k,iputi) = tmp_row2_kpts2(k,iputi) + hij * coefs(k)
|
||||||
|
!tmp_row2_kpts(k,puti) = tmp_row2_kpts(k,puti) + hij * coefs(k)
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
endif
|
||||||
|
!end kpts
|
||||||
|
!===================
|
||||||
|
!test printing
|
||||||
|
!print'((A),5(I5))','kpt info1: ',kconserv(kpfix,kp2,khfix),khfix,kpfix,kp2,kputi2
|
||||||
|
!print'((A),5(I5))','kpt info2: ',kconserv(kpfix,kp1,khfix),khfix,kpfix,kp1,kputi1
|
||||||
|
!do ii0=1,mo_num
|
||||||
|
! if (cdabs(tmp_row_kpts(1,ii0)-tmp_row(1,ii0)).gt.1.d-12) then
|
||||||
|
! print'((A),4(I5),2(2(E25.15),2X))','WarNInG 1a, ',ii0,hfix,pfix,p2,tmp_row_kpts(1,ii0),tmp_row(1,ii0)
|
||||||
|
!! else if ((cdabs(tmp_row_kpts(1,ii0))+cdabs(tmp_row(1,ii0))).gt.1.d-12) then
|
||||||
|
!! print'((A),4(I5),2(2(E25.15),2X))','WarNInG 1b, ',ii0,hfix,pfix,p2,tmp_row_kpts(1,ii0),tmp_row(1,ii0)
|
||||||
|
! endif
|
||||||
|
! if (cdabs(tmp_row2_kpts(1,ii0)-tmp_row2(1,ii0)).gt.1.d-12) then
|
||||||
|
! print'((A),4(I5),2(2(E25.15),2X))','WarNInG 2a, ',ii0,hfix,pfix,p1,tmp_row2_kpts(1,ii0),tmp_row2(1,ii0)
|
||||||
|
!! else if ((cdabs(tmp_row2_kpts(1,ii0))+cdabs(tmp_row2(1,ii0))).gt.1.d-12) then
|
||||||
|
!! print'((A),4(I5),2(2(E25.15),2X))','WarNInG 2b, ',ii0,hfix,pfix,p1,tmp_row2_kpts(1,ii0),tmp_row2(1,ii0)
|
||||||
|
! endif
|
||||||
|
!enddo
|
||||||
|
!===================
|
||||||
|
|
||||||
|
if(mi == 1) then
|
||||||
|
!mat(:,:,p1) = mat(:,:,p1) + tmp_row(:,:)
|
||||||
|
!mat(:,:,p2) = mat(:,:,p2) + tmp_row2(:,:)
|
||||||
|
mat(:,puti02+1:puti02+mo_num_per_kpt,p1) = mat(:,puti02+1:puti02+mo_num_per_kpt,p1) + tmp_row_kpts2(:,:)
|
||||||
|
mat(:,puti01+1:puti01+mo_num_per_kpt,p2) = mat(:,puti01+1:puti01+mo_num_per_kpt,p2) + tmp_row2_kpts2(:,:)
|
||||||
|
else
|
||||||
|
do l=1,mo_num_per_kpt
|
||||||
|
!DIR$ LOOP COUNT AVG(4)
|
||||||
|
do k=1,N_states
|
||||||
|
mat(k,p1,l+puti02) = mat(k,p1,l+puti02) + tmp_row_kpts2(k,l)
|
||||||
|
mat(k,p2,l+puti01) = mat(k,p2,l+puti01) + tmp_row2_kpts2(k,l)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
end if
|
end if
|
||||||
|
!todo: kpts okay up to this point in get_d1_complex
|
||||||
|
|
||||||
else ! sp /= 3
|
else ! sp /= 3
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user