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separate d1 kpts
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714
src/cipsi/d1_new.irp.f
Normal file
714
src/cipsi/d1_new.irp.f
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subroutine get_d1_kpts_new(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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!todo: indices should be okay for complex?
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use bitmasks
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implicit none
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integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
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integer(bit_kind), intent(in) :: phasemask(N_int,2)
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logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
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integer(bit_kind) :: det(N_int, 2)
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complex*16, intent(in) :: coefs(N_states)
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complex*16, intent(inout) :: mat(N_states, mo_num, mo_num)
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integer, intent(in) :: h(0:2,2), p(0:4,2), sp
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double precision, external :: get_phase_bi
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complex*16, external :: mo_two_e_integral_complex
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logical :: ok
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logical, allocatable :: lbanned(:,:)
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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 :: 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 :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
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integer :: bant
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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 :: 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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allocate (hij_cache(mo_num,2),hij_cache2(mo_num_per_kpt,2))
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lbanned = bannedOrb
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do i=1, p(0,1)
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lbanned(p(i,1), 1) = .true.
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end do
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do i=1, p(0,2)
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lbanned(p(i,2), 2) = .true.
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end do
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ma = 1
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if(p(0,2) >= 2) ma = 2
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mi = turn2(ma)
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bant = 1
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if(sp == 3) then
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!move MA
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if(ma == 2) bant = 2
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puti = p(1,mi)
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hfix = h(1,ma)
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p1 = p(1,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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!==================
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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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!==================
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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_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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!==================
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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(banned(putj, puti,bant)) 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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! !DIR$ LOOP COUNT AVG(4)
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! do k=1,N_states
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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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! 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(lbanned(putj, ma)) cycle
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! if(banned(putj, puti,bant)) 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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! !DIR$ LOOP COUNT AVG(4)
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! do k=1,N_states
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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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! endif
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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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! tmp_mat1 = (0.d0,0.d0)
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! tmp_mat2 = (0.d0,0.d0)
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!===========================================================
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if(ma == 1) then
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!===========================================================
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! tmp_mat1(1:N_states,1:mo_num,puti) = tmp_mat1(1:N_states,1:mo_num,puti) + tmp_row(1:N_states,1:mo_num)
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! tmp_mat2(1:N_states,putj0+1:putj0+mo_num_per_kpt,puti) = 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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! !===========================================================
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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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!===========================================================
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! do l=1,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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! 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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!===========================================================
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do l=1,mo_num
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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) = mat(k,puti,l) + tmp_row(k,l)
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enddo
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enddo
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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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end if
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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 4a, ',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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end if
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!MOVE MI
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pfix = p(1,mi)
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! kpfix = (pfix-1)/mo_num_per_kpt + 1
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! ipfix = mod(pfix-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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! tmp_row_kpts2 = (0.d0,0.d0)
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! tmp_row2_kpts2 = (0.d0,0.d0)
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!===========================================================
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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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!===========================================================
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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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!============
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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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! !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_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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! do k=1,N_states
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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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! 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_cache2(iputi,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_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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! endif
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! end if
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! end do
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! else !kp1.ne.kp2
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! kputi2 = kconserv(kpfix,kp2,khfix)
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! puti02 = (kputi2-1)*mo_num_per_kpt
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! putj = p1
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! do iputi=1,mo_num_per_kpt !HOT
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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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! do k=1,N_states
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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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! 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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! kputi1 = kconserv(kpfix,kp1,khfix)
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! puti01 = (kputi1-1)*mo_num_per_kpt
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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(.not. banned(putj,puti,bant)) 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, ma, mi, hfix, p1, puti, pfix, N_int)
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! do k=1,N_states
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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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! endif
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! end if
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! end do
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! endif
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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
|
||||
! !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
|
||||
! !===================
|
||||
!
|
||||
! tmp_mat1 = (0.d0,0.d0)
|
||||
! tmp_mat2 = (0.d0,0.d0)
|
||||
if(mi == 1) then
|
||||
! !===================
|
||||
! tmp_mat1(:,:,p1) = tmp_mat1(:,:,p1) + tmp_row(:,:)
|
||||
! tmp_mat1(:,:,p2) = tmp_mat1(:,:,p2) + tmp_row2(:,:)
|
||||
! tmp_mat2(:,puti02+1:puti02+mo_num_per_kpt,p1) = tmp_mat2(:,puti02+1:puti02+mo_num_per_kpt,p1) + tmp_row_kpts2(:,:)
|
||||
! tmp_mat2(:,puti01+1:puti01+mo_num_per_kpt,p2) = tmp_mat2(:,puti01+1:puti01+mo_num_per_kpt,p2) + tmp_row2_kpts2(:,:)
|
||||
! !===================
|
||||
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
|
||||
! !DIR$ LOOP COUNT AVG(4)
|
||||
! do k=1,N_states
|
||||
! tmp_mat1(k,p1,l) = tmp_mat1(k,p1,l) + tmp_row(k,l)
|
||||
! tmp_mat1(k,p2,l) = tmp_mat1(k,p2,l) + tmp_row2(k,l)
|
||||
! enddo
|
||||
! enddo
|
||||
! do l=1,mo_num_per_kpt
|
||||
! !DIR$ LOOP COUNT AVG(4)
|
||||
! do k=1,N_states
|
||||
! tmp_mat2(k,p1,l+puti02) = tmp_mat2(k,p1,l+puti02) + tmp_row_kpts2(k,l)
|
||||
! tmp_mat2(k,p2,l+puti01) = tmp_mat2(k,p2,l+puti01) + tmp_row2_kpts2(k,l)
|
||||
! enddo
|
||||
! enddo
|
||||
!===================
|
||||
do l=1,mo_num
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k,p1,l) = mat(k,p1,l) + tmp_row(k,l)
|
||||
mat(k,p2,l) = mat(k,p2,l) + tmp_row2(k,l)
|
||||
enddo
|
||||
enddo
|
||||
! 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
|
||||
end if
|
||||
!===========================================================
|
||||
! do k=1,N_states
|
||||
! do l=1,mo_num
|
||||
! do ii0=1,mo_num
|
||||
! if (cdabs(tmp_mat2(k,l,ii0)-tmp_mat1(k,l,ii0)).gt.1.d-12) then
|
||||
! print'((A),7(I5),2(2(E25.15),2X))','WarNInG 5a, ',k,l,ii0,hfix,pfix,p1,p2,tmp_mat2(k,l,ii0),tmp_mat1(k,l,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
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
!===========================================================
|
||||
!todo: kpts okay up to this point in get_d1_complex
|
||||
|
||||
else ! sp /= 3
|
||||
|
||||
if(p(0,ma) == 3) then
|
||||
do i=1,3
|
||||
hfix = h(1,ma)
|
||||
puti = p(i, ma)
|
||||
p1 = p(turn3(1,i), ma)
|
||||
p2 = p(turn3(2,i), ma)
|
||||
! kputi = (puti-1)/mo_num_per_kpt + 1
|
||||
! khfix = (hfix-1)/mo_num_per_kpt + 1
|
||||
! kp1 = (p1-1)/mo_num_per_kpt + 1
|
||||
! kp2 = (p2-1)/mo_num_per_kpt + 1
|
||||
! iputi = mod(puti-1,mo_num_per_kpt) + 1
|
||||
! ihfix = mod(hfix-1,mo_num_per_kpt) + 1
|
||||
! ip1 = mod(p1-1, mo_num_per_kpt) + 1
|
||||
! ip2 = mod(p2-1, mo_num_per_kpt) + 1
|
||||
call get_mo_two_e_integrals_complex(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
|
||||
call get_mo_two_e_integrals_complex(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
|
||||
! 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)
|
||||
! 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)
|
||||
tmp_row = (0.d0,0.d0)
|
||||
!tmp_row_kpts = (0.d0,0.d0)
|
||||
! tmp_row_kpts2 = (0.d0,0.d0)
|
||||
!===================
|
||||
!begin ref
|
||||
do putj=1,hfix-1
|
||||
if(banned(putj,puti,1)) cycle
|
||||
if(lbanned(putj,ma)) cycle
|
||||
hij = hij_cache(putj,1) - hij_cache(putj,2)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
|
||||
tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
|
||||
endif
|
||||
end do
|
||||
do putj=hfix+1,mo_num
|
||||
if(banned(putj,puti,1)) cycle
|
||||
if(lbanned(putj,ma)) cycle
|
||||
hij = hij_cache(putj,2) - hij_cache(putj,1)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
|
||||
tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
|
||||
endif
|
||||
end do
|
||||
!end ref
|
||||
!=================
|
||||
!begin kpts
|
||||
! kputj = kconserv(kp1,kp2,khfix)
|
||||
! putj0 = (kputj-1)*mo_num_per_kpt
|
||||
! do putj = putj0+1,hfix-1
|
||||
! iputj = putj - putj0
|
||||
! if(banned(putj,puti,1)) cycle
|
||||
! if(lbanned(putj,ma)) cycle
|
||||
! hij = hij_cache2(iputj,1) - hij_cache2(iputj,2)
|
||||
! if (hij /= (0.d0,0.d0)) then
|
||||
! hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
|
||||
! !tmp_row_kpts(:,putj) = tmp_row_kpts(:,putj) + hij * coefs(:)
|
||||
! tmp_row_kpts2(:,iputj) = tmp_row_kpts2(:,iputj) + hij * coefs(:)
|
||||
! endif
|
||||
! end do
|
||||
! do putj=hfix+1,putj0+mo_num_per_kpt
|
||||
! iputj = putj - putj0
|
||||
! if(banned(putj,puti,1)) cycle
|
||||
! if(lbanned(putj,ma)) cycle
|
||||
! hij = hij_cache2(iputj,2) - hij_cache2(iputj,1)
|
||||
! if (hij /= (0.d0,0.d0)) then
|
||||
! hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
|
||||
! !tmp_row_kpts(:,putj) = tmp_row_kpts(:,putj) + hij * coefs(:)
|
||||
! tmp_row_kpts2(:,iputj) = tmp_row_kpts2(:,iputj) + hij * coefs(:)
|
||||
! endif
|
||||
! end do
|
||||
!
|
||||
! !end kpts
|
||||
! !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
|
||||
! !enddo
|
||||
! !=================
|
||||
! tmp_mat1 = (0.d0,0.d0)
|
||||
! tmp_mat2 = (0.d0,0.d0)
|
||||
! tmp_mat1(:, :puti-1, puti) = tmp_mat1(:, :puti-1, puti) + tmp_row(:,:puti-1)
|
||||
! do l=puti,mo_num
|
||||
! !DIR$ LOOP COUNT AVG(4)
|
||||
! do k=1,N_states
|
||||
! tmp_mat1(k, puti, l) = tmp_mat1(k, puti,l) + tmp_row(k,l)
|
||||
! enddo
|
||||
! enddo
|
||||
! !=================
|
||||
! if (kputj.lt.kputi) then
|
||||
! tmp_mat2(1:N_states,putj0+1:putj0+mo_num_per_kpt,puti) = &
|
||||
! tmp_mat2(1:N_states,putj0+1:putj0+mo_num_per_kpt,puti) + &
|
||||
! tmp_row_kpts2(1:N_states,1:mo_num_per_kpt)
|
||||
! else if (kputj.gt.kputi) then
|
||||
! do l=1,mo_num_per_kpt
|
||||
! !DIR$ LOOP COUNT AVG(4)
|
||||
! do k=1,N_states
|
||||
! tmp_mat2(k, puti, l+putj0) = tmp_mat2(k, puti,l+putj0) + tmp_row_kpts2(k,l)
|
||||
! enddo
|
||||
! enddo
|
||||
! else !kputj == kputi
|
||||
! tmp_mat2(1:N_states,putj0+1:puti-1,puti) = &
|
||||
! tmp_mat2(1:N_states,putj0+1:puti-1,puti) + &
|
||||
! tmp_row_kpts2(1:N_states,1:iputi-1)
|
||||
! do l=iputi,mo_num_per_kpt
|
||||
! !DIR$ LOOP COUNT AVG(4)
|
||||
! do k=1,N_states
|
||||
! tmp_mat2(k, puti, l+putj0) = tmp_mat2(k, puti,l+putj0) + tmp_row_kpts2(k,l)
|
||||
! enddo
|
||||
! enddo
|
||||
! endif
|
||||
! !=================
|
||||
! do k=1,N_states
|
||||
! do l=1,mo_num
|
||||
! do ii0=1,mo_num
|
||||
! if (cdabs(tmp_mat2(k,l,ii0)-tmp_mat1(k,l,ii0)).gt.1.d-12) then
|
||||
! 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)
|
||||
! ! 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
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
|
||||
!=================
|
||||
mat(:, :puti-1, puti) = mat(:, :puti-1, puti) + tmp_row(:,:puti-1)
|
||||
do l=puti,mo_num
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k, puti, l) = mat(k, puti,l) + tmp_row(k,l)
|
||||
enddo
|
||||
enddo
|
||||
!!=================
|
||||
!!todo: check for iputi=1,2
|
||||
!if (kputj.lt.kputi) then
|
||||
! mat(1:N_states,putj0+1:putj0+mo_num_per_kpt,puti) = &
|
||||
! mat(1:N_states,putj0+1:putj0+mo_num_per_kpt,puti) + &
|
||||
! tmp_row_kpts2(1:N_states,1:mo_num_per_kpt)
|
||||
!else if (kputj.gt.kputi) then
|
||||
! do l=1,mo_num_per_kpt
|
||||
! !DIR$ LOOP COUNT AVG(4)
|
||||
! do k=1,N_states
|
||||
! mat(k, puti, l+putj0) = mat(k, puti,l+putj0) + tmp_row_kpts2(k,l)
|
||||
! enddo
|
||||
! enddo
|
||||
!else !kputj == kputi
|
||||
! mat(1:N_states,putj0+1:puti-1,puti) = &
|
||||
! mat(1:N_states,putj0+1:puti-1,puti) + &
|
||||
! tmp_row_kpts2(1:N_states,1:iputi-1)
|
||||
! do l=iputi,mo_num_per_kpt
|
||||
! !DIR$ LOOP COUNT AVG(4)
|
||||
! do k=1,N_states
|
||||
! mat(k, puti, l+putj0) = mat(k, puti,l+putj0) + tmp_row_kpts2(k,l)
|
||||
! enddo
|
||||
! enddo
|
||||
!endif
|
||||
end do
|
||||
else
|
||||
hfix = h(1,mi)
|
||||
pfix = p(1,mi)
|
||||
p1 = p(1,ma)
|
||||
p2 = p(2,ma)
|
||||
! kpfix = (pfix-1)/mo_num_per_kpt + 1
|
||||
! khfix = (hfix-1)/mo_num_per_kpt + 1
|
||||
! kp1 = (p1-1)/mo_num_per_kpt + 1
|
||||
! kp2 = (p2-1)/mo_num_per_kpt + 1
|
||||
! ipfix = mod(pfix-1,mo_num_per_kpt) + 1
|
||||
! ihfix = mod(hfix-1,mo_num_per_kpt) + 1
|
||||
! ip1 = mod(p1-1, mo_num_per_kpt) + 1
|
||||
! ip2 = mod(p2-1, mo_num_per_kpt) + 1
|
||||
tmp_row = (0.d0,0.d0)
|
||||
tmp_row2 = (0.d0,0.d0)
|
||||
!tmp_row_kpts = (0.d0,0.d0)
|
||||
!tmp_row2_kpts = (0.d0,0.d0)
|
||||
call get_mo_two_e_integrals_complex(hfix,p1,pfix,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
|
||||
call get_mo_two_e_integrals_complex(hfix,p2,pfix,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
|
||||
!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)
|
||||
!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)
|
||||
!===============
|
||||
!begin ref
|
||||
putj = p2
|
||||
do puti=1,mo_num
|
||||
if(lbanned(puti,ma)) cycle
|
||||
putj = p2
|
||||
if(.not. banned(puti,putj,1)) then
|
||||
hij = hij_cache(puti,1)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
tmp_row(k,puti) = tmp_row(k,puti) + hij * coefs(k)
|
||||
enddo
|
||||
endif
|
||||
end if
|
||||
|
||||
putj = p1
|
||||
if(.not. banned(puti,putj,1)) then
|
||||
hij = hij_cache(puti,2)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
|
||||
do k=1,N_states
|
||||
tmp_row2(k,puti) = tmp_row2(k,puti) + hij * coefs(k)
|
||||
enddo
|
||||
endif
|
||||
end if
|
||||
end do
|
||||
!end ref
|
||||
!===============
|
||||
!begin kpts
|
||||
!todo: combine if kp1==kp2
|
||||
! putj = p2
|
||||
! kputi1 = kconserv(kp1,kpfix,khfix)
|
||||
! puti01 = (kputi1-1)*mo_num_per_kpt
|
||||
! do iputi=1,mo_num_per_kpt
|
||||
! puti = puti01 + iputi
|
||||
! if(lbanned(puti,ma)) cycle
|
||||
! if(.not. banned(puti,putj,1)) then
|
||||
! hij = hij_cache2(iputi,1)
|
||||
! if (hij /= (0.d0,0.d0)) then
|
||||
! hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
|
||||
! !DIR$ LOOP COUNT AVG(4)
|
||||
! do k=1,N_states
|
||||
! tmp_row_kpts(k,puti) = tmp_row_kpts(k,puti) + hij * coefs(k)
|
||||
! enddo
|
||||
! endif
|
||||
! end if
|
||||
! enddo
|
||||
! putj = p1
|
||||
! kputi2 = kconserv(kp2,kpfix,khfix)
|
||||
! puti02 = (kputi2-1)*mo_num_per_kpt
|
||||
! do iputi=1,mo_num_per_kpt
|
||||
! puti = puti02 + iputi
|
||||
! if(lbanned(puti,ma)) cycle
|
||||
! if(.not. banned(puti,putj,1)) then
|
||||
! hij = hij_cache2(iputi,2)
|
||||
! if (hij /= (0.d0,0.d0)) then
|
||||
! hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
|
||||
! do k=1,N_states
|
||||
! tmp_row2_kpts(k,puti) = tmp_row2_kpts(k,puti) + hij * coefs(k)
|
||||
! enddo
|
||||
! endif
|
||||
! end if
|
||||
! end do
|
||||
! !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,p1,pfix,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,p2,pfix,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
|
||||
!===================
|
||||
mat(:,:p2-1,p2) = mat(:,:p2-1,p2) + tmp_row(:,:p2-1)
|
||||
do l=p2,mo_num
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k,p2,l) = mat(k,p2,l) + tmp_row(k,l)
|
||||
enddo
|
||||
enddo
|
||||
mat(:,:p1-1,p1) = mat(:,:p1-1,p1) + tmp_row2(:,:p1-1)
|
||||
do l=p1,mo_num
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k,p1,l) = mat(k,p1,l) + tmp_row2(k,l)
|
||||
enddo
|
||||
enddo
|
||||
end if
|
||||
end if
|
||||
deallocate(lbanned,hij_cache)
|
||||
|
||||
!! MONO
|
||||
if(sp == 3) then
|
||||
s1 = 1
|
||||
s2 = 2
|
||||
else
|
||||
s1 = sp
|
||||
s2 = sp
|
||||
end if
|
||||
|
||||
do i1=1,p(0,s1)
|
||||
ib = 1
|
||||
if(s1 == s2) ib = i1+1
|
||||
do i2=ib,p(0,s2)
|
||||
p1 = p(i1,s1)
|
||||
p2 = p(i2,s2)
|
||||
if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle
|
||||
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
|
||||
! gen is a selector; mask is ionized generator; det is alpha
|
||||
! hij is contribution to <psi|H|alpha>
|
||||
call i_h_j_complex(gen, det, N_int, hij)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
|
||||
mat(k, p1, p2) = mat(k, p1, p2) + coefs(k) * dconjg(hij)
|
||||
enddo
|
||||
end do
|
||||
end do
|
||||
end
|
||||
|
||||
|
263
src/cipsi/d1_old.irp.f
Normal file
263
src/cipsi/d1_old.irp.f
Normal file
@ -0,0 +1,263 @@
|
||||
|
||||
subroutine get_d1_complex_old(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
!todo: indices should be okay for complex?
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
|
||||
integer(bit_kind), intent(in) :: phasemask(N_int,2)
|
||||
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
|
||||
integer(bit_kind) :: det(N_int, 2)
|
||||
complex*16, intent(in) :: coefs(N_states)
|
||||
complex*16, intent(inout) :: mat(N_states, mo_num, mo_num)
|
||||
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
|
||||
double precision, external :: get_phase_bi
|
||||
complex*16, external :: mo_two_e_integral_complex
|
||||
logical :: ok
|
||||
|
||||
logical, allocatable :: lbanned(:,:)
|
||||
integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j
|
||||
integer :: hfix, pfix, h1, h2, p1, p2, ib, k, l
|
||||
|
||||
integer, parameter :: turn2(2) = (/2,1/)
|
||||
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
|
||||
|
||||
integer :: bant
|
||||
complex*16, allocatable :: hij_cache(:,:)
|
||||
complex*16 :: hij, tmp_row(N_states, mo_num), tmp_row2(N_states, mo_num)
|
||||
PROVIDE mo_integrals_map N_int
|
||||
|
||||
allocate (lbanned(mo_num, 2))
|
||||
allocate (hij_cache(mo_num,2))
|
||||
lbanned = bannedOrb
|
||||
|
||||
do i=1, p(0,1)
|
||||
lbanned(p(i,1), 1) = .true.
|
||||
end do
|
||||
do i=1, p(0,2)
|
||||
lbanned(p(i,2), 2) = .true.
|
||||
end do
|
||||
|
||||
ma = 1
|
||||
if(p(0,2) >= 2) ma = 2
|
||||
mi = turn2(ma)
|
||||
|
||||
bant = 1
|
||||
|
||||
if(sp == 3) then
|
||||
!move MA
|
||||
if(ma == 2) bant = 2
|
||||
puti = p(1,mi)
|
||||
hfix = h(1,ma)
|
||||
p1 = p(1,ma)
|
||||
p2 = p(2,ma)
|
||||
if(.not. bannedOrb(puti, mi)) then
|
||||
call get_mo_two_e_integrals_complex(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
|
||||
call get_mo_two_e_integrals_complex(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
|
||||
tmp_row = (0.d0,0.d0)
|
||||
do putj=1, hfix-1
|
||||
if(lbanned(putj, ma)) cycle
|
||||
if(banned(putj, puti,bant)) cycle
|
||||
hij = hij_cache(putj,1) - hij_cache(putj,2)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
tmp_row(k,putj) = tmp_row(k,putj) + hij * coefs(k)
|
||||
enddo
|
||||
endif
|
||||
end do
|
||||
do putj=hfix+1, mo_num
|
||||
if(lbanned(putj, ma)) cycle
|
||||
if(banned(putj, puti,bant)) cycle
|
||||
hij = hij_cache(putj,2) - hij_cache(putj,1)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
tmp_row(k,putj) = tmp_row(k,putj) + hij * coefs(k)
|
||||
enddo
|
||||
endif
|
||||
end do
|
||||
|
||||
if(ma == 1) then
|
||||
mat(1:N_states,1:mo_num,puti) = mat(1:N_states,1:mo_num,puti) + tmp_row(1:N_states,1:mo_num)
|
||||
else
|
||||
do l=1,mo_num
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k,puti,l) = mat(k,puti,l) + tmp_row(k,l)
|
||||
enddo
|
||||
enddo
|
||||
end if
|
||||
end if
|
||||
|
||||
!MOVE MI
|
||||
pfix = p(1,mi)
|
||||
tmp_row = (0.d0,0.d0)
|
||||
tmp_row2 = (0.d0,0.d0)
|
||||
call get_mo_two_e_integrals_complex(hfix,pfix,p1,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
|
||||
call get_mo_two_e_integrals_complex(hfix,pfix,p2,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
|
||||
putj = p1
|
||||
do puti=1,mo_num !HOT
|
||||
if(lbanned(puti,mi)) cycle
|
||||
!p1 fixed
|
||||
putj = p1
|
||||
if(.not. banned(putj,puti,bant)) then
|
||||
hij = hij_cache(puti,2)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
tmp_row(k,puti) = tmp_row(k,puti) + hij * coefs(k)
|
||||
enddo
|
||||
endif
|
||||
end if
|
||||
! enddo
|
||||
!
|
||||
putj = p2
|
||||
! do puti=1,mo_num !HOT
|
||||
if(.not. banned(putj,puti,bant)) then
|
||||
hij = hij_cache(puti,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(k,puti) = tmp_row2(k,puti) + hij * coefs(k)
|
||||
enddo
|
||||
endif
|
||||
end if
|
||||
end do
|
||||
|
||||
if(mi == 1) then
|
||||
mat(:,:,p1) = mat(:,:,p1) + tmp_row(:,:)
|
||||
mat(:,:,p2) = mat(:,:,p2) + tmp_row2(:,:)
|
||||
else
|
||||
do l=1,mo_num
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k,p1,l) = mat(k,p1,l) + tmp_row(k,l)
|
||||
mat(k,p2,l) = mat(k,p2,l) + tmp_row2(k,l)
|
||||
enddo
|
||||
enddo
|
||||
end if
|
||||
|
||||
else ! sp /= 3
|
||||
|
||||
if(p(0,ma) == 3) then
|
||||
do i=1,3
|
||||
hfix = h(1,ma)
|
||||
puti = p(i, ma)
|
||||
p1 = p(turn3(1,i), ma)
|
||||
p2 = p(turn3(2,i), ma)
|
||||
call get_mo_two_e_integrals_complex(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
|
||||
call get_mo_two_e_integrals_complex(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
|
||||
tmp_row = (0.d0,0.d0)
|
||||
do putj=1,hfix-1
|
||||
if(banned(putj,puti,1)) cycle
|
||||
if(lbanned(putj,ma)) cycle
|
||||
hij = hij_cache(putj,1) - hij_cache(putj,2)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
|
||||
tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
|
||||
endif
|
||||
end do
|
||||
do putj=hfix+1,mo_num
|
||||
if(banned(putj,puti,1)) cycle
|
||||
if(lbanned(putj,ma)) cycle
|
||||
hij = hij_cache(putj,2) - hij_cache(putj,1)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
|
||||
tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
|
||||
endif
|
||||
end do
|
||||
|
||||
mat(:, :puti-1, puti) = mat(:, :puti-1, puti) + tmp_row(:,:puti-1)
|
||||
do l=puti,mo_num
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k, puti, l) = mat(k, puti,l) + tmp_row(k,l)
|
||||
enddo
|
||||
enddo
|
||||
end do
|
||||
else
|
||||
hfix = h(1,mi)
|
||||
pfix = p(1,mi)
|
||||
p1 = p(1,ma)
|
||||
p2 = p(2,ma)
|
||||
tmp_row = (0.d0,0.d0)
|
||||
tmp_row2 = (0.d0,0.d0)
|
||||
call get_mo_two_e_integrals_complex(hfix,p1,pfix,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
|
||||
call get_mo_two_e_integrals_complex(hfix,p2,pfix,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
|
||||
putj = p2
|
||||
do puti=1,mo_num
|
||||
if(lbanned(puti,ma)) cycle
|
||||
putj = p2
|
||||
if(.not. banned(puti,putj,1)) then
|
||||
hij = hij_cache(puti,1)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
tmp_row(k,puti) = tmp_row(k,puti) + hij * coefs(k)
|
||||
enddo
|
||||
endif
|
||||
end if
|
||||
|
||||
putj = p1
|
||||
if(.not. banned(puti,putj,1)) then
|
||||
hij = hij_cache(puti,2)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
|
||||
do k=1,N_states
|
||||
tmp_row2(k,puti) = tmp_row2(k,puti) + hij * coefs(k)
|
||||
enddo
|
||||
endif
|
||||
end if
|
||||
end do
|
||||
mat(:,:p2-1,p2) = mat(:,:p2-1,p2) + tmp_row(:,:p2-1)
|
||||
do l=p2,mo_num
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k,p2,l) = mat(k,p2,l) + tmp_row(k,l)
|
||||
enddo
|
||||
enddo
|
||||
mat(:,:p1-1,p1) = mat(:,:p1-1,p1) + tmp_row2(:,:p1-1)
|
||||
do l=p1,mo_num
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k,p1,l) = mat(k,p1,l) + tmp_row2(k,l)
|
||||
enddo
|
||||
enddo
|
||||
end if
|
||||
end if
|
||||
deallocate(lbanned,hij_cache)
|
||||
|
||||
!! MONO
|
||||
if(sp == 3) then
|
||||
s1 = 1
|
||||
s2 = 2
|
||||
else
|
||||
s1 = sp
|
||||
s2 = sp
|
||||
end if
|
||||
|
||||
do i1=1,p(0,s1)
|
||||
ib = 1
|
||||
if(s1 == s2) ib = i1+1
|
||||
do i2=ib,p(0,s2)
|
||||
p1 = p(i1,s1)
|
||||
p2 = p(i2,s2)
|
||||
if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle
|
||||
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
|
||||
! gen is a selector; mask is ionized generator; det is alpha
|
||||
! hij is contribution to <psi|H|alpha>
|
||||
call i_h_j_complex(gen, det, N_int, hij)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
|
||||
mat(k, p1, p2) = mat(k, p1, p2) + coefs(k) * dconjg(hij)
|
||||
enddo
|
||||
end do
|
||||
end do
|
||||
end
|
||||
|
@ -2296,7 +2296,9 @@ subroutine splash_pq_complex(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat
|
||||
if(nt == 4) then ! differ by 6 (2,4)
|
||||
call get_d2_complex(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp_complex(1, interesting(i)))
|
||||
else if(nt == 3) then ! differ by 4 (1,3)
|
||||
call get_d1_complex(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp_complex(1, interesting(i)))
|
||||
!call get_d1_complex(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp_complex(1, interesting(i)))
|
||||
!call get_d1_kpts(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp_complex(1, interesting(i)))
|
||||
call get_d1_kpts_new(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp_complex(1, interesting(i)))
|
||||
else ! differ by 2 (0,2)
|
||||
call get_d0_complex(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp_complex(1, interesting(i)))
|
||||
end if
|
||||
@ -2520,6 +2522,351 @@ subroutine get_d1_complex(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp
|
||||
integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j
|
||||
integer :: hfix, pfix, h1, h2, p1, p2, ib, k, l
|
||||
|
||||
integer, parameter :: turn2(2) = (/2,1/)
|
||||
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
|
||||
|
||||
integer :: bant
|
||||
complex*16, allocatable :: hij_cache(:,:)
|
||||
complex*16 :: hij, tmp_row(N_states, mo_num), tmp_row2(N_states, mo_num)
|
||||
PROVIDE mo_integrals_map N_int
|
||||
|
||||
allocate (lbanned(mo_num, 2))
|
||||
allocate (hij_cache(mo_num,2))
|
||||
lbanned = bannedOrb
|
||||
|
||||
do i=1, p(0,1)
|
||||
lbanned(p(i,1), 1) = .true.
|
||||
end do
|
||||
do i=1, p(0,2)
|
||||
lbanned(p(i,2), 2) = .true.
|
||||
end do
|
||||
|
||||
ma = 1
|
||||
if(p(0,2) >= 2) ma = 2
|
||||
mi = turn2(ma)
|
||||
|
||||
bant = 1
|
||||
|
||||
if(sp == 3) then
|
||||
!move MA
|
||||
if(ma == 2) bant = 2
|
||||
puti = p(1,mi)
|
||||
hfix = h(1,ma)
|
||||
p1 = p(1,ma)
|
||||
p2 = p(2,ma)
|
||||
if(.not. bannedOrb(puti, mi)) then
|
||||
call get_mo_two_e_integrals_complex(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
|
||||
call get_mo_two_e_integrals_complex(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
|
||||
tmp_row = (0.d0,0.d0)
|
||||
do putj=1, hfix-1
|
||||
if(lbanned(putj, ma)) cycle
|
||||
if(banned(putj, puti,bant)) cycle
|
||||
hij = hij_cache(putj,1) - hij_cache(putj,2)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
tmp_row(k,putj) = tmp_row(k,putj) + hij * coefs(k)
|
||||
enddo
|
||||
endif
|
||||
end do
|
||||
do putj=hfix+1, mo_num
|
||||
if(lbanned(putj, ma)) cycle
|
||||
if(banned(putj, puti,bant)) cycle
|
||||
hij = hij_cache(putj,2) - hij_cache(putj,1)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
tmp_row(k,putj) = tmp_row(k,putj) + hij * coefs(k)
|
||||
enddo
|
||||
endif
|
||||
end do
|
||||
|
||||
if(ma == 1) then
|
||||
mat(1:N_states,1:mo_num,puti) = mat(1:N_states,1:mo_num,puti) + tmp_row(1:N_states,1:mo_num)
|
||||
else
|
||||
do l=1,mo_num
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k,puti,l) = mat(k,puti,l) + tmp_row(k,l)
|
||||
enddo
|
||||
enddo
|
||||
end if
|
||||
end if
|
||||
|
||||
!MOVE MI
|
||||
pfix = p(1,mi)
|
||||
tmp_row = (0.d0,0.d0)
|
||||
tmp_row2 = (0.d0,0.d0)
|
||||
call get_mo_two_e_integrals_complex(hfix,pfix,p1,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
|
||||
call get_mo_two_e_integrals_complex(hfix,pfix,p2,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
|
||||
putj = p1
|
||||
do puti=1,mo_num !HOT
|
||||
if(lbanned(puti,mi)) cycle
|
||||
!p1 fixed
|
||||
putj = p1
|
||||
if(.not. banned(putj,puti,bant)) then
|
||||
hij = hij_cache(puti,2)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
tmp_row(k,puti) = tmp_row(k,puti) + hij * coefs(k)
|
||||
enddo
|
||||
endif
|
||||
end if
|
||||
! enddo
|
||||
!
|
||||
putj = p2
|
||||
! do puti=1,mo_num !HOT
|
||||
if(.not. banned(putj,puti,bant)) then
|
||||
hij = hij_cache(puti,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(k,puti) = tmp_row2(k,puti) + hij * coefs(k)
|
||||
enddo
|
||||
endif
|
||||
end if
|
||||
end do
|
||||
|
||||
if(mi == 1) then
|
||||
mat(:,:,p1) = mat(:,:,p1) + tmp_row(:,:)
|
||||
mat(:,:,p2) = mat(:,:,p2) + tmp_row2(:,:)
|
||||
else
|
||||
do l=1,mo_num
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k,p1,l) = mat(k,p1,l) + tmp_row(k,l)
|
||||
mat(k,p2,l) = mat(k,p2,l) + tmp_row2(k,l)
|
||||
enddo
|
||||
enddo
|
||||
end if
|
||||
|
||||
else ! sp /= 3
|
||||
|
||||
if(p(0,ma) == 3) then
|
||||
do i=1,3
|
||||
hfix = h(1,ma)
|
||||
puti = p(i, ma)
|
||||
p1 = p(turn3(1,i), ma)
|
||||
p2 = p(turn3(2,i), ma)
|
||||
call get_mo_two_e_integrals_complex(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
|
||||
call get_mo_two_e_integrals_complex(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
|
||||
tmp_row = (0.d0,0.d0)
|
||||
do putj=1,hfix-1
|
||||
if(banned(putj,puti,1)) cycle
|
||||
if(lbanned(putj,ma)) cycle
|
||||
hij = hij_cache(putj,1) - hij_cache(putj,2)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
|
||||
tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
|
||||
endif
|
||||
end do
|
||||
do putj=hfix+1,mo_num
|
||||
if(banned(putj,puti,1)) cycle
|
||||
if(lbanned(putj,ma)) cycle
|
||||
hij = hij_cache(putj,2) - hij_cache(putj,1)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
|
||||
tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
|
||||
endif
|
||||
end do
|
||||
|
||||
mat(:, :puti-1, puti) = mat(:, :puti-1, puti) + tmp_row(:,:puti-1)
|
||||
do l=puti,mo_num
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k, puti, l) = mat(k, puti,l) + tmp_row(k,l)
|
||||
enddo
|
||||
enddo
|
||||
end do
|
||||
else
|
||||
hfix = h(1,mi)
|
||||
pfix = p(1,mi)
|
||||
p1 = p(1,ma)
|
||||
p2 = p(2,ma)
|
||||
tmp_row = (0.d0,0.d0)
|
||||
tmp_row2 = (0.d0,0.d0)
|
||||
call get_mo_two_e_integrals_complex(hfix,p1,pfix,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
|
||||
call get_mo_two_e_integrals_complex(hfix,p2,pfix,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
|
||||
putj = p2
|
||||
do puti=1,mo_num
|
||||
if(lbanned(puti,ma)) cycle
|
||||
putj = p2
|
||||
if(.not. banned(puti,putj,1)) then
|
||||
hij = hij_cache(puti,1)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
tmp_row(k,puti) = tmp_row(k,puti) + hij * coefs(k)
|
||||
enddo
|
||||
endif
|
||||
end if
|
||||
|
||||
putj = p1
|
||||
if(.not. banned(puti,putj,1)) then
|
||||
hij = hij_cache(puti,2)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
|
||||
do k=1,N_states
|
||||
tmp_row2(k,puti) = tmp_row2(k,puti) + hij * coefs(k)
|
||||
enddo
|
||||
endif
|
||||
end if
|
||||
end do
|
||||
mat(:,:p2-1,p2) = mat(:,:p2-1,p2) + tmp_row(:,:p2-1)
|
||||
do l=p2,mo_num
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k,p2,l) = mat(k,p2,l) + tmp_row(k,l)
|
||||
enddo
|
||||
enddo
|
||||
mat(:,:p1-1,p1) = mat(:,:p1-1,p1) + tmp_row2(:,:p1-1)
|
||||
do l=p1,mo_num
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k,p1,l) = mat(k,p1,l) + tmp_row2(k,l)
|
||||
enddo
|
||||
enddo
|
||||
end if
|
||||
end if
|
||||
deallocate(lbanned,hij_cache)
|
||||
|
||||
!! MONO
|
||||
if(sp == 3) then
|
||||
s1 = 1
|
||||
s2 = 2
|
||||
else
|
||||
s1 = sp
|
||||
s2 = sp
|
||||
end if
|
||||
|
||||
do i1=1,p(0,s1)
|
||||
ib = 1
|
||||
if(s1 == s2) ib = i1+1
|
||||
do i2=ib,p(0,s2)
|
||||
p1 = p(i1,s1)
|
||||
p2 = p(i2,s2)
|
||||
if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle
|
||||
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
|
||||
! gen is a selector; mask is ionized generator; det is alpha
|
||||
! hij is contribution to <psi|H|alpha>
|
||||
call i_h_j_complex(gen, det, N_int, hij)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
|
||||
mat(k, p1, p2) = mat(k, p1, p2) + coefs(k) * dconjg(hij)
|
||||
enddo
|
||||
end do
|
||||
end do
|
||||
end
|
||||
|
||||
|
||||
|
||||
subroutine get_d0_complex(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
!todo: indices/conjg should be okay for complex
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
|
||||
integer(bit_kind), intent(in) :: phasemask(N_int,2)
|
||||
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
|
||||
integer(bit_kind) :: det(N_int, 2)
|
||||
complex*16, intent(in) :: coefs(N_states)
|
||||
complex*16, intent(inout) :: mat(N_states, mo_num, mo_num)
|
||||
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
|
||||
|
||||
integer :: i, j, k, s, h1, h2, p1, p2, puti, putj
|
||||
double precision :: phase
|
||||
complex*16 :: hij
|
||||
double precision, external :: get_phase_bi
|
||||
complex*16, external :: mo_two_e_integral_complex
|
||||
logical :: ok
|
||||
|
||||
integer, parameter :: bant=1
|
||||
complex*16, allocatable :: hij_cache1(:), hij_cache2(:)
|
||||
allocate (hij_cache1(mo_num),hij_cache2(mo_num))
|
||||
|
||||
|
||||
if(sp == 3) then ! AB
|
||||
h1 = p(1,1)
|
||||
h2 = p(1,2)
|
||||
do p1=1, mo_num
|
||||
if(bannedOrb(p1, 1)) cycle
|
||||
call get_mo_two_e_integrals_complex(p1,h2,h1,mo_num,hij_cache1,mo_integrals_map,mo_integrals_map_2)
|
||||
do p2=1, mo_num
|
||||
if(bannedOrb(p2,2)) cycle
|
||||
if(banned(p1, p2, bant)) cycle ! rentable?
|
||||
if(p1 == h1 .or. p2 == h2) then
|
||||
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)
|
||||
else
|
||||
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
|
||||
hij = hij_cache1(p2) * phase
|
||||
end if
|
||||
if (hij == (0.d0,0.d0)) cycle
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k, p1, p2) = mat(k, p1, p2) + coefs(k) * hij ! HOTSPOT
|
||||
enddo
|
||||
end do
|
||||
end do
|
||||
|
||||
else ! AA BB
|
||||
p1 = p(1,sp)
|
||||
p2 = p(2,sp)
|
||||
do puti=1, mo_num
|
||||
if(bannedOrb(puti, sp)) cycle
|
||||
call get_mo_two_e_integrals_complex(puti,p2,p1,mo_num,hij_cache1,mo_integrals_map,mo_integrals_map_2)
|
||||
call get_mo_two_e_integrals_complex(puti,p1,p2,mo_num,hij_cache2,mo_integrals_map,mo_integrals_map_2)
|
||||
do putj=puti+1, mo_num
|
||||
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
|
||||
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)
|
||||
if (hij == (0.d0,0.d0)) cycle
|
||||
else
|
||||
hij = (mo_two_e_integral_complex(p1, p2, puti, putj) - mo_two_e_integral_complex(p2, p1, puti, putj))
|
||||
if (hij == (0.d0,0.d0)) cycle
|
||||
hij = dconjg(hij) * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
|
||||
end if
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k, puti, putj) = mat(k, puti, putj) + coefs(k) * hij
|
||||
enddo
|
||||
end do
|
||||
end do
|
||||
end if
|
||||
|
||||
deallocate(hij_cache1,hij_cache2)
|
||||
end
|
||||
|
||||
subroutine get_d1_kpts(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
!todo: indices should be okay for complex?
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
|
||||
integer(bit_kind), intent(in) :: phasemask(N_int,2)
|
||||
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
|
||||
integer(bit_kind) :: det(N_int, 2)
|
||||
complex*16, intent(in) :: coefs(N_states)
|
||||
complex*16, intent(inout) :: mat(N_states, mo_num, mo_num)
|
||||
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
|
||||
double precision, external :: get_phase_bi
|
||||
complex*16, external :: mo_two_e_integral_complex
|
||||
logical :: ok
|
||||
|
||||
logical, allocatable :: lbanned(:,:)
|
||||
integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j
|
||||
integer :: hfix, pfix, h1, h2, p1, p2, ib, k, l
|
||||
|
||||
integer :: kp1,ip1, kp2,ip2, khfix,ihfix, kputi,iputi, kputj,iputj, putj0
|
||||
integer :: kpfix, ipfix, puti0
|
||||
integer :: kputi1,kputi2,puti01,puti02
|
||||
@ -2570,38 +2917,41 @@ subroutine get_d1_complex(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp
|
||||
ip2 = mod(p2-1, mo_num_per_kpt) + 1
|
||||
|
||||
if(.not. bannedOrb(puti, mi)) then
|
||||
!call get_mo_two_e_integrals_complex(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
|
||||
!call get_mo_two_e_integrals_complex(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
|
||||
!==================
|
||||
call get_mo_two_e_integrals_complex(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
|
||||
call get_mo_two_e_integrals_complex(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
|
||||
!==================
|
||||
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)
|
||||
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)
|
||||
tmp_row = (0.d0,0.d0)
|
||||
tmp_row_kpts2 = (0.d0,0.d0)
|
||||
kputj = kconserv(kp1,kp2,khfix)
|
||||
putj0 = (kputj-1)*mo_num_per_kpt
|
||||
!do putj=1, hfix-1
|
||||
! if(lbanned(putj, ma)) cycle
|
||||
! if(banned(putj, puti,bant)) cycle
|
||||
! hij = hij_cache(putj,1) - hij_cache(putj,2)
|
||||
! if (hij /= (0.d0,0.d0)) then
|
||||
! hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
|
||||
! !DIR$ LOOP COUNT AVG(4)
|
||||
! do k=1,N_states
|
||||
! tmp_row(k,putj) = tmp_row(k,putj) + hij * coefs(k)
|
||||
! enddo
|
||||
! endif
|
||||
!end do
|
||||
!do putj=hfix+1, mo_num
|
||||
! if(lbanned(putj, ma)) cycle
|
||||
! if(banned(putj, puti,bant)) cycle
|
||||
! hij = hij_cache(putj,2) - hij_cache(putj,1)
|
||||
! if (hij /= (0.d0,0.d0)) then
|
||||
! hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
|
||||
! !DIR$ LOOP COUNT AVG(4)
|
||||
! do k=1,N_states
|
||||
! tmp_row(k,putj) = tmp_row(k,putj) + hij * coefs(k)
|
||||
! enddo
|
||||
! endif
|
||||
!end do
|
||||
!==================
|
||||
do putj=1, hfix-1
|
||||
if(lbanned(putj, ma)) cycle
|
||||
if(banned(putj, puti,bant)) cycle
|
||||
hij = hij_cache(putj,1) - hij_cache(putj,2)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
tmp_row(k,putj) = tmp_row(k,putj) + hij * coefs(k)
|
||||
enddo
|
||||
endif
|
||||
end do
|
||||
do putj=hfix+1, mo_num
|
||||
if(lbanned(putj, ma)) cycle
|
||||
if(banned(putj, puti,bant)) cycle
|
||||
hij = hij_cache(putj,2) - hij_cache(putj,1)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
tmp_row(k,putj) = tmp_row(k,putj) + hij * coefs(k)
|
||||
enddo
|
||||
endif
|
||||
end do
|
||||
!===========================
|
||||
! begin kpts testing
|
||||
do putj = putj0+1, hfix-1
|
||||
@ -2641,11 +2991,39 @@ subroutine get_d1_complex(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp
|
||||
! endif
|
||||
!enddo
|
||||
!===========================================================
|
||||
tmp_mat1 = (0.d0,0.d0)
|
||||
tmp_mat2 = (0.d0,0.d0)
|
||||
!===========================================================
|
||||
if(ma == 1) then
|
||||
!===========================================================
|
||||
tmp_mat1(1:N_states,1:mo_num,puti) = tmp_mat1(1:N_states,1:mo_num,puti) + tmp_row(1:N_states,1:mo_num)
|
||||
tmp_mat2(1:N_states,putj0+1:putj0+mo_num_per_kpt,puti) = tmp_mat2(1:N_states,putj0+1:putj0+mo_num_per_kpt,puti) + &
|
||||
tmp_row_kpts2(1:N_states,1:mo_num_per_kpt)
|
||||
!===========================================================
|
||||
!mat(1:N_states,1:mo_num,puti) = mat(1:N_states,1:mo_num,puti) + tmp_row(1:N_states,1:mo_num)
|
||||
mat(1:N_states,putj0+1:putj0+mo_num_per_kpt,puti) = mat(1:N_states,putj0+1:putj0+mo_num_per_kpt,puti) + &
|
||||
tmp_row_kpts2(1:N_states,1:mo_num_per_kpt)
|
||||
else
|
||||
!===========================================================
|
||||
do l=1,mo_num
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
tmp_mat1(k,puti,l) = tmp_mat1(k,puti,l) + tmp_row(k,l)
|
||||
enddo
|
||||
enddo
|
||||
do l=1,mo_num_per_kpt
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
tmp_mat2(k,puti,l+putj0) = tmp_mat2(k,puti,l+putj0) + tmp_row_kpts2(k,l)
|
||||
enddo
|
||||
enddo
|
||||
!===========================================================
|
||||
!do l=1,mo_num
|
||||
! !DIR$ LOOP COUNT AVG(4)
|
||||
! do k=1,N_states
|
||||
! mat(k,puti,l) = mat(k,puti,l) + tmp_row(k,l)
|
||||
! enddo
|
||||
!enddo
|
||||
do l=1,mo_num_per_kpt
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
@ -2653,53 +3031,68 @@ subroutine get_d1_complex(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp
|
||||
enddo
|
||||
enddo
|
||||
end if
|
||||
!===========================================================
|
||||
do k=1,N_states
|
||||
do l=1,mo_num
|
||||
do ii0=1,mo_num
|
||||
if (cdabs(tmp_mat2(k,l,ii0)-tmp_mat1(k,l,ii0)).gt.1.d-12) then
|
||||
print'((A),6(I5),2(2(E25.15),2X))','WarNInG 4a, ',k,l,ii0,hfix,p1,p2,tmp_mat2(k,l,ii0),tmp_mat1(k,l,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
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!===========================================================
|
||||
end if
|
||||
|
||||
!MOVE MI
|
||||
pfix = p(1,mi)
|
||||
kpfix = (pfix-1)/mo_num_per_kpt + 1
|
||||
ipfix = mod(pfix-1,mo_num_per_kpt) + 1
|
||||
!tmp_row = (0.d0,0.d0)
|
||||
!tmp_row2 = (0.d0,0.d0)
|
||||
tmp_row = (0.d0,0.d0)
|
||||
tmp_row2 = (0.d0,0.d0)
|
||||
!tmp_row_kpts = (0.d0,0.d0)
|
||||
!tmp_row2_kpts = (0.d0,0.d0)
|
||||
tmp_row_kpts2 = (0.d0,0.d0)
|
||||
tmp_row2_kpts2 = (0.d0,0.d0)
|
||||
!call get_mo_two_e_integrals_complex(hfix,pfix,p1,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
|
||||
!call get_mo_two_e_integrals_complex(hfix,pfix,p2,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
|
||||
!===========================================================
|
||||
call get_mo_two_e_integrals_complex(hfix,pfix,p1,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
|
||||
call get_mo_two_e_integrals_complex(hfix,pfix,p2,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
|
||||
!===========================================================
|
||||
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)
|
||||
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)
|
||||
putj = p1
|
||||
!============
|
||||
!begin ref
|
||||
!do puti=1,mo_num !HOT
|
||||
! if(lbanned(puti,mi)) cycle
|
||||
! !p1 fixed
|
||||
! putj = p1
|
||||
! if(.not. banned(putj,puti,bant)) then
|
||||
! hij = hij_cache(puti,2)
|
||||
! if (hij /= (0.d0,0.d0)) then
|
||||
! hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
|
||||
! !DIR$ LOOP COUNT AVG(4)
|
||||
! do k=1,N_states
|
||||
! tmp_row(k,puti) = tmp_row(k,puti) + hij * coefs(k)
|
||||
! enddo
|
||||
! endif
|
||||
! end if
|
||||
! ! enddo
|
||||
! !
|
||||
! putj = p2
|
||||
! ! do puti=1,mo_num !HOT
|
||||
! if(.not. banned(putj,puti,bant)) then
|
||||
! hij = hij_cache(puti,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(k,puti) = tmp_row2(k,puti) + hij * coefs(k)
|
||||
! enddo
|
||||
! endif
|
||||
! end if
|
||||
!end do
|
||||
do puti=1,mo_num !HOT
|
||||
if(lbanned(puti,mi)) cycle
|
||||
!p1 fixed
|
||||
putj = p1
|
||||
if(.not. banned(putj,puti,bant)) then
|
||||
hij = hij_cache(puti,2)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
tmp_row(k,puti) = tmp_row(k,puti) + hij * coefs(k)
|
||||
enddo
|
||||
endif
|
||||
end if
|
||||
! enddo
|
||||
!
|
||||
putj = p2
|
||||
! do puti=1,mo_num !HOT
|
||||
if(.not. banned(putj,puti,bant)) then
|
||||
hij = hij_cache(puti,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(k,puti) = tmp_row2(k,puti) + hij * coefs(k)
|
||||
enddo
|
||||
endif
|
||||
end if
|
||||
end do
|
||||
!end ref
|
||||
!===================
|
||||
!begin kpts
|
||||
@ -2798,12 +3191,43 @@ subroutine get_d1_complex(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp
|
||||
!enddo
|
||||
!===================
|
||||
|
||||
tmp_mat1 = (0.d0,0.d0)
|
||||
tmp_mat2 = (0.d0,0.d0)
|
||||
if(mi == 1) then
|
||||
!===================
|
||||
tmp_mat1(:,:,p1) = tmp_mat1(:,:,p1) + tmp_row(:,:)
|
||||
tmp_mat1(:,:,p2) = tmp_mat1(:,:,p2) + tmp_row2(:,:)
|
||||
tmp_mat2(:,puti02+1:puti02+mo_num_per_kpt,p1) = tmp_mat2(:,puti02+1:puti02+mo_num_per_kpt,p1) + tmp_row_kpts2(:,:)
|
||||
tmp_mat2(:,puti01+1:puti01+mo_num_per_kpt,p2) = tmp_mat2(:,puti01+1:puti01+mo_num_per_kpt,p2) + tmp_row2_kpts2(:,:)
|
||||
!===================
|
||||
!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
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
tmp_mat1(k,p1,l) = tmp_mat1(k,p1,l) + tmp_row(k,l)
|
||||
tmp_mat1(k,p2,l) = tmp_mat1(k,p2,l) + tmp_row2(k,l)
|
||||
enddo
|
||||
enddo
|
||||
do l=1,mo_num_per_kpt
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
tmp_mat2(k,p1,l+puti02) = tmp_mat2(k,p1,l+puti02) + tmp_row_kpts2(k,l)
|
||||
tmp_mat2(k,p2,l+puti01) = tmp_mat2(k,p2,l+puti01) + tmp_row2_kpts2(k,l)
|
||||
enddo
|
||||
enddo
|
||||
!===================
|
||||
!do l=1,mo_num
|
||||
! !DIR$ LOOP COUNT AVG(4)
|
||||
! do k=1,N_states
|
||||
! mat(k,p1,l) = mat(k,p1,l) + tmp_row(k,l)
|
||||
! mat(k,p2,l) = mat(k,p2,l) + tmp_row2(k,l)
|
||||
! enddo
|
||||
!enddo
|
||||
do l=1,mo_num_per_kpt
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
@ -2812,6 +3236,19 @@ subroutine get_d1_complex(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp
|
||||
enddo
|
||||
enddo
|
||||
end if
|
||||
!===========================================================
|
||||
do k=1,N_states
|
||||
do l=1,mo_num
|
||||
do ii0=1,mo_num
|
||||
if (cdabs(tmp_mat2(k,l,ii0)-tmp_mat1(k,l,ii0)).gt.1.d-12) then
|
||||
print'((A),7(I5),2(2(E25.15),2X))','WarNInG 5a, ',k,l,ii0,hfix,pfix,p1,p2,tmp_mat2(k,l,ii0),tmp_mat1(k,l,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
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!===========================================================
|
||||
!todo: kpts okay up to this point in get_d1_complex
|
||||
|
||||
else ! sp /= 3
|
||||
@ -3124,86 +3561,3 @@ subroutine get_d1_complex(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
subroutine get_d0_complex(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
!todo: indices/conjg should be okay for complex
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
|
||||
integer(bit_kind), intent(in) :: phasemask(N_int,2)
|
||||
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
|
||||
integer(bit_kind) :: det(N_int, 2)
|
||||
complex*16, intent(in) :: coefs(N_states)
|
||||
complex*16, intent(inout) :: mat(N_states, mo_num, mo_num)
|
||||
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
|
||||
|
||||
integer :: i, j, k, s, h1, h2, p1, p2, puti, putj
|
||||
double precision :: phase
|
||||
complex*16 :: hij
|
||||
double precision, external :: get_phase_bi
|
||||
complex*16, external :: mo_two_e_integral_complex
|
||||
logical :: ok
|
||||
|
||||
integer, parameter :: bant=1
|
||||
complex*16, allocatable :: hij_cache1(:), hij_cache2(:)
|
||||
allocate (hij_cache1(mo_num),hij_cache2(mo_num))
|
||||
|
||||
|
||||
if(sp == 3) then ! AB
|
||||
h1 = p(1,1)
|
||||
h2 = p(1,2)
|
||||
do p1=1, mo_num
|
||||
if(bannedOrb(p1, 1)) cycle
|
||||
call get_mo_two_e_integrals_complex(p1,h2,h1,mo_num,hij_cache1,mo_integrals_map,mo_integrals_map_2)
|
||||
do p2=1, mo_num
|
||||
if(bannedOrb(p2,2)) cycle
|
||||
if(banned(p1, p2, bant)) cycle ! rentable?
|
||||
if(p1 == h1 .or. p2 == h2) then
|
||||
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)
|
||||
else
|
||||
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
|
||||
hij = hij_cache1(p2) * phase
|
||||
end if
|
||||
if (hij == (0.d0,0.d0)) cycle
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k, p1, p2) = mat(k, p1, p2) + coefs(k) * hij ! HOTSPOT
|
||||
enddo
|
||||
end do
|
||||
end do
|
||||
|
||||
else ! AA BB
|
||||
p1 = p(1,sp)
|
||||
p2 = p(2,sp)
|
||||
do puti=1, mo_num
|
||||
if(bannedOrb(puti, sp)) cycle
|
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call get_mo_two_e_integrals_complex(puti,p2,p1,mo_num,hij_cache1,mo_integrals_map,mo_integrals_map_2)
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call get_mo_two_e_integrals_complex(puti,p1,p2,mo_num,hij_cache2,mo_integrals_map,mo_integrals_map_2)
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do putj=puti+1, mo_num
|
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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(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
|
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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
|
||||
call i_h_j_complex(det, gen, N_int, hij)
|
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if (hij == (0.d0,0.d0)) cycle
|
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else
|
||||
hij = (mo_two_e_integral_complex(p1, p2, puti, putj) - mo_two_e_integral_complex(p2, p1, puti, putj))
|
||||
if (hij == (0.d0,0.d0)) cycle
|
||||
hij = dconjg(hij) * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
|
||||
end if
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k, puti, putj) = mat(k, puti, putj) + coefs(k) * hij
|
||||
enddo
|
||||
end do
|
||||
end do
|
||||
end if
|
||||
|
||||
deallocate(hij_cache1,hij_cache2)
|
||||
end
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user