diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index 05a09645..e09f00c1 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -2520,16 +2520,23 @@ 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 :: kp1,ip1, kp2,ip2, khfix,ihfix, kputi,iputi, kputj,iputj, putj0 + integer :: kpfix, ipfix, puti0 + integer :: kputi1,kputi2,puti01,puti02 + integer :: ii0 + 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, allocatable :: hij_cache(:,:),hij_cache2(:,:) complex*16 :: hij, tmp_row(N_states, mo_num), tmp_row2(N_states, mo_num) + complex*16 :: tmp_row_kpts(N_states, mo_num), tmp_row2_kpts(N_states, mo_num) + complex*16 :: tmp_row_kpts2(N_states, mo_num_per_kpt), tmp_row2_kpts2(N_states,mo_num_per_kpt) PROVIDE mo_integrals_map N_int allocate (lbanned(mo_num, 2)) - allocate (hij_cache(mo_num,2)) + allocate (hij_cache(mo_num,2),hij_cache2(mo_num_per_kpt,2)) lbanned = bannedOrb do i=1, p(0,1) @@ -2552,42 +2559,96 @@ subroutine get_d1_complex(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp hfix = h(1,ma) p1 = p(1,ma) p2 = p(2,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 + 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) - do putj=1, hfix-1 + 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 + !=========================== + ! begin kpts testing + do putj = putj0+1, hfix-1 + iputj = putj-putj0 if(lbanned(putj, ma)) cycle if(banned(putj, puti,bant)) cycle - hij = hij_cache(putj,1) - hij_cache(putj,2) + 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) !DIR$ LOOP COUNT AVG(4) do k=1,N_states - tmp_row(k,putj) = tmp_row(k,putj) + hij * coefs(k) + !tmp_row_kpts(k,putj) = tmp_row_kpts(k,putj) + hij * coefs(k) + tmp_row_kpts2(k,iputj) = tmp_row_kpts2(k,iputj) + hij * coefs(k) enddo endif end do - do putj=hfix+1, mo_num + do putj = hfix+1,putj0+mo_num_per_kpt + iputj = putj - putj0 if(lbanned(putj, ma)) cycle if(banned(putj, puti,bant)) cycle - hij = hij_cache(putj,2) - hij_cache(putj,1) + 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) !DIR$ LOOP COUNT AVG(4) do k=1,N_states - tmp_row(k,putj) = tmp_row(k,putj) + hij * coefs(k) + !tmp_row_kpts(k,putj) = tmp_row_kpts(k,putj) + hij * coefs(k) + tmp_row_kpts2(k,iputj) = tmp_row_kpts2(k,iputj) + hij * coefs(k) enddo endif end do - + ! end kpts testing + !=========================================================== + !print*,'tmp_row_k,tmp_row' + !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, ',ii0,hfix,p1,p2,tmp_row_kpts(1,ii0),tmp_row(1,ii0) + ! endif + !enddo + !=========================================================== 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) + !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 + do l=1,mo_num_per_kpt !DIR$ LOOP COUNT AVG(4) do k=1,N_states - mat(k,puti,l) = mat(k,puti,l) + tmp_row(k,l) + mat(k,puti,l+putj0) = mat(k,puti,l+putj0) + tmp_row_kpts2(k,l) enddo enddo end if @@ -2595,52 +2656,162 @@ subroutine get_d1_complex(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp !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) + 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_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_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 - do puti=1,mo_num !HOT - if(lbanned(puti,mi)) cycle - !p1 fixed + !============ + !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 + !end ref + !=================== + !begin kpts + if (kp1.eq.kp2) then + !if (.False.) then + kputi1 = kconserv(kpfix,kp1,khfix) + kputi2 = kputi1 + puti01 = (kputi1-1)*mo_num_per_kpt + puti02 = puti01 + do iputi=1,mo_num_per_kpt !HOT + puti = puti01 + iputi + if(lbanned(puti,mi)) cycle + !p1 fixed + putj = p1 + if(.not. banned(putj,puti,bant)) then + hij = hij_cache2(iputi,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_kpts2(k,iputi) = tmp_row_kpts2(k,iputi) + hij * coefs(k) + !tmp_row_kpts(k,puti) = tmp_row_kpts(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_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 + else !kp1.ne.kp2 + kputi2 = kconserv(kpfix,kp2,khfix) + puti02 = (kputi2-1)*mo_num_per_kpt 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 -! + do iputi=1,mo_num_per_kpt !HOT + puti = puti02 + iputi + if(lbanned(puti,mi)) cycle + !p1 fixed + if(.not. banned(putj,puti,bant)) then + hij = hij_cache2(iputi,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_kpts2(k,iputi) = tmp_row_kpts2(k,iputi) + hij * coefs(k) + !tmp_row_kpts(k,puti) = tmp_row_kpts(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 + 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(:,:,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 + do l=1,mo_num_per_kpt !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) + 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 + !todo: kpts okay up to this point in get_d1_complex else ! sp /= 3