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separate d1 kpts

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This commit is contained in:
Kevin Gasperich 2020-04-27 14:32:40 -05:00
parent 735e4d591b
commit 3baf71974d
3 changed files with 1473 additions and 142 deletions
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src/cipsi/d1_new.irp.f Normal file
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subroutine get_d1_kpts_new(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
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(:,:),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)
complex*16 :: tmp_mat1(N_states,mo_num,mo_num), tmp_mat2(N_states,mo_num,mo_num)
PROVIDE mo_integrals_map N_int
allocate (lbanned(mo_num, 2))
allocate (hij_cache(mo_num,2),hij_cache2(mo_num_per_kpt,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)
! 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_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
!===========================
! 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_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_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,putj0+mo_num_per_kpt
! iputj = putj - putj0
! if(lbanned(putj, ma)) cycle
! if(banned(putj, puti,bant)) 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)
! !DIR$ LOOP COUNT AVG(4)
! do k=1,N_states
! !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
! !===========================================================
! 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
! mat(k,puti,l+putj0) = mat(k,puti,l+putj0) + tmp_row_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),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_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
!============
!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
! 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
! 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
! !===================
!
! 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
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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

638
src/cipsi/selection.irp.f
View File

@ -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
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