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selection d1 simplification

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This commit is contained in:
Kevin Gasperich 2020-04-24 09:52:28 -05:00
parent 8479bed7a5
commit 882dd0f2b1
1 changed files with 220 additions and 49 deletions
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src/cipsi/selection.irp.f
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@ -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
@ -2595,22 +2656,71 @@ 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
!============
!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_cache(puti,2)
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(k,puti) = tmp_row(k,puti) + hij * coefs(k)
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
@ -2619,28 +2729,89 @@ subroutine get_d1_complex(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp
putj = p2
! do puti=1,mo_num !HOT
if(.not. banned(putj,puti,bant)) then
hij = hij_cache(puti,1)
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(k,puti) = tmp_row2(k,puti) + hij * coefs(k)
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
if(mi == 1) then
mat(:,:,p1) = mat(:,:,p1) + tmp_row(:,:)
mat(:,:,p2) = mat(:,:,p2) + tmp_row2(:,:)
else
do l=1,mo_num
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
mat(k,p1,l) = mat(k,p1,l) + tmp_row(k,l)
mat(k,p2,l) = mat(k,p2,l) + tmp_row2(k,l)
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
!===================
if(mi == 1) then
!mat(:,:,p1) = mat(:,:,p1) + tmp_row(:,:)
!mat(:,:,p2) = mat(:,:,p2) + tmp_row2(:,:)
mat(:,puti02+1:puti02+mo_num_per_kpt,p1) = mat(:,puti02+1:puti02+mo_num_per_kpt,p1) + tmp_row_kpts2(:,:)
mat(:,puti01+1:puti01+mo_num_per_kpt,p2) = mat(:,puti01+1:puti01+mo_num_per_kpt,p2) + tmp_row2_kpts2(:,:)
else
do l=1,mo_num_per_kpt
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat(k,p1,l+puti02) = mat(k,p1,l+puti02) + tmp_row_kpts2(k,l)
mat(k,p2,l+puti01) = mat(k,p2,l+puti01) + tmp_row2_kpts2(k,l)
enddo
enddo
end if
!todo: kpts okay up to this point in get_d1_complex
else ! sp /= 3