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ban excitations that don't conserve momentum

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This commit is contained in:
Kevin Gasperich 2020-04-13 14:23:12 -05:00
parent a00266d1b9
commit 29752ccb60
1 changed files with 27 additions and 25 deletions
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52
src/cipsi/selection.irp.f
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@ -269,6 +269,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
type(selection_buffer), intent(inout) :: buf
integer :: h1,h2,s1,s2,s3,i1,i2,ib,sp,k,i,j,nt,ii,sze
integer :: kh1,kh2,kpt12,kk1,kk2,ik01,ik02,ik1,ik2
integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2), pmask(N_int, 2)
logical :: fullMatch, ok
@ -511,12 +512,13 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
maskInd = maskInd_save
h1 = hole_list(i1,s1)
!todo kpt1 = (h1-1)/mo_num_per_kpt + 1
!todo: kpts
kh1 = (h1-1)/mo_num_per_kpt + 1
! pmask is i_generator det with bit at h1 set to zero
call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int)
negMask = not(pmask)
!
! see set definitions above
interesting(0) = 0
fullinteresting(0) = 0
@ -674,31 +676,31 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
if (is_complex) then
!=============================================================
!!todo use this once kpts are implemented
! kpt2 = (h2-1)/mo_num_per_kpt + 1
! kpt12 = kconserv(kpt1,kpt2,1)
! ! mask is gen_i with (h1,s1),(h2,s2) removed
! call apply_hole(pmask, s2,h2, mask, ok, N_int)
! banned = .true.
! ! only allow excitations that conserve momentum
! do kk1=1,kpt_num
! ! equivalent to kk2 = kconserv(kpt1,kpt2,kk1)
! kk2 = kconserv(kpt12,1,kk1)
! ik01 = (kk1-1) * mo_num_per_kpt + 1 !first mo in kk1
! ik02 = (kk2-1) * mo_num_per_kpt + 1 !first mo in kk2
! do ik1 = ik01, ik01 + mo_num_per_kpt - 1 !loop over mos in kk1
! do ik2 = ik02, ik02 + mo_num_per_kpt - 1 !loop over mos in kk2
! ! depending on sp, might not need both of these?
! ! sp=1 (a,a) or sp=2 (b,b): only use banned(:,:,1)
! ! sp=3 (a,b): banned(alpha,beta,1) is transpose of banned(beta,alpha,2)
! banned(ik1,ik2,1) = .false.
! banned(ik1,ik2,2) = .false.
! enddo
! enddo
! enddo
!=============================================================
kh2 = (h2-1)/mo_num_per_kpt + 1
kpt12 = kconserv(kh1,kh2,1)
! mask is gen_i with (h1,s1),(h2,s2) removed
call apply_hole(pmask, s2,h2, mask, ok, N_int)
banned = .false.
banned = .true.
! only allow excitations that conserve momentum
do kk1=1,kpt_num
! equivalent to kk2 = kconserv(kh1,kh2,kk1)
kk2 = kconserv(kpt12,1,kk1)
ik01 = (kk1-1) * mo_num_per_kpt + 1 !first mo in kk1
ik02 = (kk2-1) * mo_num_per_kpt + 1 !first mo in kk2
do ik1 = ik01, ik01 + mo_num_per_kpt - 1 !loop over mos in kk1
do ik2 = ik02, ik02 + mo_num_per_kpt - 1 !loop over mos in kk2
! depending on sp, might not need both of these?
! sp=1 (a,a) or sp=2 (b,b): only use banned(:,:,1)
! sp=3 (a,b): banned(alpha,beta,1) is transpose of banned(beta,alpha,2)
banned(ik1,ik2,1) = .false.
banned(ik1,ik2,2) = .false.
enddo
enddo
enddo
!=============================================================
! ! mask is gen_i with (h1,s1),(h2,s2) removed
! call apply_hole(pmask, s2,h2, mask, ok, N_int)
! banned = .false.
!=============================================================
else
call apply_hole(pmask, s2,h2, mask, ok, N_int)