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trying to debug some psi_det_generators stuffs in fci_tc_bi

This commit is contained in:
eginer 2023-03-15 14:33:10 +01:00
parent a284f6f9d8
commit d1068047e8
5 changed files with 72 additions and 5 deletions

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@ -464,15 +464,15 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
do i = 1, fullinteresting(0) do i = 1, fullinteresting(0)
do k = 1, N_int do k = 1, N_int
fullminilist(k,1,i) = psi_det_sorted_tc(k,1,fullinteresting(i)) fullminilist(k,1,i) = psi_selectors(k,1,fullinteresting(i))
fullminilist(k,2,i) = psi_det_sorted_tc(k,2,fullinteresting(i)) fullminilist(k,2,i) = psi_selectors(k,2,fullinteresting(i))
enddo enddo
enddo enddo
do i = 1, interesting(0) do i = 1, interesting(0)
do k = 1, N_int do k = 1, N_int
minilist(k,1,i) = psi_det_sorted_tc(k,1,interesting(i)) minilist(k,1,i) = psi_selectors(k,1,interesting(i))
minilist(k,2,i) = psi_det_sorted_tc(k,2,interesting(i)) minilist(k,2,i) = psi_selectors(k,2,interesting(i))
enddo enddo
enddo enddo
@ -628,7 +628,10 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
negMask(i,2) = not(mask(i,2)) negMask(i,2) = not(mask(i,2))
end do end do
print*,'in selection '
do i = 1, N_sel do i = 1, N_sel
! call debug_det(det(1,1,i),N_int)
! print*,i,dabs(psi_selectors_coef_transp_tc(1,2,i) * psi_selectors_coef_transp_tc(1,1,i))
if(interesting(i) < 0) then if(interesting(i) < 0) then
stop 'prefetch interesting(i) and det(i)' stop 'prefetch interesting(i) and det(i)'
endif endif

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@ -31,6 +31,14 @@ END_PROVIDER
END_DOC END_DOC
psi_det_generators(1:N_int,1:2,1:N_det) = psi_det_sorted_tc(1:N_int,1:2,1:N_det) psi_det_generators(1:N_int,1:2,1:N_det) = psi_det_sorted_tc(1:N_int,1:2,1:N_det)
psi_coef_generators(1:N_det,1:N_states) = psi_coef_sorted_tc(1:N_det,1:N_states) psi_coef_generators(1:N_det,1:N_states) = psi_coef_sorted_tc(1:N_det,1:N_states)
integer :: i
! print*,'generators '
do i = 1, N_det
if(N_det.ne.1)then
print*,'writing generators'
write(33,*) psi_det_generators(1,1,i), psi_det_generators(1,2,i)
endif
enddo
END_PROVIDER END_PROVIDER

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@ -43,15 +43,27 @@ END_PROVIDER
do k=1,N_int do k=1,N_int
psi_selectors(k,1,i) = psi_det_sorted_tc(k,1,i) psi_selectors(k,1,i) = psi_det_sorted_tc(k,1,i)
psi_selectors(k,2,i) = psi_det_sorted_tc(k,2,i) psi_selectors(k,2,i) = psi_det_sorted_tc(k,2,i)
! psi_selectors(k,2,i) = psi_det(k,2,i)
! psi_selectors(k,2,i) = psi_det(k,2,i)
enddo enddo
enddo enddo
print*,'selectors '
do k=1,N_states do k=1,N_states
do i=1,N_det_selectors do i=1,N_det_selectors
psi_selectors_coef(i,k) = psi_coef_sorted_tc_gen(i,k) psi_selectors_coef(i,k) = psi_coef_sorted_tc_gen(i,k)
! psi_selectors_coef_tc(i,1,k) = psi_l_coef_bi_ortho(i,k)
! psi_selectors_coef_tc(i,2,k) = psi_r_coef_bi_ortho(i,k)
psi_selectors_coef_tc(i,1,k) = psi_l_coef_sorted_bi_ortho(i,k) psi_selectors_coef_tc(i,1,k) = psi_l_coef_sorted_bi_ortho(i,k)
psi_selectors_coef_tc(i,2,k) = psi_r_coef_sorted_bi_ortho(i,k) psi_selectors_coef_tc(i,2,k) = psi_r_coef_sorted_bi_ortho(i,k)
! call debug_det(psi_selectors(1,1,i),N_int)
if(N_det.ne.1)then
print*,'writing selectors'
write(34,*)psi_selectors(1,1,i),psi_selectors(1,2,i)
write(40,'(F10.7)')dabs(psi_selectors_coef_tc(i,1,1) * psi_selectors_coef_tc(i,2,1))
endif
! psi_selectors_coef_tc(i,1,k) = 1.d0 ! psi_selectors_coef_tc(i,1,k) = 1.d0
! psi_selectors_coef_tc(i,2,k) = 1.d0 ! psi_selectors_coef_tc(i,2,k) = 1.d0
enddo enddo
enddo enddo
@ -71,6 +83,9 @@ END_PROVIDER
psi_selectors_coef_transp_tc(k,1,i) = psi_selectors_coef_tc(i,1,k) psi_selectors_coef_transp_tc(k,1,i) = psi_selectors_coef_tc(i,1,k)
psi_selectors_coef_transp_tc(k,2,i) = psi_selectors_coef_tc(i,2,k) psi_selectors_coef_transp_tc(k,2,i) = psi_selectors_coef_tc(i,2,k)
enddo enddo
if(N_det.ne.1)then
write(41,'(F10.7)')dabs(psi_selectors_coef_transp_tc(1,1,i)*psi_selectors_coef_transp_tc(1,2,i))
endif
enddo enddo
END_PROVIDER END_PROVIDER

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@ -34,13 +34,19 @@ END_PROVIDER
END_DOC END_DOC
integer :: i,j,k integer :: i,j,k
integer, allocatable :: iorder(:) integer, allocatable :: iorder(:)
print *, 'providing psi_det_sorted_tc'
allocate ( iorder(N_det) ) allocate ( iorder(N_det) )
print*,'before '
do i=1,N_det do i=1,N_det
psi_average_norm_contrib_sorted_tc(i) = -psi_average_norm_contrib_tc(i) psi_average_norm_contrib_sorted_tc(i) = -psi_average_norm_contrib_tc(i)
iorder(i) = i iorder(i) = i
print*,i,iorder(i),psi_average_norm_contrib_sorted_tc(i)
enddo enddo
! call dsort(psi_average_norm_contrib_sorted_tc,iorder,N_det) call dsort(psi_average_norm_contrib_sorted_tc,iorder,N_det)
print*,'after '
do i=1,N_det do i=1,N_det
! iorder(i) = i
print*,i,iorder(i),psi_average_norm_contrib_sorted_tc(i)
do j=1,N_int do j=1,N_int
psi_det_sorted_tc(j,1,i) = psi_det(j,1,iorder(i)) psi_det_sorted_tc(j,1,i) = psi_det(j,1,iorder(i))
psi_det_sorted_tc(j,2,i) = psi_det(j,2,iorder(i)) psi_det_sorted_tc(j,2,i) = psi_det(j,2,iorder(i))
@ -67,6 +73,23 @@ END_PROVIDER
psi_det_sorted_tc_order(N_det+1:psi_det_size) = 0 psi_det_sorted_tc_order(N_det+1:psi_det_size) = 0
deallocate(iorder) deallocate(iorder)
logical :: pouet
pouet = .true.
do i = 1, N_det
if(psi_average_norm_contrib_sorted_tc(i) == 0.d0)then
pouet = .False.
exit
endif
enddo
if(pouet.and.N_det.ne.1)then
print*,'writing sorted'
do i = 1, N_det
! call debug_det(psi_det_sorted_tc(1,1,i),N_int)
print*,i,psi_average_norm_contrib_sorted_tc(i)
write(35,*)psi_det_sorted_tc(1,1,i),psi_det_sorted_tc(1,2,i)
enddo
endif
END_PROVIDER END_PROVIDER
@ -84,6 +107,21 @@ END_PROVIDER
psi_r_coef_sorted_bi_ortho(i,1) = psi_r_coef_bi_ortho(psi_det_sorted_tc_order(i),1) psi_r_coef_sorted_bi_ortho(i,1) = psi_r_coef_bi_ortho(psi_det_sorted_tc_order(i),1)
psi_l_coef_sorted_bi_ortho(i,1) = psi_l_coef_bi_ortho(psi_det_sorted_tc_order(i),1) psi_l_coef_sorted_bi_ortho(i,1) = psi_l_coef_bi_ortho(psi_det_sorted_tc_order(i),1)
enddo enddo
logical :: pouet
pouet = .true.
do i = 1, N_det
if(psi_l_coef_sorted_bi_ortho(i,1) == 0.d0)then
pouet = .False.
exit
endif
enddo
if(pouet.and.N_det.ne.1)then
print*,'psi_r_coef_sorted_bi_ortho'
do i = 1, N_det
print*,psi_r_coef_bi_ortho(psi_det_sorted_tc_order(i),1)
write(42,'(F10.7)')dabs(psi_r_coef_sorted_bi_ortho(i,1)*psi_l_coef_sorted_bi_ortho(i,1))
enddo
endif
END_PROVIDER END_PROVIDER

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@ -133,7 +133,10 @@
call bi_normalize(leigvec_tc_bi_orth,reigvec_tc_bi_orth,size(reigvec_tc_bi_orth,1),N_det,N_states) call bi_normalize(leigvec_tc_bi_orth,reigvec_tc_bi_orth,size(reigvec_tc_bi_orth,1),N_det,N_states)
print*,'leigvec_tc_bi_orth(1,1),reigvec_tc_bi_orth(1,1) = ',leigvec_tc_bi_orth(1,1),reigvec_tc_bi_orth(1,1) print*,'leigvec_tc_bi_orth(1,1),reigvec_tc_bi_orth(1,1) = ',leigvec_tc_bi_orth(1,1),reigvec_tc_bi_orth(1,1)
norm_ground_left_right_bi_orth = 0.d0 norm_ground_left_right_bi_orth = 0.d0
print*,'after diago'
do j = 1, N_det do j = 1, N_det
call debug_det(psi_det(1,1,j),N_int)
print*,j,dabs(leigvec_tc_bi_orth(j,1) * reigvec_tc_bi_orth(j,1))
norm_ground_left_right_bi_orth += leigvec_tc_bi_orth(j,1) * reigvec_tc_bi_orth(j,1) norm_ground_left_right_bi_orth += leigvec_tc_bi_orth(j,1) * reigvec_tc_bi_orth(j,1)
enddo enddo
print*,'norm l/r = ',norm_ground_left_right_bi_orth print*,'norm l/r = ',norm_ground_left_right_bi_orth