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minor modifs in test_tc_bi_ortho.irp.f

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eginer 2023-01-21 12:21:31 +01:00
parent d0fecfa845
commit d07bbacd8c
1 changed files with 3 additions and 32 deletions
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31
src/tc_bi_ortho/test_tc_bi_ortho.irp.f
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@ -11,7 +11,7 @@ program tc_bi_ortho
touch read_wf touch read_wf
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
! call test_slater_tc_opt call test_slater_tc_opt
call timing_hij call timing_hij
end end
@ -25,44 +25,15 @@ subroutine test_slater_tc_opt
accu_d = 0.d0 accu_d = 0.d0
i_count = 0.d0 i_count = 0.d0
do i = 1, N_det do i = 1, N_det
! do i = 1,1
call diag_htilde_mu_mat_bi_ortho(N_int, psi_det(1,1,i), hmono, htwoe, htot)
call htilde_mu_mat_bi_ortho(psi_det(1,1,i), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call diag_htilde_mu_mat_fock_bi_ortho(N_int, psi_det(1,1,i), hnewmono, hnewtwoe, hnewthree, hnewtot)
! print*,hthree,hnewthree
! print*,htot,hnewtot,dabs(hnewtot-htot)
accu_d += dabs(htot-hnewtot)
if(dabs(htot-hnewtot).gt.1.d-8)then
print*,i
print*,htot,hnewtot,dabs(htot-hnewtot)
endif
! do j = 319,319
do j = 1,N_det do j = 1,N_det
if(i==j)cycle
integer :: degree
call get_excitation_degree(psi_det(1,1,j), psi_det(1,1,i),degree,N_int)
! if(degree .ne. 1)cycle
call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot) call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hnewmono, hnewtwoe, hnewthree, hnewtot) call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hnewmono, hnewtwoe, hnewthree, hnewtot)
! if(dabs(hthree).gt.1.d-15)then
if(dabs(htot).gt.1.d-15)then if(dabs(htot).gt.1.d-15)then
! if(dabs(htot-hnewtot).gt.1.d-8.or.dabs(htot-hnewtot).gt.dabs(htot))then
i_count += 1.D0 i_count += 1.D0
accu += dabs(htot-hnewtot) accu += dabs(htot-hnewtot)
! if(dabs(hthree-hnewthree).gt.1.d-8.or.dabs(hthree-hnewthree).gt.dabs(hthree))then
if(dabs(htot-hnewtot).gt.1.d-8.or.dabs(htot-hnewtot).gt.dabs(htot))then
print*,j,i,degree
call debug_det(psi_det(1,1,i),N_int)
call debug_det(psi_det(1,1,j),N_int)
print*,htot,hnewtot,dabs(htot-hnewtot)
! print*,hthree,hnewthree,dabs(hthree-hnewthree)
stop
endif
! print*,htot,hnewtot,dabs(htot-hnewtot)
endif endif
enddo enddo
enddo enddo
print*,'accu_d = ',accu_d/N_det
print*,'accu = ',accu/i_count print*,'accu = ',accu/i_count
end end