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some cleaning in slow and no slow tc routines
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eginer 2023-05-22 18:39:48 +02:00
parent daf8b1c3dc
commit fd051ae020
2 changed files with 3 additions and 4 deletions
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5
src/cipsi_tc_bi_ortho/selection.irp.f
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@ -868,7 +868,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
! <det|H(j)|psi_0> and transpose ! <det|H(j)|psi_0> and transpose
! ------------------------------------------- ! -------------------------------------------
! call htilde_mu_mat_bi_ortho_tot(det, det, N_int, Hii)
double precision :: hmono, htwoe, hthree double precision :: hmono, htwoe, hthree
call diag_htilde_mu_mat_fock_bi_ortho(N_int, det, hmono, htwoe, hthree, hii) call diag_htilde_mu_mat_fock_bi_ortho(N_int, det, hmono, htwoe, hthree, hii)
do istate = 1,N_states do istate = 1,N_states
@ -878,8 +877,8 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
psi_h_alpha = 0.d0 psi_h_alpha = 0.d0
alpha_h_psi = 0.d0 alpha_h_psi = 0.d0
do iii = 1, N_det_selectors do iii = 1, N_det_selectors
call htilde_mu_mat_bi_ortho_tot(psi_selectors(1,1,iii), det, N_int, i_h_alpha) call htilde_mu_mat_bi_ortho_tot_slow(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
call htilde_mu_mat_bi_ortho_tot(det, psi_selectors(1,1,iii), N_int, alpha_h_i) call htilde_mu_mat_bi_ortho_tot_slow(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
call get_excitation_degree(psi_selectors(1,1,iii), det,degree,N_int) call get_excitation_degree(psi_selectors(1,1,iii), det,degree,N_int)
if(degree == 0)then if(degree == 0)then
print*,'problem !!!' print*,'problem !!!'

2
src/tc_bi_ortho/tc_h_eigvectors.irp.f
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@ -215,7 +215,7 @@ end
allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag)) allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag))
do i = 1, N_det do i = 1, N_det
call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i)) call htilde_mu_mat_opt_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i))
enddo enddo
print*,'---------------------------------' print*,'---------------------------------'