minor bug fixed in new mrpt2
This commit is contained in:
Emmanuel Giner
parent
35e4e5fde3
commit
3f11982d10
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@ -18,7 +18,7 @@ IRPF90_FLAGS : --ninja --align=32
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# 0 : Deactivate
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#
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[OPTION]
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MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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CACHE : 1 ; Enable cache_compile.py
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OPENMP : 1 ; Append OpenMP flags
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@ -74,8 +74,6 @@ program full_ci
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if(do_pt2_end)then
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print*,'Last iteration only to compute the PT2'
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! print*,'The thres'
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threshold_selectors = 1.d0
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threshold_generators = 0.999d0
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call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st)
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print *, 'Final step'
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@ -208,7 +208,261 @@ subroutine get_delta_e_dyall(det_1,det_2,delta_e_final)
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call give_holes_and_particles_in_active_space(det_1,det_2,n_holes_spin_act,n_particles_spin_act, &
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n_holes_act,n_particles_act,holes_active_list,particles_active_list)
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integer :: icount,icountbis
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integer :: hole_list_practical(2,elec_num_tab(1)), particle_list_practical(2,elec_num_tab(1))
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integer :: hole_list_practical(2,elec_num_tab(1)+elec_num_tab(2)), particle_list_practical(2,elec_num_tab(1)+elec_num_tab(2))
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icount = 0
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icountbis = 0
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do i = 1, n_holes_spin_act(1)
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icount += 1
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icountbis += 1
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hole_list_practical(1,icountbis) = 1
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hole_list_practical(2,icountbis) = holes_active_list(i,1)
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holes_active_list_spin_traced(icount) = holes_active_list(i,1)
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enddo
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do i = 1, n_holes_spin_act(2)
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icount += 1
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icountbis += 1
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hole_list_practical(1,icountbis) = 2
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hole_list_practical(2,icountbis) = holes_active_list(i,2)
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holes_active_list_spin_traced(icount) = holes_active_list(i,2)
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enddo
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if(icount .ne. n_holes_act) then
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print*,''
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print*, icount, n_holes_act
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print * , 'pb in holes_active_list_spin_traced !!'
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stop
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endif
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icount = 0
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icountbis = 0
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do i = 1, n_particles_spin_act(1)
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icount += 1
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icountbis += 1
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particle_list_practical(1,icountbis) = 1
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particle_list_practical(2,icountbis) = particles_active_list(i,1)
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particles_active_list_spin_traced(icount) = particles_active_list(i,1)
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enddo
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do i = 1, n_particles_spin_act(2)
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icount += 1
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icountbis += 1
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particle_list_practical(1,icountbis) = 2
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particle_list_practical(2,icountbis) = particles_active_list(i,2)
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particles_active_list_spin_traced(icount) = particles_active_list(i,2)
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enddo
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if(icount .ne. n_particles_act) then
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print*, icount, n_particles_act
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print * , 'pb in particles_active_list_spin_traced !!'
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stop
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endif
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integer :: i_hole_act, j_hole_act, k_hole_act
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integer :: i_particle_act, j_particle_act, k_particle_act
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integer :: ispin,jspin,kspin
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if (n_holes_act == 0 .and. n_particles_act == 1) then
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! i_particle_act = particles_active_list_spin_traced(1)
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! delta_e_act += one_creat_spin_trace(i_particle_act )
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ispin = particle_list_practical(1,1)
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i_particle_act = particle_list_practical(2,1)
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delta_e_act += one_creat(i_particle_act,ispin)
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else if (n_holes_act == 1 .and. n_particles_act == 0) then
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! i_hole_act = holes_active_list_spin_traced(1)
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! delta_e_act += one_anhil_spin_trace(i_hole_act )
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ispin = hole_list_practical(1,1)
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i_hole_act = hole_list_practical(2,1)
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delta_e_act += one_anhil(i_hole_act , ispin)
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else if (n_holes_act == 1 .and. n_particles_act == 1) then
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! i_hole_act = holes_active_list_spin_traced(1)
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! i_particle_act = particles_active_list_spin_traced(1)
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! delta_e_act += one_anhil_one_creat_spin_trace(i_hole_act,i_particle_act)
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! first hole
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ispin = hole_list_practical(1,1)
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i_hole_act = hole_list_practical(2,1)
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! first particle
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jspin = particle_list_practical(1,1)
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i_particle_act = particle_list_practical(2,1)
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delta_e_act += one_anhil_one_creat(i_particle_act,i_hole_act,jspin,ispin)
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else if (n_holes_act == 2 .and. n_particles_act == 0) then
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! i_hole_act = holes_active_list_spin_traced(1)
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! j_hole_act = holes_active_list_spin_traced(1)
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! delta_e_act += two_anhil_spin_trace(i_hole_act,j_hole_act)
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ispin = hole_list_practical(1,1)
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i_hole_act = hole_list_practical(2,1)
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jspin = hole_list_practical(1,2)
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j_hole_act = hole_list_practical(2,2)
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delta_e_act += two_anhil(i_hole_act,j_hole_act,ispin,jspin)
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else if (n_holes_act == 0 .and. n_particles_act == 2) then
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! i_particle_act = particles_active_list_spin_traced(1)
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! j_particle_act = particles_active_list_spin_traced(2)
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! delta_e_act += two_creat_spin_trace(i_particle_act,j_particle_act)
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ispin = particle_list_practical(1,1)
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i_particle_act = particle_list_practical(2,1)
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jspin = particle_list_practical(1,2)
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j_particle_act = particle_list_practical(2,2)
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delta_e_act += two_creat(i_particle_act,j_particle_act,ispin,jspin)
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else if (n_holes_act == 2 .and. n_particles_act == 1) then
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! i_hole_act = holes_active_list_spin_traced(1)
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! j_hole_act = holes_active_list_spin_traced(2)
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! i_particle_act = particles_active_list_spin_traced(1)
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! print*, 'i_hole_act,j_hole_act,i_particle_act'
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! print*, i_hole_act,j_hole_act,i_particle_act
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! print*, two_anhil_one_creat_spin_trace(i_hole_act,j_hole_act,i_particle_act)
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! delta_e_act += two_anhil_one_creat_spin_trace(i_hole_act,j_hole_act,i_particle_act)
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! first hole
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ispin = hole_list_practical(1,1)
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i_hole_act = hole_list_practical(2,1)
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! second hole
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jspin = hole_list_practical(1,2)
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j_hole_act = hole_list_practical(2,2)
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! first particle
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kspin = particle_list_practical(1,1)
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i_particle_act = particle_list_practical(2,1)
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delta_e_act += two_anhil_one_creat(i_particle_act,i_hole_act,j_hole_act,kspin,ispin,jspin)
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else if (n_holes_act == 1 .and. n_particles_act == 2) then
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! i_hole_act = holes_active_list_spin_traced(1)
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! i_particle_act = particles_active_list_spin_traced(1)
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! j_particle_act = particles_active_list_spin_traced(2)
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! delta_e_act += two_creat_one_anhil_spin_trace(i_hole_act,i_particle_act,j_particle_act)
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! first hole
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ispin = hole_list_practical(1,1)
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i_hole_act = hole_list_practical(2,1)
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! first particle
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jspin = particle_list_practical(1,1)
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i_particle_act = particle_list_practical(2,1)
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! second particle
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kspin = particle_list_practical(1,2)
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j_particle_act = particle_list_practical(2,2)
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delta_e_act += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,jspin,kspin,ispin)
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else if (n_holes_act == 3 .and. n_particles_act == 0) then
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! i_hole_act = holes_active_list_spin_traced(1)
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! j_hole_act = holes_active_list_spin_traced(2)
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! k_hole_act = holes_active_list_spin_traced(3)
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! delta_e_act += three_anhil_spin_trace(i_hole_act,j_hole_act,k_hole_act)
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! first hole
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ispin = hole_list_practical(1,1)
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i_hole_act = hole_list_practical(2,1)
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! second hole
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jspin = hole_list_practical(1,2)
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j_hole_act = hole_list_practical(2,2)
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! third hole
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kspin = hole_list_practical(1,3)
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k_hole_act = hole_list_practical(2,3)
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delta_e_act += three_anhil(i_hole_act,j_hole_act,k_hole_act,ispin,jspin,kspin)
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else if (n_holes_act == 0 .and. n_particles_act == 3) then
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! i_particle_act = particles_active_list_spin_traced(1)
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! j_particle_act = particles_active_list_spin_traced(2)
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! k_particle_act = particles_active_list_spin_traced(3)
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! delta_e_act += three_creat_spin_trace(i_particle_act,j_particle_act,k_particle_act)
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! first particle
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ispin = particle_list_practical(1,1)
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i_particle_act = particle_list_practical(2,1)
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! second particle
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jspin = particle_list_practical(1,2)
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j_particle_act = particle_list_practical(2,2)
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! second particle
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kspin = particle_list_practical(1,3)
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k_particle_act = particle_list_practical(2,3)
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delta_e_act += three_creat(i_particle_act,j_particle_act,k_particle_act,ispin,jspin,kspin)
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else if (n_holes_act .ge. 2 .and. n_particles_act .ge.2) then
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delta_e_act = -10000000.d0
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endif
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!print*, 'one_anhil_spin_trace'
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!print*, one_anhil_spin_trace(1), one_anhil_spin_trace(2)
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delta_e_final = delta_e_act + delta_e_inactive - delta_e_virt
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!if(delta_e_final .le. -100d0.or.delta_e_final > 0.d0 .or. delta_e_final == 0.d0)then
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!if(delta_e_final == 0.d0)then
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if(.False.)then
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call debug_det(det_1,N_int)
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call debug_det(det_2,N_int)
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print*, 'n_holes_act,n_particles_act'
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print*, n_holes_act,n_particles_act
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print*, 'delta_e_act,delta_e_inactive,delta_e_vir'
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print*, delta_e_act,delta_e_inactive,delta_e_virt
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delta_e_final = -1000.d0
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!stop
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endif
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end
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subroutine get_delta_e_dyall_verbose(det_1,det_2,delta_e_final)
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implicit none
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use bitmasks
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double precision, intent(out) :: delta_e_final
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integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
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integer :: i,j,k,l
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integer :: n_holes_spin(2)
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integer :: n_holes
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integer :: holes_list(N_int*bit_kind_size,2)
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double precision :: delta_e_inactive
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integer :: i_hole_inact
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call give_holes_in_inactive_space(det_2,n_holes_spin,n_holes,holes_list)
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delta_e_inactive = 0.d0
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do i = 1, n_holes_spin(1)
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i_hole_inact = holes_list(i,1)
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delta_e_inactive += fock_core_inactive_total_spin_trace(i_hole_inact)
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enddo
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do i = 1, n_holes_spin(2)
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i_hole_inact = holes_list(i,2)
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delta_e_inactive += fock_core_inactive_total_spin_trace(i_hole_inact)
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enddo
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double precision :: delta_e_virt
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integer :: i_part_virt
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integer :: n_particles_spin(2)
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integer :: n_particles
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integer :: particles_list(N_int*bit_kind_size,2)
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call give_particles_in_virt_space(det_2,n_particles_spin,n_particles,particles_list)
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delta_e_virt = 0.d0
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do i = 1, n_particles_spin(1)
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i_part_virt = particles_list(i,1)
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delta_e_virt += fock_virt_total_spin_trace(i_part_virt)
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enddo
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do i = 1, n_particles_spin(2)
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i_part_virt = particles_list(i,2)
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delta_e_virt += fock_virt_total_spin_trace(i_part_virt)
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enddo
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integer :: n_holes_spin_act(2),n_particles_spin_act(2)
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integer :: n_holes_act,n_particles_act
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integer :: holes_active_list(2*n_act_orb,2)
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integer :: holes_active_list_spin_traced(4*n_act_orb)
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integer :: particles_active_list(2*n_act_orb,2)
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integer :: particles_active_list_spin_traced(4*n_act_orb)
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double precision :: delta_e_act
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delta_e_act = 0.d0
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call give_holes_and_particles_in_active_space(det_1,det_2,n_holes_spin_act,n_particles_spin_act, &
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n_holes_act,n_particles_act,holes_active_list,particles_active_list)
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integer :: icount,icountbis
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integer :: hole_list_practical(2,elec_num_tab(1)+elec_num_tab(2)), particle_list_practical(2,elec_num_tab(1)+elec_num_tab(2))
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icount = 0
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icountbis = 0
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do i = 1, n_holes_spin_act(1)
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@ -385,22 +639,14 @@ subroutine get_delta_e_dyall(det_1,det_2,delta_e_final)
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delta_e_final = delta_e_act + delta_e_inactive - delta_e_virt
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if(delta_e_final .le. -100d0.or.delta_e_final > 0.d0)then
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!if(delta_e_final .le. -100d0.or.delta_e_final > 0.d0 .or. delta_e_final == 0.d0)then
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!if(delta_e_final == 0.d0)then
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call debug_det(det_1,N_int)
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call debug_det(det_2,N_int)
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print*, 'n_holes_act,n_particles_act'
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print*, n_holes_act,n_particles_act
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print*, 'delta_e_act,delta_e_inactive,delta_e_vir'
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print*, delta_e_act,delta_e_inactive,delta_e_virt
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stop
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endif
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!if(delta_e_final > 0.d0)then
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!print*, delta_e_final
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!stop
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!endif
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delta_e_final = -1000.d0
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end
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@ -42,6 +42,12 @@ subroutine i_H_psi_pert_new_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,
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i_H_psi_array(1) = i_H_psi_array(1) + coef(i_in_coef,1)*hij
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call get_delta_e_dyall(keys(1,1,i_in_key),key,delta_e_final)
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if(delta_e_final == 0.d0)then
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call get_delta_e_dyall_verbose(keys(1,1,i_in_key),key,delta_e_final)
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call debug_det(keys(1,1,i_in_key),N_int)
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call debug_det(key,N_int)
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stop
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endif
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coef_pert += coef(i_in_coef,1)*hij / delta_e_final
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! print*, 'delta_e_final = ',delta_e_final
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