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This commit is contained in:
Anthony Scemama 2016-11-04 17:34:05 +01:00
parent a592143744
commit 225c1f607e
4 changed files with 17 additions and 61 deletions
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61
plugins/MRPT_Utils/psi_active_prov.irp.f
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@ -182,7 +182,11 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
double precision :: delta_e_inactive(N_states)
integer :: i_hole_inact
call get_excitation_degree(det_1,det_2,degree,N_int)
if(degree>2)then
delta_e_final = -1.d+10
return
endif
call give_holes_in_inactive_space(det_2,n_holes_spin,n_holes,holes_list)
delta_e_inactive = 0.d0
@ -307,32 +311,11 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
else if (n_holes_act == 1 .and. n_particles_act == 0) then
ispin = hole_list_practical(1,1)
i_hole_act = hole_list_practical(2,1)
! call get_excitation_degree(det_1,det_2,degree,N_int)
! if(degree == 1)then
! call get_excitation(det_1,det_2,exc,degree,phase,N_int)
! call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
! i_hole = list_act_reverse(h1)
! i_part = list_virt_reverse(p1)
! do i_state = 1, N_states
! if(isnan(one_creat_virt(i_hole,i_part,i_state)))then
! print*, i_hole,i_part,i_state
! call debug_det(det_1,N_int)
! call debug_det(det_2,N_int)
! stop
! endif
! delta_e_act(i_state) += one_creat_virt(i_hole,i_part,i_state)
! enddo
! else if (degree == 2)then
do i_state = 1, N_states
delta_e_act(i_state) += one_anhil(i_hole_act , ispin,i_state)
enddo
! endif
else if (n_holes_act == 1 .and. n_particles_act == 1) then
! i_hole_act = holes_active_list_spin_traced(1)
! i_particle_act = particles_active_list_spin_traced(1)
! delta_e_act += one_anhil_one_creat_spin_trace(i_hole_act,i_particle_act)
! first hole
ispin = hole_list_practical(1,1)
i_hole_act = hole_list_practical(2,1)
@ -344,9 +327,6 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
enddo
else if (n_holes_act == 2 .and. n_particles_act == 0) then
! i_hole_act = holes_active_list_spin_traced(1)
! j_hole_act = holes_active_list_spin_traced(1)
! delta_e_act += two_anhil_spin_trace(i_hole_act,j_hole_act)
ispin = hole_list_practical(1,1)
i_hole_act = hole_list_practical(2,1)
jspin = hole_list_practical(1,2)
@ -356,9 +336,6 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
enddo
else if (n_holes_act == 0 .and. n_particles_act == 2) then
! i_particle_act = particles_active_list_spin_traced(1)
! j_particle_act = particles_active_list_spin_traced(2)
! delta_e_act += two_creat_spin_trace(i_particle_act,j_particle_act)
ispin = particle_list_practical(1,1)
i_particle_act = particle_list_practical(2,1)
jspin = particle_list_practical(1,2)
@ -368,14 +345,6 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
enddo
else if (n_holes_act == 2 .and. n_particles_act == 1) then
! i_hole_act = holes_active_list_spin_traced(1)
! j_hole_act = holes_active_list_spin_traced(2)
! i_particle_act = particles_active_list_spin_traced(1)
! print*, 'i_hole_act,j_hole_act,i_particle_act'
! print*, i_hole_act,j_hole_act,i_particle_act
! print*, two_anhil_one_creat_spin_trace(i_hole_act,j_hole_act,i_particle_act)
! delta_e_act += two_anhil_one_creat_spin_trace(i_hole_act,j_hole_act,i_particle_act)
! first hole
ispin = hole_list_practical(1,1)
i_hole_act = hole_list_practical(2,1)
@ -390,11 +359,6 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
enddo
else if (n_holes_act == 1 .and. n_particles_act == 2) then
! i_hole_act = holes_active_list_spin_traced(1)
! i_particle_act = particles_active_list_spin_traced(1)
! j_particle_act = particles_active_list_spin_traced(2)
! delta_e_act += two_creat_one_anhil_spin_trace(i_hole_act,i_particle_act,j_particle_act)
! first hole
ispin = hole_list_practical(1,1)
i_hole_act = hole_list_practical(2,1)
@ -410,11 +374,6 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
enddo
else if (n_holes_act == 3 .and. n_particles_act == 0) then
! i_hole_act = holes_active_list_spin_traced(1)
! j_hole_act = holes_active_list_spin_traced(2)
! k_hole_act = holes_active_list_spin_traced(3)
! delta_e_act += three_anhil_spin_trace(i_hole_act,j_hole_act,k_hole_act)
! first hole
ispin = hole_list_practical(1,1)
i_hole_act = hole_list_practical(2,1)
@ -429,10 +388,6 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
enddo
else if (n_holes_act == 0 .and. n_particles_act == 3) then
! i_particle_act = particles_active_list_spin_traced(1)
! j_particle_act = particles_active_list_spin_traced(2)
! k_particle_act = particles_active_list_spin_traced(3)
! delta_e_act += three_creat_spin_trace(i_particle_act,j_particle_act,k_particle_act)
! first particle
ispin = particle_list_practical(1,1)
i_particle_act = particle_list_practical(2,1)
@ -442,7 +397,6 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
! second particle
kspin = particle_list_practical(1,3)
k_particle_act = particle_list_practical(2,3)
do i_state = 1, N_states
delta_e_act(i_state) += three_creat(i_particle_act,j_particle_act,k_particle_act,ispin,jspin,kspin,i_state)
enddo
@ -464,12 +418,8 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
! delta_e_act(i_state) += one_anhil_one_creat_inact_virt(i_hole,i_part,i_state)
enddo
endif
else if (n_holes_act .ge. 2 .and. n_particles_act .ge.2) then
delta_e_act = -10000000.d0
endif
!print*, 'one_anhil_spin_trace'
@ -479,6 +429,7 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
do i_state = 1, n_states
delta_e_final(i_state) = delta_e_act(i_state) + delta_e_inactive(i_state) - delta_e_virt(i_state)
enddo
!write(*,'(100(f16.10,X))'), delta_e_final(1) , delta_e_act(1) , delta_e_inactive(1) , delta_e_virt(1)
end

8
plugins/Perturbation/pt2_new.irp.f
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@ -32,6 +32,7 @@ subroutine i_H_psi_pert_new_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,
coef_pert = 0.d0
call filter_connected_i_H_psi0(keys,key,Nint,N_minilist,idx)
double precision :: coef_array(Nstate)
if (Nstate == 1) then
do ii=1,idx(0)
@ -40,8 +41,11 @@ subroutine i_H_psi_pert_new_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,
!DIR$ FORCEINLINE
call i_H_j(keys(1,1,i_in_key),key,Nint,hij)
i_H_psi_array(1) = i_H_psi_array(1) + coef(i_in_coef,1)*hij
call get_delta_e_dyall(keys(1,1,i_in_key),key,delta_e_final)
do i = 1, Nstate
coef_array(i) = coef(i_in_coef,i)
enddo
call get_delta_e_dyall(keys(1,1,i_in_key),key,coef_array,hij,delta_e_final)
coef_pert += coef(i_in_coef,1)*hij / delta_e_final
enddo
if (coef_pert * i_H_psi_array(1) > 0.d0)then

4
src/Davidson/diagonalization_hs2.irp.f
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@ -305,10 +305,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
endif
enddo
write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3,X))') iter, to_print(1:3,1:N_st)
write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3))') iter, to_print(1:3,1:N_st)
call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
do k=1,N_st
if (residual_norm(k) > 1.e4) then
if (residual_norm(k) > 1.e8) then
print *, ''
stop 'Davidson failed'
endif

5
src/Davidson/u0Hu0.irp.f
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@ -209,7 +209,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
integer, external :: align_double
integer :: blockb, blockb2, istep
double precision :: ave_workload, workload
double precision :: ave_workload, workload, target_workload_inv
integer(ZMQ_PTR) :: handler
@ -250,6 +250,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
end do
enddo
ave_workload = ave_workload/dble(shortcut(0,1))
target_workload_inv = 0.001d0/ave_workload
do sh=1,shortcut(0,1),1
@ -259,7 +260,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
workload += (shortcut(j+1,2) - shortcut(j, 2))**2
end do
end do
istep = 1+ int(0.5d0*workload/ave_workload)
istep = 1+ int(workload*target_workload_inv)
do blockb2=0, istep-1
call davidson_add_task(handler, sh, blockb2, istep)
enddo