mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-03 20:54:00 +01:00
minor bug fixed in new mrpt2
This commit is contained in:
Emmanuel Giner
parent
35e4e5fde3
commit
3f11982d10
@ -18,7 +18,7 @@ IRPF90_FLAGS : --ninja --align=32
|
||||
# 0 : Deactivate
|
||||
#
|
||||
[OPTION]
|
||||
MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
||||
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
||||
CACHE : 1 ; Enable cache_compile.py
|
||||
OPENMP : 1 ; Append OpenMP flags
|
||||
|
||||
|
||||
@ -74,8 +74,6 @@ program full_ci
|
||||
if(do_pt2_end)then
|
||||
print*,'Last iteration only to compute the PT2'
|
||||
! print*,'The thres'
|
||||
threshold_selectors = 1.d0
|
||||
threshold_generators = 0.999d0
|
||||
call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st)
|
||||
|
||||
print *, 'Final step'
|
||||
|
||||
@ -208,7 +208,261 @@ subroutine get_delta_e_dyall(det_1,det_2,delta_e_final)
|
||||
call give_holes_and_particles_in_active_space(det_1,det_2,n_holes_spin_act,n_particles_spin_act, &
|
||||
n_holes_act,n_particles_act,holes_active_list,particles_active_list)
|
||||
integer :: icount,icountbis
|
||||
integer :: hole_list_practical(2,elec_num_tab(1)), particle_list_practical(2,elec_num_tab(1))
|
||||
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))
|
||||
icount = 0
|
||||
icountbis = 0
|
||||
do i = 1, n_holes_spin_act(1)
|
||||
icount += 1
|
||||
icountbis += 1
|
||||
hole_list_practical(1,icountbis) = 1
|
||||
hole_list_practical(2,icountbis) = holes_active_list(i,1)
|
||||
holes_active_list_spin_traced(icount) = holes_active_list(i,1)
|
||||
enddo
|
||||
do i = 1, n_holes_spin_act(2)
|
||||
icount += 1
|
||||
icountbis += 1
|
||||
hole_list_practical(1,icountbis) = 2
|
||||
hole_list_practical(2,icountbis) = holes_active_list(i,2)
|
||||
holes_active_list_spin_traced(icount) = holes_active_list(i,2)
|
||||
enddo
|
||||
if(icount .ne. n_holes_act) then
|
||||
print*,''
|
||||
print*, icount, n_holes_act
|
||||
print * , 'pb in holes_active_list_spin_traced !!'
|
||||
stop
|
||||
endif
|
||||
|
||||
icount = 0
|
||||
icountbis = 0
|
||||
do i = 1, n_particles_spin_act(1)
|
||||
icount += 1
|
||||
icountbis += 1
|
||||
particle_list_practical(1,icountbis) = 1
|
||||
particle_list_practical(2,icountbis) = particles_active_list(i,1)
|
||||
particles_active_list_spin_traced(icount) = particles_active_list(i,1)
|
||||
enddo
|
||||
do i = 1, n_particles_spin_act(2)
|
||||
icount += 1
|
||||
icountbis += 1
|
||||
particle_list_practical(1,icountbis) = 2
|
||||
particle_list_practical(2,icountbis) = particles_active_list(i,2)
|
||||
particles_active_list_spin_traced(icount) = particles_active_list(i,2)
|
||||
enddo
|
||||
if(icount .ne. n_particles_act) then
|
||||
print*, icount, n_particles_act
|
||||
print * , 'pb in particles_active_list_spin_traced !!'
|
||||
stop
|
||||
endif
|
||||
|
||||
|
||||
integer :: i_hole_act, j_hole_act, k_hole_act
|
||||
integer :: i_particle_act, j_particle_act, k_particle_act
|
||||
|
||||
|
||||
integer :: ispin,jspin,kspin
|
||||
if (n_holes_act == 0 .and. n_particles_act == 1) then
|
||||
! i_particle_act = particles_active_list_spin_traced(1)
|
||||
! delta_e_act += one_creat_spin_trace(i_particle_act )
|
||||
ispin = particle_list_practical(1,1)
|
||||
i_particle_act = particle_list_practical(2,1)
|
||||
delta_e_act += one_creat(i_particle_act,ispin)
|
||||
|
||||
else if (n_holes_act == 1 .and. n_particles_act == 0) then
|
||||
! i_hole_act = holes_active_list_spin_traced(1)
|
||||
! delta_e_act += one_anhil_spin_trace(i_hole_act )
|
||||
ispin = hole_list_practical(1,1)
|
||||
i_hole_act = hole_list_practical(2,1)
|
||||
delta_e_act += one_anhil(i_hole_act , ispin)
|
||||
|
||||
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)
|
||||
! first particle
|
||||
jspin = particle_list_practical(1,1)
|
||||
i_particle_act = particle_list_practical(2,1)
|
||||
delta_e_act += one_anhil_one_creat(i_particle_act,i_hole_act,jspin,ispin)
|
||||
|
||||
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)
|
||||
j_hole_act = hole_list_practical(2,2)
|
||||
delta_e_act += two_anhil(i_hole_act,j_hole_act,ispin,jspin)
|
||||
|
||||
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)
|
||||
j_particle_act = particle_list_practical(2,2)
|
||||
delta_e_act += two_creat(i_particle_act,j_particle_act,ispin,jspin)
|
||||
|
||||
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)
|
||||
! second hole
|
||||
jspin = hole_list_practical(1,2)
|
||||
j_hole_act = hole_list_practical(2,2)
|
||||
! first particle
|
||||
kspin = particle_list_practical(1,1)
|
||||
i_particle_act = particle_list_practical(2,1)
|
||||
delta_e_act += two_anhil_one_creat(i_particle_act,i_hole_act,j_hole_act,kspin,ispin,jspin)
|
||||
|
||||
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)
|
||||
! first particle
|
||||
jspin = particle_list_practical(1,1)
|
||||
i_particle_act = particle_list_practical(2,1)
|
||||
! second particle
|
||||
kspin = particle_list_practical(1,2)
|
||||
j_particle_act = particle_list_practical(2,2)
|
||||
|
||||
delta_e_act += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,jspin,kspin,ispin)
|
||||
|
||||
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)
|
||||
! second hole
|
||||
jspin = hole_list_practical(1,2)
|
||||
j_hole_act = hole_list_practical(2,2)
|
||||
! third hole
|
||||
kspin = hole_list_practical(1,3)
|
||||
k_hole_act = hole_list_practical(2,3)
|
||||
delta_e_act += three_anhil(i_hole_act,j_hole_act,k_hole_act,ispin,jspin,kspin)
|
||||
|
||||
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)
|
||||
! second particle
|
||||
jspin = particle_list_practical(1,2)
|
||||
j_particle_act = particle_list_practical(2,2)
|
||||
! second particle
|
||||
kspin = particle_list_practical(1,3)
|
||||
k_particle_act = particle_list_practical(2,3)
|
||||
|
||||
delta_e_act += three_creat(i_particle_act,j_particle_act,k_particle_act,ispin,jspin,kspin)
|
||||
|
||||
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'
|
||||
!print*, one_anhil_spin_trace(1), one_anhil_spin_trace(2)
|
||||
|
||||
|
||||
delta_e_final = delta_e_act + delta_e_inactive - delta_e_virt
|
||||
!if(delta_e_final .le. -100d0.or.delta_e_final > 0.d0 .or. delta_e_final == 0.d0)then
|
||||
!if(delta_e_final == 0.d0)then
|
||||
if(.False.)then
|
||||
call debug_det(det_1,N_int)
|
||||
call debug_det(det_2,N_int)
|
||||
print*, 'n_holes_act,n_particles_act'
|
||||
print*, n_holes_act,n_particles_act
|
||||
print*, 'delta_e_act,delta_e_inactive,delta_e_vir'
|
||||
print*, delta_e_act,delta_e_inactive,delta_e_virt
|
||||
delta_e_final = -1000.d0
|
||||
!stop
|
||||
|
||||
endif
|
||||
|
||||
end
|
||||
|
||||
subroutine get_delta_e_dyall_verbose(det_1,det_2,delta_e_final)
|
||||
implicit none
|
||||
use bitmasks
|
||||
double precision, intent(out) :: delta_e_final
|
||||
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
||||
integer :: i,j,k,l
|
||||
|
||||
integer :: n_holes_spin(2)
|
||||
integer :: n_holes
|
||||
integer :: holes_list(N_int*bit_kind_size,2)
|
||||
|
||||
|
||||
double precision :: delta_e_inactive
|
||||
integer :: i_hole_inact
|
||||
|
||||
call give_holes_in_inactive_space(det_2,n_holes_spin,n_holes,holes_list)
|
||||
delta_e_inactive = 0.d0
|
||||
do i = 1, n_holes_spin(1)
|
||||
i_hole_inact = holes_list(i,1)
|
||||
delta_e_inactive += fock_core_inactive_total_spin_trace(i_hole_inact)
|
||||
enddo
|
||||
|
||||
do i = 1, n_holes_spin(2)
|
||||
i_hole_inact = holes_list(i,2)
|
||||
delta_e_inactive += fock_core_inactive_total_spin_trace(i_hole_inact)
|
||||
enddo
|
||||
|
||||
double precision :: delta_e_virt
|
||||
integer :: i_part_virt
|
||||
integer :: n_particles_spin(2)
|
||||
integer :: n_particles
|
||||
integer :: particles_list(N_int*bit_kind_size,2)
|
||||
|
||||
call give_particles_in_virt_space(det_2,n_particles_spin,n_particles,particles_list)
|
||||
delta_e_virt = 0.d0
|
||||
do i = 1, n_particles_spin(1)
|
||||
i_part_virt = particles_list(i,1)
|
||||
delta_e_virt += fock_virt_total_spin_trace(i_part_virt)
|
||||
enddo
|
||||
|
||||
do i = 1, n_particles_spin(2)
|
||||
i_part_virt = particles_list(i,2)
|
||||
delta_e_virt += fock_virt_total_spin_trace(i_part_virt)
|
||||
enddo
|
||||
|
||||
|
||||
integer :: n_holes_spin_act(2),n_particles_spin_act(2)
|
||||
integer :: n_holes_act,n_particles_act
|
||||
integer :: holes_active_list(2*n_act_orb,2)
|
||||
integer :: holes_active_list_spin_traced(4*n_act_orb)
|
||||
integer :: particles_active_list(2*n_act_orb,2)
|
||||
integer :: particles_active_list_spin_traced(4*n_act_orb)
|
||||
double precision :: delta_e_act
|
||||
delta_e_act = 0.d0
|
||||
call give_holes_and_particles_in_active_space(det_1,det_2,n_holes_spin_act,n_particles_spin_act, &
|
||||
n_holes_act,n_particles_act,holes_active_list,particles_active_list)
|
||||
integer :: icount,icountbis
|
||||
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))
|
||||
icount = 0
|
||||
icountbis = 0
|
||||
do i = 1, n_holes_spin_act(1)
|
||||
@ -385,22 +639,14 @@ subroutine get_delta_e_dyall(det_1,det_2,delta_e_final)
|
||||
|
||||
|
||||
delta_e_final = delta_e_act + delta_e_inactive - delta_e_virt
|
||||
if(delta_e_final .le. -100d0.or.delta_e_final > 0.d0)then
|
||||
!if(delta_e_final .le. -100d0.or.delta_e_final > 0.d0 .or. delta_e_final == 0.d0)then
|
||||
!if(delta_e_final == 0.d0)then
|
||||
call debug_det(det_1,N_int)
|
||||
call debug_det(det_2,N_int)
|
||||
print*, 'n_holes_act,n_particles_act'
|
||||
print*, n_holes_act,n_particles_act
|
||||
print*, 'delta_e_act,delta_e_inactive,delta_e_vir'
|
||||
print*, delta_e_act,delta_e_inactive,delta_e_virt
|
||||
stop
|
||||
|
||||
endif
|
||||
|
||||
|
||||
|
||||
!if(delta_e_final > 0.d0)then
|
||||
!print*, delta_e_final
|
||||
!stop
|
||||
!endif
|
||||
delta_e_final = -1000.d0
|
||||
|
||||
end
|
||||
|
||||
@ -42,6 +42,12 @@ subroutine i_H_psi_pert_new_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,
|
||||
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)
|
||||
|
||||
if(delta_e_final == 0.d0)then
|
||||
call get_delta_e_dyall_verbose(keys(1,1,i_in_key),key,delta_e_final)
|
||||
call debug_det(keys(1,1,i_in_key),N_int)
|
||||
call debug_det(key,N_int)
|
||||
stop
|
||||
endif
|
||||
coef_pert += coef(i_in_coef,1)*hij / delta_e_final
|
||||
! print*, 'delta_e_final = ',delta_e_final
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user