2014-06-11 00:44:07 +02:00
|
|
|
program cisd_sc2_selected
|
|
|
|
|
implicit none
|
|
|
|
|
integer :: i,k
|
|
|
|
|
use bitmasks
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:),E_old(:)
|
|
|
|
|
integer :: N_st, iter,degree
|
|
|
|
|
character*(64) :: perturbation
|
|
|
|
|
N_st = N_states
|
|
|
|
|
allocate (pt2(N_st), norm_pert(N_st), H_pert_diag(N_st),E_old(N_st))
|
|
|
|
|
|
|
|
|
|
pt2 = 1.d0
|
|
|
|
|
perturbation = "epstein_nesbet_sc2_projected"
|
|
|
|
|
E_old(1) = HF_energy
|
2016-02-19 00:20:28 +01:00
|
|
|
threshold_davidson = 1.d-6
|
2014-06-11 00:44:07 +02:00
|
|
|
|
|
|
|
|
do while (maxval(abs(pt2(1:N_st))) > 1.d-4)
|
|
|
|
|
print*,'----'
|
|
|
|
|
print*,''
|
|
|
|
|
call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st)
|
|
|
|
|
! soft_touch det_connections
|
|
|
|
|
call diagonalize_CI_SC2
|
|
|
|
|
print *, 'N_det = ', N_det
|
|
|
|
|
do i = 1, N_st
|
|
|
|
|
print*,'state ',i
|
|
|
|
|
print *, 'PT2(SC2) = ', pt2(i)
|
|
|
|
|
print *, 'E(SC2) = ', CI_SC2_energy(i)
|
|
|
|
|
print *, 'E_before(SC2)+PT2(SC2) = ', (E_old(i)+pt2(i))
|
|
|
|
|
if(i==1)then
|
|
|
|
|
print *, 'E(SC2)+PT2(projctd)SC2 = ', (E_old(i)+H_pert_diag(i))
|
|
|
|
|
endif
|
|
|
|
|
E_old(i) = CI_SC2_energy(i)
|
|
|
|
|
enddo
|
|
|
|
|
! print *, 'E corr = ', (E_old(1)) - HF_energy
|
|
|
|
|
enddo
|
|
|
|
|
pt2 = 0.d0
|
|
|
|
|
call H_apply_PT2(pt2, norm_pert, H_pert_diag, N_st)
|
2016-02-19 00:20:28 +01:00
|
|
|
threshold_davidson = 1.d-10
|
|
|
|
|
touch threshold_davidson davidson_criterion
|
2014-06-11 00:44:07 +02:00
|
|
|
do i = 1, N_st
|
|
|
|
|
max = 0.d0
|
|
|
|
|
|
|
|
|
|
print*,''
|
|
|
|
|
print*,'-------------'
|
|
|
|
|
print*,'for state ',i
|
|
|
|
|
print*,''
|
|
|
|
|
do k = 1, N_det
|
|
|
|
|
if(dabs(psi_coef(k,i)).gt.max)then
|
|
|
|
|
max = dabs(psi_coef(k,i))
|
|
|
|
|
imax = k
|
|
|
|
|
endif
|
|
|
|
|
enddo
|
|
|
|
|
double precision :: max
|
|
|
|
|
integer :: imax
|
|
|
|
|
print *, 'PT2(SC2) = ', pt2(i)
|
|
|
|
|
print *, 'E(SC2) = ', CI_SC2_energy(i)
|
|
|
|
|
print *, 'E_before(SC2)+PT2(SC2) = ', (CI_SC2_energy(i)+pt2(i))
|
|
|
|
|
if(i==1)then
|
|
|
|
|
print *, 'E(SC2)+PT2(projctd)SC2 = ', (CI_SC2_energy(i)+H_pert_diag(i))
|
|
|
|
|
endif
|
|
|
|
|
|
|
|
|
|
print*,'greater coeficient of the state : ',dabs(psi_coef(imax,i))
|
|
|
|
|
call get_excitation_degree(ref_bitmask,psi_det(1,1,imax),degree,N_int)
|
|
|
|
|
print*,'degree of excitation of such determinant : ',degree
|
|
|
|
|
|
|
|
|
|
enddo
|
|
|
|
|
deallocate(pt2,norm_pert,H_pert_diag)
|
|
|
|
|
end
|
