2016-02-16 11:14:19 +01:00
|
|
|
program restart_more_singles
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! Generates and select single excitations
|
|
|
|
|
! on the top of a given restart wave function
|
|
|
|
|
END_DOC
|
|
|
|
|
read_wf = .true.
|
|
|
|
|
touch read_wf
|
|
|
|
|
call routine
|
|
|
|
|
|
|
|
|
|
end
|
|
|
|
|
subroutine routine
|
|
|
|
|
implicit none
|
|
|
|
|
integer :: i,k
|
|
|
|
|
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
|
|
|
|
|
integer :: N_st, degree
|
|
|
|
|
double precision,allocatable :: E_before(:)
|
|
|
|
|
integer :: n_det_before
|
2017-10-27 12:20:00 +02:00
|
|
|
N_st = N_states
|
2016-02-16 11:14:19 +01:00
|
|
|
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st),E_before(N_st))
|
|
|
|
|
i = 0
|
|
|
|
|
print*,'N_det = ',N_det
|
|
|
|
|
print*,'n_det_max = ',n_det_max
|
|
|
|
|
print*,'pt2_max = ',pt2_max
|
|
|
|
|
pt2=-1.d0
|
|
|
|
|
E_before = ref_bitmask_energy
|
|
|
|
|
pt2_max = 1.d-10
|
|
|
|
|
n_det_max = 200000
|
|
|
|
|
do while (N_det < n_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
|
|
|
|
|
n_det_before = N_det
|
|
|
|
|
i += 1
|
|
|
|
|
print*,'-----------------------'
|
|
|
|
|
print*,'i = ',i
|
|
|
|
|
call H_apply_just_mono(pt2, norm_pert, H_pert_diag, N_st)
|
|
|
|
|
call diagonalize_CI
|
|
|
|
|
print*,'N_det = ',N_det
|
|
|
|
|
print*,'E = ',CI_energy
|
|
|
|
|
print*,'pt2 = ',pt2
|
|
|
|
|
print*,'E+PT2 = ',E_before + pt2
|
|
|
|
|
if(N_states_diag.gt.1)then
|
|
|
|
|
print*,'Variational Energy difference'
|
|
|
|
|
do i = 2, N_st
|
|
|
|
|
print*,'Delta E = ',CI_energy(i) - CI_energy(1)
|
|
|
|
|
enddo
|
|
|
|
|
endif
|
|
|
|
|
if(N_states.gt.1)then
|
|
|
|
|
print*,'Variational + perturbative Energy difference'
|
|
|
|
|
do i = 2, N_st
|
|
|
|
|
print*,'Delta E = ',E_before(i)+ pt2(i) - (E_before(1) + pt2(1))
|
|
|
|
|
enddo
|
|
|
|
|
endif
|
|
|
|
|
E_before = CI_energy
|
|
|
|
|
call save_wavefunction
|
|
|
|
|
|
|
|
|
|
if(n_det_before == N_det)then
|
|
|
|
|
selection_criterion = selection_criterion * 0.5d0
|
|
|
|
|
endif
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
threshold_davidson = 1.d-10
|
|
|
|
|
soft_touch threshold_davidson davidson_criterion
|
|
|
|
|
call diagonalize_CI
|
|
|
|
|
if(N_states_diag.gt.1)then
|
|
|
|
|
print*,'Variational Energy difference'
|
|
|
|
|
do i = 2, N_st
|
|
|
|
|
print*,'Delta E = ',CI_energy(i) - CI_energy(1)
|
|
|
|
|
enddo
|
|
|
|
|
endif
|
|
|
|
|
if(N_states.gt.1)then
|
|
|
|
|
print*,'Variational + perturbative Energy difference'
|
|
|
|
|
do i = 2, N_st
|
|
|
|
|
print*,'Delta E = ',CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))
|
|
|
|
|
enddo
|
|
|
|
|
endif
|
|
|
|
|
call save_wavefunction
|
|
|
|
|
deallocate(pt2,norm_pert,E_before)
|
|
|
|
|
end
|
