mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-25 13:53:49 +01:00
160 lines
5.2 KiB
Fortran
160 lines
5.2 KiB
Fortran
program shifted_bk
|
|
implicit none
|
|
integer :: i,j,k
|
|
double precision, allocatable :: pt2(:)
|
|
integer :: degree
|
|
integer :: n_det_before
|
|
double precision :: threshold_davidson_in
|
|
|
|
allocate (pt2(N_states))
|
|
|
|
double precision :: hf_energy_ref
|
|
logical :: has
|
|
double precision :: relative_error, absolute_error
|
|
integer :: N_states_p
|
|
character*(512) :: fmt
|
|
|
|
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
|
|
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
|
|
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
|
PROVIDE psi_bilinear_matrix_transp_order
|
|
|
|
|
|
pt2 = -huge(1.e0)
|
|
threshold_davidson_in = threshold_davidson
|
|
threshold_davidson = threshold_davidson_in * 100.d0
|
|
SOFT_TOUCH threshold_davidson
|
|
|
|
call diagonalize_CI_dressed
|
|
call save_wavefunction
|
|
|
|
call ezfio_has_hartree_fock_energy(has)
|
|
if (has) then
|
|
call ezfio_get_hartree_fock_energy(hf_energy_ref)
|
|
else
|
|
hf_energy_ref = ref_bitmask_energy
|
|
endif
|
|
|
|
if (N_det > N_det_max) then
|
|
psi_det = psi_det_sorted
|
|
psi_coef = psi_coef_sorted
|
|
N_det = N_det_max
|
|
soft_touch N_det psi_det psi_coef
|
|
call diagonalize_CI_dressed
|
|
call save_wavefunction
|
|
N_states_p = min(N_det,N_states)
|
|
endif
|
|
|
|
n_det_before = 0
|
|
|
|
character*(8) :: pt2_string
|
|
double precision :: threshold_selectors_save, threshold_generators_save
|
|
threshold_selectors_save = threshold_selectors
|
|
threshold_generators_save = threshold_generators
|
|
double precision :: error(N_states), energy(N_states)
|
|
error = 0.d0
|
|
|
|
threshold_selectors = 1.d0
|
|
threshold_generators = 1d0
|
|
|
|
if (.True.) then
|
|
pt2_string = '(sh-Bk) '
|
|
do while ( (N_det < N_det_max) )
|
|
write(*,'(A)') '--------------------------------------------------------------------------------'
|
|
|
|
N_det_delta_ij = N_det
|
|
|
|
do i=1,N_states
|
|
energy(i) = psi_energy(i)+nuclear_repulsion
|
|
enddo
|
|
|
|
PROVIDE delta_ij_tmp
|
|
call delta_ij_done()
|
|
|
|
call diagonalize_ci_dressed
|
|
do i=1,N_states
|
|
pt2(i) = ci_energy_dressed(i) - energy(i)
|
|
enddo
|
|
|
|
N_states_p = min(N_det,N_states)
|
|
|
|
print *, ''
|
|
print '(A,I12)', 'Summary at N_det = ', N_det
|
|
print '(A)', '-----------------------------------'
|
|
print *, ''
|
|
print *, ''
|
|
|
|
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
|
|
write(*,fmt)
|
|
write(fmt,*) '(12X,', N_states_p, '(6X,A7,1X,I6,10X))'
|
|
write(*,fmt) ('State',k, k=1,N_states_p)
|
|
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
|
|
write(*,fmt)
|
|
write(fmt,*) '(A12,', N_states_p, '(1X,F14.8,15X))'
|
|
write(*,fmt) '# E ', energy(1:N_states_p)
|
|
if (N_states_p > 1) then
|
|
write(*,fmt) '# Excit. (au)', energy(1:N_states_p)-energy(1)
|
|
write(*,fmt) '# Excit. (eV)', (energy(1:N_states_p)-energy(1))*27.211396641308d0
|
|
endif
|
|
write(fmt,*) '(A12,', 2*N_states_p, '(1X,F14.8))'
|
|
write(*,fmt) '# PT2'//pt2_string, (pt2(k), error(k), k=1,N_states_p)
|
|
write(*,'(A)') '#'
|
|
write(*,fmt) '# E+PT2 ', (energy(k)+pt2(k),error(k), k=1,N_states_p)
|
|
if (N_states_p > 1) then
|
|
write(*,fmt) '# Excit. (au)', ( (energy(k)+pt2(k)-energy(1)-pt2(1)), &
|
|
dsqrt(error(k)*error(k)+error(1)*error(1)), k=1,N_states_p)
|
|
write(*,fmt) '# Excit. (eV)', ( (energy(k)+pt2(k)-energy(1)-pt2(1))*27.211396641308d0, &
|
|
dsqrt(error(k)*error(k)+error(1)*error(1))*27.211396641308d0, k=1,N_states_p)
|
|
endif
|
|
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
|
|
write(*,fmt)
|
|
print *, ''
|
|
|
|
print *, 'N_det = ', N_det
|
|
print *, 'N_states = ', N_states
|
|
|
|
do k=1, N_states_p
|
|
print*,'State ',k
|
|
print *, 'PT2 = ', pt2(k)
|
|
print *, 'E = ', energy(k)
|
|
print *, 'E+PT2'//pt2_string//' = ', energy(k)+pt2(k)
|
|
enddo
|
|
|
|
print *, '-----'
|
|
if(N_states.gt.1)then
|
|
print *, 'Variational Energy difference (au | eV)'
|
|
do i=2, N_states_p
|
|
print*,'Delta E = ', (energy(i) - energy(1)), &
|
|
(energy(i) - energy(1)) * 27.211396641308d0
|
|
enddo
|
|
print *, '-----'
|
|
print*, 'Variational + perturbative Energy difference (au | eV)'
|
|
do i=2, N_states_p
|
|
print*,'Delta E = ', (energy(i)+ pt2(i) - (energy(1) + pt2(1))), &
|
|
(energy(i)+ pt2(i) - (energy(1) + pt2(1))) * 27.211396641308d0
|
|
enddo
|
|
endif
|
|
call ezfio_set_shiftedbk_energy_pt2(energy(1)+pt2(1))
|
|
! call dump_fci_iterations_value(N_det,energy,pt2)
|
|
|
|
n_det_before = N_det
|
|
|
|
PROVIDE psi_coef
|
|
PROVIDE psi_det
|
|
PROVIDE psi_det_sorted
|
|
|
|
if (N_det >= N_det_max) then
|
|
threshold_davidson = threshold_davidson_in
|
|
end if
|
|
call save_wavefunction
|
|
call ezfio_set_shiftedbk_energy(energy(1))
|
|
call ezfio_set_shiftedbk_energy_pt2(ci_energy_dressed(1))
|
|
enddo
|
|
endif
|
|
|
|
|
|
|
|
|
|
end
|
|
|