mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 06:53:38 +01:00
77 lines
2.4 KiB
Fortran
77 lines
2.4 KiB
Fortran
subroutine tc_pt2
|
|
use selection_types
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Selected Full Configuration Interaction with Stochastic selection and PT2.
|
|
END_DOC
|
|
integer :: i,j,k,ndet
|
|
double precision, allocatable :: zeros(:)
|
|
integer :: to_select
|
|
type(pt2_type) :: pt2_data, pt2_data_err
|
|
logical, external :: qp_stop
|
|
logical :: print_pt2
|
|
|
|
double precision :: rss
|
|
double precision, external :: memory_of_double
|
|
double precision :: correlation_energy_ratio,E_denom,E_tc,norm
|
|
double precision, allocatable :: ept2(:), pt1(:),extrap_energy(:)
|
|
PROVIDE H_apply_buffer_allocated distributed_davidson
|
|
|
|
print*,'Diagonal elements of the Fock matrix '
|
|
do i = 1, mo_num
|
|
write(*,*)i,Fock_matrix_tc_mo_tot(i,i)
|
|
enddo
|
|
N_iter = 1
|
|
threshold_generators = 1.d0
|
|
SOFT_TOUCH threshold_generators
|
|
|
|
rss = memory_of_double(N_states)*4.d0
|
|
call check_mem(rss,irp_here)
|
|
|
|
allocate (zeros(N_states))
|
|
call pt2_alloc(pt2_data, N_states)
|
|
call pt2_alloc(pt2_data_err, N_states)
|
|
|
|
double precision :: hf_energy_ref
|
|
logical :: has
|
|
double precision :: relative_error
|
|
|
|
relative_error=PT2_relative_error
|
|
|
|
zeros = 0.d0
|
|
pt2_data % pt2 = -huge(1.e0)
|
|
pt2_data % rpt2 = -huge(1.e0)
|
|
pt2_data % overlap= 0.d0
|
|
pt2_data % variance = huge(1.e0)
|
|
|
|
!!!! WARNING !!!! SEEMS TO BE PROBLEM WTH make_s2_eigenfunction !!!! THE DETERMINANTS CAN APPEAR TWICE IN THE WFT DURING SELECTION
|
|
! if (s2_eig) then
|
|
! call make_s2_eigenfunction
|
|
! endif
|
|
print_pt2 = .False.
|
|
call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
|
|
! call routine_save_right
|
|
|
|
|
|
allocate(ept2(1000),pt1(1000),extrap_energy(100))
|
|
|
|
correlation_energy_ratio = 0.d0
|
|
|
|
! thresh_it_dav = 5.d-5
|
|
! soft_touch thresh_it_dav
|
|
|
|
print_pt2 = .True.
|
|
call pt2_dealloc(pt2_data)
|
|
call pt2_dealloc(pt2_data_err)
|
|
call pt2_alloc(pt2_data, N_states)
|
|
call pt2_alloc(pt2_data_err, N_states)
|
|
if(transpose_two_e_int)then
|
|
provide mo_bi_ortho_tc_two_e_transp tc_2e_3idx_coulomb_integrals_transp
|
|
endif
|
|
call ZMQ_pt2(E_tc, pt2_data, pt2_data_err, relative_error,0) ! Stochastic PT2 and selection
|
|
call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
|
|
call print_summary_tc(psi_energy_with_nucl_rep, pt2_data, pt2_data_err, N_det, N_configuration, N_states, psi_s2)
|
|
|
|
end
|
|
|