mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-14 01:53:55 +01:00
90 lines
2.4 KiB
Fortran
90 lines
2.4 KiB
Fortran
|
|
|
|
subroutine test_average_value(array,value)
|
|
implicit none
|
|
double precision, intent(in) :: array(mo_tot_num_align,mo_tot_num)
|
|
double precision, intent(in) :: value
|
|
double precision :: tmp,hij
|
|
integer :: i,j
|
|
tmp = 0.d0
|
|
do i = 1, N_det
|
|
do j = 1, N_det
|
|
call i_O1_j(array,psi_det(1,1,i),psi_det(1,1,j),N_int,hij)
|
|
tmp+= hij * psi_coef(i,1) * psi_coef(j,1)
|
|
enddo
|
|
enddo
|
|
if(dabs(tmp-value).ge.1.d-8)then
|
|
print*,'subroutine test_average_value'
|
|
print*,'PB WITH AVERAGE VALUE !!!!!!!!!'
|
|
print*,'<psi|O|psi> = ',tmp
|
|
print*,'value = ',value
|
|
stop
|
|
endif
|
|
end
|
|
|
|
subroutine test_average_value_alpha_beta(array,value)
|
|
implicit none
|
|
double precision, intent(in) :: array(mo_tot_num_align,mo_tot_num)
|
|
double precision, intent(in) :: value
|
|
double precision :: tmp,hij
|
|
integer :: i,j
|
|
tmp = 0.d0
|
|
do i = 1, N_det
|
|
do j = 1, N_det
|
|
call i_O1_j_alpha_beta(array,psi_det(1,1,i),psi_det(1,1,j),N_int,hij)
|
|
tmp+= hij * psi_coef(i,1) * psi_coef(j,1)
|
|
enddo
|
|
enddo
|
|
print*,'tmp = ',tmp
|
|
print*,'value = ',value
|
|
tmp = 0.d0
|
|
do i = 1, N_det
|
|
call i_O1_psi_alpha_beta(array,psi_det(1,1,i),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,hij)
|
|
tmp+= hij * psi_coef(i,1)
|
|
enddo
|
|
print*,'tmp = ',tmp
|
|
print*,'value = ',value
|
|
if(dabs(tmp-value).ge.1.d-8)then
|
|
print*,'subroutine test_average_value'
|
|
print*,'PB WITH AVERAGE VALUE !!!!!!!!!'
|
|
print*,'<psi|O|psi> = ',tmp
|
|
print*,'value = ',value
|
|
stop
|
|
endif
|
|
end
|
|
|
|
subroutine test_dm(tmp_array)
|
|
use bitmasks
|
|
implicit none
|
|
double precision,intent(out) :: tmp_array(mo_tot_num,mo_tot_num)
|
|
double precision :: phase
|
|
integer :: i,j,ispin,k
|
|
integer :: degree
|
|
integer :: exc(0:2,2,2),h1,p1,h2,p2,s1,s2
|
|
integer :: occ_det(N_int*bit_kind_size,2)
|
|
integer :: tmp
|
|
double precision :: accu
|
|
|
|
tmp_array = 0.d0
|
|
|
|
do i = 1, N_det
|
|
call bitstring_to_list(psi_det(1,1,i), occ_det(1,1), tmp, N_int)
|
|
call bitstring_to_list(psi_det(1,2,i), occ_det(1,2), tmp, N_int)
|
|
do ispin = 1, 2
|
|
do k = 1, elec_num_tab(ispin)
|
|
tmp_array(occ_det(k,ispin),occ_det(k,ispin)) += psi_coef(i,1) * psi_coef(i,1)
|
|
enddo
|
|
enddo
|
|
do j = i+1, N_det
|
|
call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
|
|
if (degree.ne.1)cycle
|
|
call get_excitation(psi_det(1,1,i),psi_det(1,1,j),exc,degree,phase,N_int)
|
|
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
|
tmp_array(h1,p1) += phase * psi_coef(i,1) * psi_coef(j,1)
|
|
tmp_array(p1,h1) = tmp_array(h1,p1)
|
|
enddo
|
|
enddo
|
|
|
|
|
|
end
|