204 lines
4.8 KiB
Fortran
204 lines
4.8 KiB
Fortran
|
|
! ---
|
|
|
|
program test_tc_fock
|
|
|
|
BEGIN_DOC
|
|
! TODO : Put the documentation of the program here
|
|
END_DOC
|
|
|
|
implicit none
|
|
|
|
print *, 'Hello world'
|
|
|
|
my_grid_becke = .True.
|
|
PROVIDE tc_grid1_a tc_grid1_r
|
|
my_n_pt_r_grid = tc_grid1_r
|
|
my_n_pt_a_grid = tc_grid1_a
|
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
|
|
|
read_wf = .True.
|
|
touch read_wf
|
|
|
|
!call routine_1
|
|
!call routine_2
|
|
! call routine_3()
|
|
|
|
! call test_3e
|
|
call routine_tot
|
|
|
|
end
|
|
|
|
! ---
|
|
|
|
subroutine test_3e
|
|
implicit none
|
|
double precision :: integral_aaa,integral_aab,integral_abb,integral_bbb,accu
|
|
double precision :: hmono, htwoe, hthree, htot
|
|
call htilde_mu_mat_bi_ortho_slow(ref_bitmask, ref_bitmask, N_int, hmono, htwoe, hthree, htot)
|
|
print*,'hmono = ',hmono
|
|
print*,'htwoe = ',htwoe
|
|
print*,'hthree= ',hthree
|
|
print*,'htot = ',htot
|
|
print*,''
|
|
print*,''
|
|
print*,'TC_one= ',tc_hf_one_e_energy
|
|
print*,'TC_two= ',TC_HF_two_e_energy
|
|
print*,'TC_3e = ',diag_three_elem_hf
|
|
print*,'TC_tot= ',TC_HF_energy
|
|
print*,''
|
|
print*,''
|
|
call give_aaa_contrib(integral_aaa)
|
|
print*,'integral_aaa = ',integral_aaa
|
|
call give_aab_contrib(integral_aab)
|
|
print*,'integral_aab = ',integral_aab
|
|
call give_abb_contrib(integral_abb)
|
|
print*,'integral_abb = ',integral_abb
|
|
call give_bbb_contrib(integral_bbb)
|
|
print*,'integral_bbb = ',integral_bbb
|
|
accu = integral_aaa + integral_aab + integral_abb + integral_bbb
|
|
print*,'accu = ',accu
|
|
print*,'delta = ',hthree - accu
|
|
|
|
end
|
|
|
|
subroutine routine_3()
|
|
|
|
use bitmasks ! you need to include the bitmasks_module.f90 features
|
|
|
|
implicit none
|
|
integer :: i, a, i_ok, s1
|
|
double precision :: hmono, htwoe, hthree, htilde_ij
|
|
double precision :: err_ai, err_tot, ref, new
|
|
integer(bit_kind), allocatable :: det_i(:,:)
|
|
|
|
allocate(det_i(N_int,2))
|
|
|
|
err_tot = 0.d0
|
|
|
|
do s1 = 1, 2
|
|
|
|
det_i = ref_bitmask
|
|
call debug_det(det_i, N_int)
|
|
print*, ' HF det'
|
|
call debug_det(det_i, N_int)
|
|
|
|
do i = 1, elec_num_tab(s1)
|
|
do a = elec_num_tab(s1)+1, mo_num ! virtual
|
|
|
|
|
|
det_i = ref_bitmask
|
|
call do_single_excitation(det_i, i, a, s1, i_ok)
|
|
if(i_ok == -1) then
|
|
print*, 'PB !!'
|
|
print*, i, a
|
|
stop
|
|
endif
|
|
print*, ' excited det'
|
|
call debug_det(det_i, N_int)
|
|
|
|
call htilde_mu_mat_bi_ortho_slow(det_i, ref_bitmask, N_int, hmono, htwoe, hthree, htilde_ij)
|
|
if(dabs(hthree).lt.1.d-10)cycle
|
|
ref = hthree
|
|
if(s1 == 1)then
|
|
new = fock_a_tot_3e_bi_orth(a,i)
|
|
else if(s1 == 2)then
|
|
new = fock_b_tot_3e_bi_orth(a,i)
|
|
endif
|
|
err_ai = dabs(dabs(ref) - dabs(new))
|
|
if(err_ai .gt. 1d-7) then
|
|
print*,'s1 = ',s1
|
|
print*, ' warning on', i, a
|
|
print*, ref,new,err_ai
|
|
endif
|
|
print*, ref,new,err_ai
|
|
err_tot += err_ai
|
|
|
|
write(22, *) htilde_ij
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
print *, ' err_tot = ', err_tot
|
|
|
|
deallocate(det_i)
|
|
|
|
end subroutine routine_3
|
|
|
|
! ---
|
|
subroutine routine_tot()
|
|
|
|
use bitmasks ! you need to include the bitmasks_module.f90 features
|
|
|
|
implicit none
|
|
integer :: i, a, i_ok, s1,other_spin(2)
|
|
double precision :: hmono, htwoe, hthree, htilde_ij
|
|
double precision :: err_ai, err_tot, ref, new
|
|
integer(bit_kind), allocatable :: det_i(:,:)
|
|
|
|
allocate(det_i(N_int,2))
|
|
other_spin(1) = 2
|
|
other_spin(2) = 1
|
|
|
|
err_tot = 0.d0
|
|
|
|
! do s1 = 1, 2
|
|
s1 = 2
|
|
det_i = ref_bitmask
|
|
call debug_det(det_i, N_int)
|
|
print*, ' HF det'
|
|
call debug_det(det_i, N_int)
|
|
|
|
! do i = 1, elec_num_tab(s1)
|
|
! do a = elec_num_tab(s1)+1, mo_num ! virtual
|
|
do i = 1, elec_beta_num
|
|
do a = elec_beta_num+1, elec_alpha_num! virtual
|
|
! do i = elec_beta_num+1, elec_alpha_num
|
|
! do a = elec_alpha_num+1, mo_num! virtual
|
|
print*,i,a
|
|
|
|
det_i = ref_bitmask
|
|
call do_single_excitation(det_i, i, a, s1, i_ok)
|
|
if(i_ok == -1) then
|
|
print*, 'PB !!'
|
|
print*, i, a
|
|
stop
|
|
endif
|
|
|
|
call htilde_mu_mat_bi_ortho_slow(det_i, ref_bitmask, N_int, hmono, htwoe, hthree, htilde_ij)
|
|
print*,htilde_ij
|
|
if(dabs(htilde_ij).lt.1.d-10)cycle
|
|
print*, ' excited det'
|
|
call debug_det(det_i, N_int)
|
|
|
|
if(s1 == 1)then
|
|
new = Fock_matrix_tc_mo_alpha(a,i)
|
|
else
|
|
new = Fock_matrix_tc_mo_beta(a,i)
|
|
endif
|
|
ref = htilde_ij
|
|
! if(s1 == 1)then
|
|
! new = fock_a_tot_3e_bi_orth(a,i)
|
|
! else if(s1 == 2)then
|
|
! new = fock_b_tot_3e_bi_orth(a,i)
|
|
! endif
|
|
err_ai = dabs(dabs(ref) - dabs(new))
|
|
if(err_ai .gt. 1d-7) then
|
|
print*,'s1 = ',s1
|
|
print*, ' warning on', i, a
|
|
print*, ref,new,err_ai
|
|
endif
|
|
print*, ref,new,err_ai
|
|
err_tot += err_ai
|
|
|
|
write(22, *) htilde_ij
|
|
enddo
|
|
enddo
|
|
! enddo
|
|
|
|
print *, ' err_tot = ', err_tot
|
|
|
|
deallocate(det_i)
|
|
|
|
end subroutine routine_3
|