mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-16 17:48:32 +02:00
179 lines
5.8 KiB
FortranFixed
179 lines
5.8 KiB
FortranFixed
![]() |
subroutine repeat_all_doubles(key_in, e_corr)
|
||
|
implicit none
|
||
|
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||
|
double precision, intent(out) :: e_corr
|
||
|
integer :: i,j,k,l
|
||
|
integer :: s1,s2
|
||
|
integer :: i_ok
|
||
|
double precision :: hij,get_mo_bielec_integral,diag_H_mat_elem,delta_e
|
||
|
integer(bit_kind) :: key_out(N_int,2)
|
||
|
! same spin (alpha)
|
||
|
if(mp2_dressing)then
|
||
|
s1 = 1
|
||
|
e_corr = 0.d0
|
||
|
do i = n_core_cis + 1, elec_alpha_num
|
||
|
do j = i + 1, elec_alpha_num
|
||
|
do k = elec_alpha_num + 1, n_act_cis
|
||
|
do l = k+1, n_act_cis
|
||
|
! a^+ k(s1) a^+ l(s1) a_j(s1) a_i(s1) |key_in>
|
||
|
call diexcitation(i,j,k,l,s1,s1,key_in,key_out,i_ok,N_int)
|
||
|
if(i_ok.ne.0)then
|
||
|
hij = get_mo_bielec_integral(i,j,k,l,mo_integrals_map) &
|
||
|
-get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
|
||
|
e_corr += hij*hij/(Fock_matrix_diag_mo(i)+Fock_matrix_diag_mo(j) &
|
||
|
-Fock_matrix_diag_mo(l)-Fock_matrix_diag_mo(k))
|
||
|
endif
|
||
|
enddo
|
||
|
enddo
|
||
|
enddo
|
||
|
enddo
|
||
|
|
||
|
s1 = 2
|
||
|
do i = n_core_cis + 1, elec_alpha_num
|
||
|
do j = i + 1, elec_alpha_num
|
||
|
do k = elec_alpha_num + 1, n_act_cis
|
||
|
do l = k+1, n_act_cis
|
||
|
! a^+ k(s1) a^+ l(s1) a_j(s1) a_i(s1) |key_in>
|
||
|
call diexcitation(i,j,k,l,s1,s1,key_in,key_out,i_ok,N_int)
|
||
|
if(i_ok.ne.0)then
|
||
|
hij = get_mo_bielec_integral(i,j,k,l,mo_integrals_map) &
|
||
|
-get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
|
||
|
e_corr += hij*hij/(Fock_matrix_diag_mo(i)+Fock_matrix_diag_mo(j) &
|
||
|
-Fock_matrix_diag_mo(l)-Fock_matrix_diag_mo(k))
|
||
|
endif
|
||
|
enddo
|
||
|
enddo
|
||
|
enddo
|
||
|
enddo
|
||
|
|
||
|
s1 = 1
|
||
|
s2 = 2
|
||
|
do i = n_core_cis + 1, elec_alpha_num
|
||
|
do j = n_core_cis + 1, elec_alpha_num
|
||
|
do k = elec_alpha_num + 1, n_act_cis
|
||
|
do l = elec_alpha_num + 1, n_act_cis
|
||
|
! a^+ k(s1) a^+ l(s1) a_j(s1) a_i(s1) |key_in>
|
||
|
call diexcitation(i,j,k,l,s1,s2,key_in,key_out,i_ok,N_int)
|
||
|
if(i_ok.ne.0)then
|
||
|
hij = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
|
||
|
e_corr += hij*hij/(Fock_matrix_diag_mo(i)+Fock_matrix_diag_mo(j) &
|
||
|
-Fock_matrix_diag_mo(l)-Fock_matrix_diag_mo(k))
|
||
|
endif
|
||
|
enddo
|
||
|
enddo
|
||
|
enddo
|
||
|
enddo
|
||
|
|
||
|
else
|
||
|
! same spin (alpha)
|
||
|
s1 = 1
|
||
|
e_corr = 0.d0
|
||
|
do i = n_core_cis + 1, elec_alpha_num
|
||
|
do j = i + 1, elec_alpha_num
|
||
|
do k = elec_alpha_num + 1, n_act_cis
|
||
|
do l = k+1, n_act_cis
|
||
|
! a^+ k(s1) a^+ l(s1) a_j(s1) a_i(s1) |key_in>
|
||
|
call diexcitation(i,j,k,l,s1,s1,key_in,key_out,i_ok,N_int)
|
||
|
if(i_ok.ne.0)then
|
||
|
hij = get_mo_bielec_integral(i,j,k,l,mo_integrals_map) &
|
||
|
-get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
|
||
|
call diexcitation(i,j,k,l,s1,s1,ref_bitmask,key_out,i_ok,N_int)
|
||
|
delta_e = HF_energy - diag_H_mat_elem(key_out,N_int)
|
||
|
e_corr += hij*hij/delta_e
|
||
|
endif
|
||
|
enddo
|
||
|
enddo
|
||
|
enddo
|
||
|
enddo
|
||
|
|
||
|
s1 = 2
|
||
|
do i = n_core_cis + 1, elec_alpha_num
|
||
|
do j = i + 1, elec_alpha_num
|
||
|
do k = elec_alpha_num + 1, n_act_cis
|
||
|
do l = k+1, n_act_cis
|
||
|
! a^+ k(s1) a^+ l(s1) a_j(s1) a_i(s1) |key_in>
|
||
|
call diexcitation(i,j,k,l,s1,s1,key_in,key_out,i_ok,N_int)
|
||
|
if(i_ok.ne.0)then
|
||
|
hij = get_mo_bielec_integral(i,j,k,l,mo_integrals_map) &
|
||
|
-get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
|
||
|
call diexcitation(i,j,k,l,s1,s1,ref_bitmask,key_out,i_ok,N_int)
|
||
|
delta_e = HF_energy - diag_H_mat_elem(key_out,N_int)
|
||
|
e_corr += hij*hij/delta_e
|
||
|
endif
|
||
|
enddo
|
||
|
enddo
|
||
|
enddo
|
||
|
enddo
|
||
|
|
||
|
s1 = 1
|
||
|
s2 = 2
|
||
|
do i = n_core_cis + 1, elec_alpha_num
|
||
|
do j = n_core_cis + 1, elec_alpha_num
|
||
|
do k = elec_alpha_num + 1, n_act_cis
|
||
|
do l = elec_alpha_num + 1, n_act_cis
|
||
|
! a^+ k(s1) a^+ l(s1) a_j(s1) a_i(s1) |key_in>
|
||
|
call diexcitation(i,j,k,l,s1,s2,key_in,key_out,i_ok,N_int)
|
||
|
if(i_ok.ne.0)then
|
||
|
hij = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
|
||
|
call diexcitation(i,j,k,l,s1,s2,ref_bitmask,key_out,i_ok,N_int)
|
||
|
delta_e = HF_energy - diag_H_mat_elem(key_out,N_int)
|
||
|
e_corr += hij*hij/delta_e
|
||
|
endif
|
||
|
enddo
|
||
|
enddo
|
||
|
enddo
|
||
|
enddo
|
||
|
endif
|
||
|
end
|
||
|
|
||
|
subroutine diexcitation(i,j,k,l,ispin1,ispin2,key_in,key_out,i_ok,Nint)
|
||
|
implicit none
|
||
|
use bitmasks
|
||
|
! realize the double excitation i-->k (ispin1) + j-->l (ispin2) on key_in
|
||
|
! returns key_out and i_ok (i_ok = 0 means not possible, i_ok = 1 means the excitation was possible)
|
||
|
integer, intent(in) :: ispin1,ispin2,i,j,k,l,Nint
|
||
|
integer(bit_kind), intent(in) :: key_in(Nint,2)
|
||
|
integer, intent(out):: i_ok
|
||
|
integer(bit_kind), intent(out):: key_out(Nint,2)
|
||
|
integer :: k_hole,j_hole,k_particl,j_particl,i_nint,Nelec_alpha,Nelec_beta
|
||
|
integer(bit_kind) :: i_test_hole,i_test_particl
|
||
|
character*(512) :: output(2)
|
||
|
key_out = key_in
|
||
|
|
||
|
k_hole = ishft(i-1,-bit_kind_shift)+1
|
||
|
j_hole = i-ishft(k_hole-1,bit_kind_shift)-1
|
||
|
i_test_hole = ibset(0_bit_kind,j_hole)
|
||
|
if(iand(key_in(k_hole,ispin1),i_test_hole).ne.i_test_hole)then
|
||
|
i_ok = 0
|
||
|
return
|
||
|
endif
|
||
|
key_out(k_hole,ispin1) = ibclr(key_out(k_hole,ispin1),j_hole)
|
||
|
k_particl = ishft(k-1,-bit_kind_shift)+1
|
||
|
j_particl = k-ishft(k_particl-1,bit_kind_shift)-1
|
||
|
i_test_particl= ibset(0_bit_kind,j_particl)
|
||
|
if(iand(key_in(k_particl,ispin1),i_test_particl).ne.0_bit_kind)then
|
||
|
i_ok = 0
|
||
|
return
|
||
|
endif
|
||
|
key_out(k_particl,ispin1) = ibset(key_out(k_particl,ispin1),j_particl)
|
||
|
|
||
|
k_hole = ishft(j-1,-bit_kind_shift)+1
|
||
|
j_hole = j-ishft(k_hole-1,bit_kind_shift)-1
|
||
|
i_test_hole = ibset(0_bit_kind,j_hole)
|
||
|
if(iand(key_in(k_hole,ispin2),i_test_hole).ne.i_test_hole)then
|
||
|
i_ok = 0
|
||
|
return
|
||
|
endif
|
||
|
key_out(k_hole,ispin2) = ibclr(key_out(k_hole,ispin2),j_hole)
|
||
|
k_particl = ishft(l-1,-bit_kind_shift)+1
|
||
|
j_particl = l-ishft(k_particl-1,bit_kind_shift)-1
|
||
|
i_test_particl = ibset(0_bit_kind,j_particl)
|
||
|
if(iand(key_in(k_particl,ispin2),i_test_particl).ne.0_bit_kind)then
|
||
|
i_ok = 0
|
||
|
return
|
||
|
endif
|
||
|
key_out(k_particl,ispin2) = ibset(key_out(k_particl,ispin2),j_particl)
|
||
|
i_ok = 1
|
||
|
end
|
||
|
|