mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-08 23:23:57 +01:00
262 lines
8.4 KiB
Fortran
262 lines
8.4 KiB
Fortran
use omp_lib
|
|
|
|
BEGIN_PROVIDER [ integer(omp_lock_kind), psi_cas_lock, (psi_det_size) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Locks on CAS determinants to fill delta_ij
|
|
END_DOC
|
|
integer :: i
|
|
do i=1,psi_det_size
|
|
call omp_init_lock( psi_cas_lock(i) )
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_cas, Ndet_non_cas,i_generator,n_selected,det_buffer,Nint,iproc)
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer, intent(in) :: i_generator,n_selected, Nint, iproc
|
|
integer, intent(in) :: Ndet_cas, Ndet_non_cas
|
|
double precision, intent(inout) :: delta_ij_(Ndet_cas,Ndet_non_cas,*)
|
|
double precision, intent(inout) :: delta_ii_(Ndet_cas,*)
|
|
|
|
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
|
integer :: i,j,k,l
|
|
integer :: degree_alpha(psi_det_size)
|
|
integer :: idx_alpha(0:psi_det_size)
|
|
logical :: good
|
|
|
|
integer(bit_kind) :: tq(Nint,2,n_selected)
|
|
integer :: N_tq, c_ref ,degree
|
|
integer :: connected_to_ref
|
|
|
|
double precision :: hIk, hla, hIl, dIk(N_states), dka(N_states), dIa(N_states)
|
|
double precision, allocatable :: dIa_hla(:,:)
|
|
double precision :: haj, phase, phase2
|
|
double precision :: f(N_states), ci_inv(N_states)
|
|
integer :: exc(0:2,2,2)
|
|
integer :: h1,h2,p1,p2,s1,s2
|
|
integer(bit_kind) :: tmp_det(Nint,2)
|
|
integer :: iint, ipos
|
|
integer :: i_state, k_sd, l_sd, i_I, i_alpha
|
|
|
|
call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq)
|
|
|
|
allocate (dIa_hla(N_states,Ndet_non_cas))
|
|
|
|
! |I>
|
|
|
|
! |alpha>
|
|
do i_alpha=1,N_tq
|
|
call get_excitation_degree_vector(psi_non_cas,tq(1,1,i_alpha),degree_alpha,Nint,N_det_non_cas,idx_alpha)
|
|
|
|
! |I>
|
|
do i_I=1,N_det_cas
|
|
! Find triples and quadruple grand parents
|
|
call get_excitation_degree(tq(1,1,i_alpha),psi_cas(1,1,i_I),degree,Nint)
|
|
if (degree > 4) then
|
|
cycle
|
|
endif
|
|
|
|
do i_state=1,N_states
|
|
dIa(i_state) = 0.d0
|
|
enddo
|
|
|
|
! <I| <> |alpha>
|
|
do k_sd=1,idx_alpha(0)
|
|
call get_excitation_degree(psi_cas(1,1,i_I),psi_non_cas(1,1,idx_alpha(k_sd)),degree,Nint)
|
|
if (degree > 2) then
|
|
cycle
|
|
endif
|
|
! <I| /k\ |alpha>
|
|
! <I|H|k>
|
|
call i_h_j(psi_cas(1,1,i_I),psi_non_cas(1,1,idx_alpha(k_sd)),Nint,hIk)
|
|
do i_state=1,N_states
|
|
dIk(i_state) = hIk * lambda_mrcc(i_state,idx_alpha(k_sd))
|
|
enddo
|
|
! |l> = Exc(k -> alpha) |I>
|
|
call get_excitation(psi_non_cas(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree,phase,Nint)
|
|
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
|
do k=1,N_int
|
|
tmp_det(k,1) = psi_cas(k,1,i_I)
|
|
tmp_det(k,2) = psi_cas(k,2,i_I)
|
|
enddo
|
|
! Hole (see list_to_bitstring)
|
|
iint = ishft(h1-1,-bit_kind_shift) + 1
|
|
ipos = h1-ishft((iint-1),bit_kind_shift)-1
|
|
tmp_det(iint,s1) = ibclr(tmp_det(iint,s1),ipos)
|
|
|
|
! Particle
|
|
iint = ishft(p1-1,-bit_kind_shift) + 1
|
|
ipos = p1-ishft((iint-1),bit_kind_shift)-1
|
|
tmp_det(iint,s1) = ibset(tmp_det(iint,s1),ipos)
|
|
if (degree_alpha(k_sd) == 2) then
|
|
! Hole (see list_to_bitstring)
|
|
iint = ishft(h2-1,-bit_kind_shift) + 1
|
|
ipos = h2-ishft((iint-1),bit_kind_shift)-1
|
|
tmp_det(iint,s2) = ibclr(tmp_det(iint,s2),ipos)
|
|
|
|
! Particle
|
|
iint = ishft(p2-1,-bit_kind_shift) + 1
|
|
ipos = p2-ishft((iint-1),bit_kind_shift)-1
|
|
tmp_det(iint,s2) = ibset(tmp_det(iint,s2),ipos)
|
|
endif
|
|
|
|
! <I| \l/ |alpha>
|
|
do i_state=1,N_states
|
|
dka(i_state) = 0.d0
|
|
enddo
|
|
do l_sd=k_sd+1,idx_alpha(0)
|
|
call get_excitation_degree(tmp_det,psi_non_cas(1,1,idx_alpha(l_sd)),degree,Nint)
|
|
if (degree == 0) then
|
|
call get_excitation(psi_cas(1,1,i_I),psi_non_cas(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint)
|
|
call i_h_j(psi_cas(1,1,i_I),psi_non_cas(1,1,idx_alpha(l_sd)),Nint,hIl)
|
|
do i_state=1,N_states
|
|
dka(i_state) = hIl * lambda_mrcc(i_state,idx_alpha(l_sd)) * phase * phase2
|
|
enddo
|
|
exit
|
|
endif
|
|
enddo
|
|
do i_state=1,N_states
|
|
dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state)
|
|
enddo
|
|
enddo
|
|
|
|
do i_state=1,N_states
|
|
ci_inv(i_state) = 1.d0/psi_cas_coef(i_I,i_state)
|
|
enddo
|
|
do l_sd=1,idx_alpha(0)
|
|
k_sd = idx_alpha(l_sd)
|
|
call i_h_j(tq(1,1,i_alpha),psi_non_cas(1,1,idx_alpha(l_sd)),Nint,hla)
|
|
do i_state=1,N_states
|
|
dIa_hla(i_state,k_sd) = dIa(i_state) * hla
|
|
enddo
|
|
enddo
|
|
call omp_set_lock( psi_cas_lock(i_I) )
|
|
do l_sd=1,idx_alpha(0)
|
|
k_sd = idx_alpha(l_sd)
|
|
do i_state=1,N_states
|
|
delta_ij_(i_I,k_sd,i_state) += dIa_hla(i_state,k_sd)
|
|
if(dabs(psi_cas_coef(i_I,i_state)).ge.5.d-5)then
|
|
delta_ii_(i_I,i_state) -= dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_cas_coef(k_sd,i_state)
|
|
else
|
|
delta_ii_(i_I,i_state) = 0.d0
|
|
endif
|
|
enddo
|
|
enddo
|
|
call omp_unset_lock( psi_cas_lock(i_I) )
|
|
enddo
|
|
enddo
|
|
deallocate (dIa_hla)
|
|
end
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
subroutine mrcc_dress_simple(delta_ij_non_cas_,Ndet_non_cas,i_generator,n_selected,det_buffer,Nint,iproc)
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer, intent(in) :: i_generator,n_selected, Nint, iproc
|
|
integer, intent(in) :: Ndet_non_cas
|
|
double precision, intent(inout) :: delta_ij_non_cas_(Ndet_non_cas,Ndet_non_cas,*)
|
|
|
|
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
|
integer :: i,j,k,m
|
|
integer :: new_size
|
|
integer :: degree(psi_det_size)
|
|
integer :: idx(0:psi_det_size)
|
|
logical :: good
|
|
|
|
integer(bit_kind) :: tq(Nint,2,n_selected)
|
|
integer :: N_tq, c_ref
|
|
integer :: connected_to_ref
|
|
|
|
call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq)
|
|
|
|
! Compute <k|H|a><a|H|j> / (E0 - Haa)
|
|
double precision :: hka, haa
|
|
double precision :: haj
|
|
double precision :: f(N_states)
|
|
|
|
do i=1,N_tq
|
|
call get_excitation_degree_vector(psi_non_cas,tq(1,1,i),degree,Nint,Ndet_non_cas,idx)
|
|
call i_h_j(tq(1,1,i),tq(1,1,i),Nint,haa)
|
|
do m=1,N_states
|
|
f(m) = 1.d0/(ci_electronic_energy(m)-haa)
|
|
enddo
|
|
do k=1,idx(0)
|
|
call i_h_j(tq(1,1,i),psi_non_cas(1,1,idx(k)),Nint,hka)
|
|
do j=k,idx(0)
|
|
call i_h_j(tq(1,1,i),psi_non_cas(1,1,idx(j)),Nint,haj)
|
|
do m=1,N_states
|
|
delta_ij_non_cas_(idx(k), idx(j),m) += haj*hka* f(m)
|
|
delta_ij_non_cas_(idx(j), idx(k),m) += haj*hka* f(m)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
end
|
|
|
|
|
|
subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq)
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer, intent(in) :: i_generator,n_selected, Nint
|
|
|
|
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
|
integer :: i,j,k,m
|
|
logical :: is_in_wavefunction
|
|
integer :: degree(psi_det_size)
|
|
integer :: idx(0:psi_det_size)
|
|
logical :: good
|
|
|
|
integer(bit_kind), intent(out) :: tq(Nint,2,n_selected)
|
|
integer, intent(out) :: N_tq
|
|
integer :: c_ref
|
|
integer :: connected_to_ref
|
|
|
|
N_tq = 0
|
|
do i=1,N_selected
|
|
c_ref = connected_to_ref(det_buffer(1,1,i),psi_det_generators,Nint, &
|
|
i_generator,N_det_generators)
|
|
|
|
if (c_ref /= 0) then
|
|
cycle
|
|
endif
|
|
|
|
! Select determinants that are triple or quadruple excitations
|
|
! from the CAS
|
|
good = .True.
|
|
call get_excitation_degree_vector(psi_cas,det_buffer(1,1,i),degree,Nint,N_det_cas,idx)
|
|
do k=1,idx(0)
|
|
if (degree(k) < 3) then
|
|
good = .False.
|
|
exit
|
|
endif
|
|
enddo
|
|
if (good) then
|
|
if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint,N_det)) then
|
|
N_tq += 1
|
|
do k=1,N_int
|
|
tq(k,1,N_tq) = det_buffer(k,1,i)
|
|
tq(k,2,N_tq) = det_buffer(k,2,i)
|
|
enddo
|
|
endif
|
|
endif
|
|
enddo
|
|
|
|
end
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|