mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Fixed compilation
This commit is contained in:
parent
37f091845c
commit
a6911ff85b
@ -31,23 +31,7 @@ subroutine mrcc_iterations
|
||||
|
||||
E_past(j) = E_new
|
||||
j +=1
|
||||
if(j>4)then
|
||||
j=1
|
||||
endif
|
||||
if(iteration > 4) then
|
||||
if(delta_E > 1.d-10)then
|
||||
if(dabs(E_past(1) - E_past(3)) .le. delta_E .and. dabs(E_past(2) - E_past(4)).le. delta_E)then
|
||||
print*,'OSCILLATIONS !!!'
|
||||
oscillations = .True.
|
||||
i_oscillations +=1
|
||||
lambda_mrcc_tmp = lambda_mrcc
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
call save_wavefunction
|
||||
! if (i_oscillations > 5) then
|
||||
! exit
|
||||
! endif
|
||||
if (iteration > 200) then
|
||||
exit
|
||||
endif
|
||||
|
@ -1,260 +0,0 @@
|
||||
use omp_lib
|
||||
use bitmasks
|
||||
|
||||
subroutine mrcepa_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc,key_mask)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: i_generator,n_selected, Nint, iproc
|
||||
integer, intent(in) :: Ndet_ref, Ndet_non_ref
|
||||
double precision, intent(inout) :: delta_ij_(Ndet_ref,Ndet_non_ref,*)
|
||||
double precision, intent(inout) :: delta_ii_(Ndet_ref,*)
|
||||
|
||||
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, fullMatch
|
||||
|
||||
integer(bit_kind) :: tq(Nint,2,n_selected)
|
||||
integer :: N_tq, c_ref ,degree
|
||||
|
||||
double precision :: hIk, hla, hIl, dIk(N_states), dka(N_states), dIa(N_states)
|
||||
double precision, allocatable :: dIa_hia(:,:)
|
||||
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(bit_kind) :: tmp_det_0(Nint,2)
|
||||
integer :: iint, ipos
|
||||
integer :: i_state, i_sd, k_sd, l_sd, i_I, i_alpha
|
||||
|
||||
integer(bit_kind),allocatable :: miniList(:,:,:)
|
||||
integer(bit_kind),intent(in) :: key_mask(Nint, 2)
|
||||
integer,allocatable :: idx_miniList(:)
|
||||
integer :: N_miniList, ni, leng
|
||||
integer(bit_kind) :: isum
|
||||
|
||||
double precision :: hia
|
||||
integer, allocatable :: index_sorted(:)
|
||||
|
||||
|
||||
leng = max(N_det_generators, N_det_non_ref)
|
||||
allocate(miniList(Nint, 2, leng), idx_miniList(leng), index_sorted(N_det))
|
||||
|
||||
!create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint)
|
||||
call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
|
||||
|
||||
if(fullMatch) then
|
||||
return
|
||||
end if
|
||||
|
||||
|
||||
call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist)
|
||||
|
||||
allocate (dIa_hia(N_states,Ndet_non_ref))
|
||||
|
||||
! |I>
|
||||
|
||||
! |alpha>
|
||||
|
||||
if(N_tq > 0) then
|
||||
call create_minilist(key_mask, psi_non_ref, miniList, idx_miniList, N_det_non_ref, N_minilist, Nint)
|
||||
end if
|
||||
|
||||
|
||||
do i_alpha=1,N_tq
|
||||
! call get_excitation_degree_vector(psi_non_ref,tq(1,1,i_alpha),degree_alpha,Nint,N_det_non_ref,idx_alpha)
|
||||
call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha)
|
||||
|
||||
integer, external :: get_index_in_psi_det_sorted_bit
|
||||
index_sorted = huge(-1)
|
||||
do j=1,idx_alpha(0)
|
||||
idx_alpha(j) = idx_miniList(idx_alpha(j))
|
||||
index_sorted( get_index_in_psi_det_sorted_bit( psi_non_ref(1,1,idx_alpha(j)), N_int ) ) = idx_alpha(j)
|
||||
end do
|
||||
|
||||
! |I>
|
||||
do i_I=1,N_det_ref
|
||||
! Find triples and quadruple grand parents
|
||||
call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,i_I),degree,Nint)
|
||||
if (degree > 4) then
|
||||
cycle
|
||||
endif
|
||||
|
||||
do i_state=1,N_states
|
||||
dIa(i_state) = 0.d0
|
||||
enddo
|
||||
|
||||
!TODO: MR
|
||||
do i_sd=1,idx_alpha(0)
|
||||
call get_excitation_degree(psi_non_ref(1,1,idx_alpha(i_sd)),tq(1,1,i_alpha),degree,Nint)
|
||||
if (degree > 2) then
|
||||
cycle
|
||||
endif
|
||||
call get_excitation(psi_non_ref(1,1,idx_alpha(i_sd)),tq(1,1,i_alpha),exc,degree,phase,Nint)
|
||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||
tmp_det_0 = 0_bit_kind
|
||||
! Hole (see list_to_bitstring)
|
||||
iint = ishft(h1-1,-bit_kind_shift) + 1
|
||||
ipos = h1-ishft((iint-1),bit_kind_shift)-1
|
||||
tmp_det_0(iint,s1) = ibset(tmp_det_0(iint,s1),ipos)
|
||||
|
||||
! Particle
|
||||
iint = ishft(p1-1,-bit_kind_shift) + 1
|
||||
ipos = p1-ishft((iint-1),bit_kind_shift)-1
|
||||
tmp_det_0(iint,s1) = ibset(tmp_det_0(iint,s1),ipos)
|
||||
if (degree == 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_0(iint,s2) = ibset(tmp_det_0(iint,s2),ipos)
|
||||
|
||||
! Particle
|
||||
iint = ishft(p2-1,-bit_kind_shift) + 1
|
||||
ipos = p2-ishft((iint-1),bit_kind_shift)-1
|
||||
tmp_det_0(iint,s2) = ibset(tmp_det_0(iint,s2),ipos)
|
||||
endif
|
||||
|
||||
call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(i_sd)),Nint,hia)
|
||||
|
||||
! <I| <> |alpha>
|
||||
do k_sd=1,idx_alpha(0)
|
||||
call get_excitation_degree(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),degree,Nint)
|
||||
if (degree > 2) then
|
||||
cycle
|
||||
endif
|
||||
|
||||
call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),exc,degree,phase,Nint)
|
||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||
tmp_det = 0_bit_kind
|
||||
! 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) = ibset(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 == 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) = ibset(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
|
||||
|
||||
isum = 0_bit_kind
|
||||
do iint = 1,N_int
|
||||
isum = isum + iand(tmp_det(iint,1), tmp_det_0(iint,1)) &
|
||||
+ iand(tmp_det(iint,2), tmp_det_0(iint,2))
|
||||
enddo
|
||||
|
||||
if (isum /= 0_bit_kind) then
|
||||
cycle
|
||||
endif
|
||||
|
||||
! <I| /k\ |alpha>
|
||||
! <I|H|k>
|
||||
call i_h_j(psi_ref(1,1,i_I),psi_non_ref(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_ref(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_ref(k,1,i_I)
|
||||
tmp_det(k,2) = psi_ref(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 == 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
|
||||
|
||||
|
||||
! l_sd = index_sorted( get_index_in_psi_det_sorted_bit( tmp_det, N_int ) )
|
||||
! call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,l_sd),exc,degree,phase2,Nint)
|
||||
! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,l_sd),Nint,hIl)
|
||||
! do i_state=1,N_states
|
||||
! dka(i_state) = hIl * lambda_mrcc(i_state,l_sd) * phase * phase2
|
||||
! enddo
|
||||
|
||||
do l_sd=1,idx_alpha(0)
|
||||
call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint)
|
||||
if (degree == 0) then
|
||||
call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint)
|
||||
call i_h_j(psi_ref(1,1,i_I),psi_non_ref(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_ref_coef(i_I,i_state)
|
||||
enddo
|
||||
|
||||
k_sd = idx_alpha(i_sd)
|
||||
do i_state=1,N_states
|
||||
dIa_hia(i_state,k_sd) = dIa(i_state) * hia
|
||||
enddo
|
||||
|
||||
call omp_set_lock( psi_ref_lock(i_I) )
|
||||
do i_state=1,N_states
|
||||
delta_ij_(i_I,k_sd,i_state) += dIa_hia(i_state,k_sd)
|
||||
|
||||
if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5)then
|
||||
delta_ii_(i_I,i_state) -= dIa_hia(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef(k_sd,i_state)
|
||||
else
|
||||
delta_ii_(i_I,i_state) = 0.d0
|
||||
endif
|
||||
enddo
|
||||
call omp_unset_lock( psi_ref_lock(i_I) )
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
deallocate (dIa_hia,index_sorted)
|
||||
deallocate(miniList, idx_miniList)
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
@ -1,97 +0,0 @@
|
||||
subroutine run_mrcepa
|
||||
implicit none
|
||||
call set_generators_bitmasks_as_holes_and_particles
|
||||
call mrcepa_iterations
|
||||
end
|
||||
|
||||
subroutine mrcepa_iterations
|
||||
implicit none
|
||||
|
||||
integer :: i,j
|
||||
|
||||
double precision :: E_new, E_old, delta_e
|
||||
integer :: iteration,i_oscillations
|
||||
double precision :: E_past(4)
|
||||
E_new = 0.d0
|
||||
delta_E = 1.d0
|
||||
iteration = 0
|
||||
j = 1
|
||||
i_oscillations = 0
|
||||
do while (delta_E > 1.d-7)
|
||||
iteration += 1
|
||||
print *, '==========================='
|
||||
print *, 'MRCEPA Iteration', iteration
|
||||
print *, '==========================='
|
||||
print *, ''
|
||||
E_old = sum(ci_energy_dressed)
|
||||
call write_double(6,ci_energy_dressed(1),"MRCEPA energy")
|
||||
call diagonalize_ci_dressed
|
||||
E_new = sum(ci_energy_dressed)
|
||||
delta_E = dabs(E_new - E_old)
|
||||
|
||||
E_past(j) = E_new
|
||||
j +=1
|
||||
if(j>4)then
|
||||
j=1
|
||||
endif
|
||||
if(iteration > 4) then
|
||||
if(delta_E > 1.d-10)then
|
||||
if(dabs(E_past(1) - E_past(3)) .le. delta_E .and. dabs(E_past(2) - E_past(4)).le. delta_E)then
|
||||
print*,'OSCILLATIONS !!!'
|
||||
oscillations = .True.
|
||||
i_oscillations +=1
|
||||
lambda_mrcc_tmp = lambda_mrcc
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
call save_wavefunction
|
||||
! if (i_oscillations > 5) then
|
||||
! exit
|
||||
! endif
|
||||
if (iteration > 200) then
|
||||
exit
|
||||
endif
|
||||
print*,'------------'
|
||||
print*,'VECTOR'
|
||||
do i = 1, N_det_ref
|
||||
print*,''
|
||||
print*,'psi_ref_coef(i,1) = ',psi_ref_coef(i,1)
|
||||
print*,'delta_ii(i,1) = ',delta_ii(i,1)
|
||||
enddo
|
||||
print*,'------------'
|
||||
enddo
|
||||
call write_double(6,ci_energy_dressed(1),"Final MRCEPA energy")
|
||||
call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
|
||||
call save_wavefunction
|
||||
|
||||
end
|
||||
|
||||
subroutine set_generators_bitmasks_as_holes_and_particles
|
||||
implicit none
|
||||
integer :: i,k
|
||||
do k = 1, N_generators_bitmask
|
||||
do i = 1, N_int
|
||||
! Pure single part
|
||||
generators_bitmask(i,1,1,k) = holes_operators(i,1) ! holes for pure single exc alpha
|
||||
generators_bitmask(i,1,2,k) = particles_operators(i,1) ! particles for pure single exc alpha
|
||||
generators_bitmask(i,2,1,k) = holes_operators(i,2) ! holes for pure single exc beta
|
||||
generators_bitmask(i,2,2,k) = particles_operators(i,2) ! particles for pure single exc beta
|
||||
|
||||
! Double excitation
|
||||
generators_bitmask(i,1,3,k) = holes_operators(i,1) ! holes for first single exc alpha
|
||||
generators_bitmask(i,1,4,k) = particles_operators(i,1) ! particles for first single exc alpha
|
||||
generators_bitmask(i,2,3,k) = holes_operators(i,2) ! holes for first single exc beta
|
||||
generators_bitmask(i,2,4,k) = particles_operators(i,2) ! particles for first single exc beta
|
||||
|
||||
generators_bitmask(i,1,5,k) = holes_operators(i,1) ! holes for second single exc alpha
|
||||
generators_bitmask(i,1,6,k) = particles_operators(i,1) ! particles for second single exc alpha
|
||||
generators_bitmask(i,2,5,k) = holes_operators(i,2) ! holes for second single exc beta
|
||||
generators_bitmask(i,2,6,k) = particles_operators(i,2) ! particles for second single exc beta
|
||||
|
||||
enddo
|
||||
enddo
|
||||
touch generators_bitmask
|
||||
|
||||
|
||||
|
||||
end
|
Loading…
Reference in New Issue
Block a user