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quantum_package
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Fixed multi-state

This commit is contained in:
Anthony Scemama 2018-01-10 18:11:49 +01:00
parent 09ec85f5e9
commit 9103c6cf52
4 changed files with 18 additions and 52 deletions
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15
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
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@ -25,8 +25,8 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
double precision :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
double precision, external :: omp_get_wtime
double precision :: state_average_weight_save(N_states), w(N_states)
double precision :: time
double precision :: w(N_states)
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
if (N_det < max(10,N_states)) then
@ -35,18 +35,19 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
error(:) = 0.d0
else
state_average_weight_save(:) = state_average_weight(:)
do pt2_stoch_istate=1,N_states
SOFT_TOUCH pt2_stoch_istate
w(:) = 0.d0
w(pt2_stoch_istate) = 1.d0
call update_psi_average_norm_contrib(w)
state_average_weight(:) = 0.d0
state_average_weight(pt2_stoch_istate) = 1.d0
TOUCH state_average_weight
allocate(pt2_detail(N_states,N_det_generators+1), comb(N_det_generators), computed(N_det_generators), tbc(0:size_tbc))
sumabove = 0d0
sum2above = 0d0
Nabove = 0d0
provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral pt2_weight psi_selectors
provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral pt2_weight psi_selectors
computed = .false.
@ -141,7 +142,9 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
deallocate(pt2_detail, comb, computed, tbc)
enddo
FREE psi_average_norm_contrib pt2_stoch_istate
FREE pt2_stoch_istate
state_average_weight(:) = state_average_weight_save(:)
TOUCH state_average_weight
endif
do k=N_det+1,N_states
pt2(k) = 0.d0

11
plugins/Generators_full/generators.irp.f
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@ -30,15 +30,8 @@ END_PROVIDER
! Hartree-Fock determinant
END_DOC
integer :: i, k
psi_coef_generators = 0.d0
psi_det_generators = 0_bit_kind
do i=1,N_det_generators
do k=1,N_int
psi_det_generators(k,1,i) = psi_det_sorted(k,1,i)
psi_det_generators(k,2,i) = psi_det_sorted(k,2,i)
enddo
psi_coef_generators(i,:) = psi_coef_sorted(i,:)
enddo
psi_det_generators(1:N_int,1:2,1:N_det) = psi_det_sorted(1:N_int,1:2,1:N_det)
psi_coef_generators(1:N_det,1:N_states) = psi_coef_sorted(1:N_det,1:N_states)
END_PROVIDER

6
src/Determinants/density_matrix.irp.f
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@ -368,13 +368,13 @@ BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
END_DOC
logical :: exists
state_average_weight = 1.d0
state_average_weight(:) = 1.d0
call ezfio_has_determinants_state_average_weight(exists)
if (exists) then
call ezfio_get_determinants_state_average_weight(state_average_weight)
endif
state_average_weight = state_average_weight+1.d-31
state_average_weight = state_average_weight/(sum(state_average_weight))
state_average_weight(:) = state_average_weight(:)+1.d-31
state_average_weight(:) = state_average_weight(:)/(sum(state_average_weight(:)))
END_PROVIDER

38
src/Determinants/determinants.irp.f
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@ -225,34 +225,6 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
END_PROVIDER
subroutine update_psi_average_norm_contrib(w)
implicit none
BEGIN_DOC
! Compute psi_average_norm_contrib for different state average weights w(:)
END_DOC
double precision, intent(in) :: w(N_states)
double precision :: w0(N_states), f
w0(:) = w(:)/sum(w(:))
integer :: i,j,k
do i=1,N_det
psi_average_norm_contrib(i) = psi_coef(i,1)*psi_coef(i,1)*w(1)
enddo
do k=2,N_states
do i=1,N_det
psi_average_norm_contrib(i) = psi_average_norm_contrib(i) + &
psi_coef(i,k)*psi_coef(i,k)*w(k)
enddo
enddo
f = 1.d0/sum(psi_average_norm_contrib(1:N_det))
do i=1,N_det
psi_average_norm_contrib(i) = psi_average_norm_contrib(i)*f
enddo
SOFT_TOUCH psi_average_norm_contrib
end subroutine
BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (psi_det_size) ]
implicit none
BEGIN_DOC
@ -260,14 +232,12 @@ BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (psi_det_size) ]
END_DOC
integer :: i,j,k
double precision :: f
f = 1.d0/dble(N_states)
do i=1,N_det
psi_average_norm_contrib(i) = psi_coef(i,1)*psi_coef(i,1)*f
enddo
do k=2,N_states
psi_average_norm_contrib(:) = 0.d0
do k=1,N_states
do i=1,N_det
psi_average_norm_contrib(i) = psi_average_norm_contrib(i) + &
psi_coef(i,k)*psi_coef(i,k)*f
psi_coef(i,k)*psi_coef(i,k)*state_average_weight(k)
enddo
enddo
f = 1.d0/sum(psi_average_norm_contrib(1:N_det))