mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 11:03:29 +01:00
Norm -> Norm^2
This commit is contained in:
parent
253ec57ae0
commit
7cb492ef3c
@ -61,15 +61,15 @@ logical function testTeethBuilding(minF, N)
|
||||
|
||||
allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
|
||||
|
||||
norm = 0.d0
|
||||
double precision :: norm
|
||||
double precision :: norm2
|
||||
norm2 = 0.d0
|
||||
do i=N_det_generators,1,-1
|
||||
tilde_w(i) = psi_coef_sorted_gen(i,pt2_stoch_istate) * &
|
||||
psi_coef_sorted_gen(i,pt2_stoch_istate)
|
||||
norm = norm + tilde_w(i)
|
||||
norm2 = norm2 + tilde_w(i)
|
||||
enddo
|
||||
|
||||
f = 1.d0/norm
|
||||
f = 1.d0/norm2
|
||||
tilde_w(:) = tilde_w(:) * f
|
||||
|
||||
tilde_cW(0) = -1.d0
|
||||
@ -107,7 +107,7 @@ end function
|
||||
|
||||
|
||||
|
||||
subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
|
||||
subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm2, N_in)
|
||||
use f77_zmq
|
||||
use selection_types
|
||||
|
||||
@ -118,7 +118,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
|
||||
! integer, intent(inout) :: N_in
|
||||
double precision, intent(in) :: relative_error, E(N_states)
|
||||
double precision, intent(out) :: pt2(N_states),error(N_states)
|
||||
double precision, intent(out) :: variance(N_states),norm(N_states)
|
||||
double precision, intent(out) :: variance(N_states),norm2(N_states)
|
||||
|
||||
|
||||
integer :: i, N
|
||||
@ -140,8 +140,8 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
|
||||
if (N_det <= max(4,N_states) .or. pt2_N_teeth < 2) then
|
||||
pt2=0.d0
|
||||
variance=0.d0
|
||||
norm=0.d0
|
||||
call ZMQ_selection(N_in, pt2, variance, norm)
|
||||
norm2=0.d0
|
||||
call ZMQ_selection(N_in, pt2, variance, norm2)
|
||||
error(:) = 0.d0
|
||||
else
|
||||
|
||||
@ -264,7 +264,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
|
||||
nproc_target * 8.d0 * & ! bytes
|
||||
( 0.5d0*pt2_n_tasks_max & ! task_id
|
||||
+ 64.d0*pt2_n_tasks_max & ! task
|
||||
+ 3.d0*pt2_n_tasks_max*N_states & ! pt2, variance, norm
|
||||
+ 3.d0*pt2_n_tasks_max*N_states & ! pt2, variance, norm2
|
||||
+ 1.d0*pt2_n_tasks_max & ! i_generator, subset
|
||||
+ 1.d0*(N_int*2.d0*ii+ ii) & ! selection buffer
|
||||
+ 1.d0*(N_int*2.d0*ii+ ii) & ! sort selection buffer
|
||||
@ -294,7 +294,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
|
||||
|
||||
|
||||
print '(A)', '========== ================= =========== =============== =============== ================='
|
||||
print '(A)', ' Samples Energy Stat. Err Variance Norm Seconds '
|
||||
print '(A)', ' Samples Energy Stat. Err Variance Norm^2 Seconds '
|
||||
print '(A)', '========== ================= =========== =============== =============== ================='
|
||||
|
||||
PROVIDE global_selection_buffer
|
||||
@ -307,7 +307,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
|
||||
pt2(pt2_stoch_istate) = w(pt2_stoch_istate,1)
|
||||
error(pt2_stoch_istate) = w(pt2_stoch_istate,2)
|
||||
variance(pt2_stoch_istate) = w(pt2_stoch_istate,3)
|
||||
norm(pt2_stoch_istate) = w(pt2_stoch_istate,4)
|
||||
norm2(pt2_stoch_istate) = w(pt2_stoch_istate,4)
|
||||
|
||||
else
|
||||
call pt2_slave_inproc(i)
|
||||
@ -338,7 +338,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
|
||||
pt2(k) = 0.d0
|
||||
enddo
|
||||
|
||||
call update_pt2_and_variance_weights(pt2, variance, norm, N_states)
|
||||
call update_pt2_and_variance_weights(pt2, variance, norm2, N_states)
|
||||
|
||||
end subroutine
|
||||
|
||||
@ -352,7 +352,7 @@ subroutine pt2_slave_inproc(i)
|
||||
end
|
||||
|
||||
|
||||
subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, variance, norm, b, N_)
|
||||
subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, variance, norm2, b, N_)
|
||||
use f77_zmq
|
||||
use selection_types
|
||||
use bitmasks
|
||||
@ -362,7 +362,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, varianc
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||
double precision, intent(in) :: relative_error, E
|
||||
double precision, intent(out) :: pt2(N_states), error(N_states)
|
||||
double precision, intent(out) :: variance(N_states), norm(N_states)
|
||||
double precision, intent(out) :: variance(N_states), norm2(N_states)
|
||||
type(selection_buffer), intent(inout) :: b
|
||||
integer, intent(in) :: N_
|
||||
|
||||
@ -421,7 +421,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, varianc
|
||||
pt2(:) = -huge(1.)
|
||||
error(:) = huge(1.)
|
||||
variance(:) = huge(1.)
|
||||
norm(:) = 0.d0
|
||||
norm2(:) = 0.d0
|
||||
S(:) = 0d0
|
||||
S2(:) = 0d0
|
||||
T2(:) = 0d0
|
||||
@ -497,7 +497,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, varianc
|
||||
endif
|
||||
pt2(pt2_stoch_istate) = avg
|
||||
variance(pt2_stoch_istate) = avg2
|
||||
norm(pt2_stoch_istate) = avg3
|
||||
norm2(pt2_stoch_istate) = avg3
|
||||
call wall_time(time)
|
||||
! 1/(N-1.5) : see Brugger, The American Statistician (23) 4 p. 32 (1969)
|
||||
if(c > 2) then
|
||||
@ -757,13 +757,13 @@ END_PROVIDER
|
||||
tilde_w(i) = psi_coef_sorted_gen(i,pt2_stoch_istate)**2 !+ 1.d-20
|
||||
enddo
|
||||
|
||||
double precision :: norm
|
||||
norm = 0.d0
|
||||
double precision :: norm2
|
||||
norm2 = 0.d0
|
||||
do i=N_det_generators,1,-1
|
||||
norm += tilde_w(i)
|
||||
norm2 += tilde_w(i)
|
||||
enddo
|
||||
|
||||
tilde_w(:) = tilde_w(:) / norm
|
||||
tilde_w(:) = tilde_w(:) / norm2
|
||||
|
||||
tilde_cW(0) = -1.d0
|
||||
do i=1,N_det_generators
|
||||
|
||||
@ -19,7 +19,7 @@ BEGIN_PROVIDER [ double precision, variance_match_weight, (N_states) ]
|
||||
variance_match_weight(:) = 1.d0
|
||||
END_PROVIDER
|
||||
|
||||
subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
|
||||
subroutine update_pt2_and_variance_weights(pt2, variance, norm2, N_st)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Updates the PT2- and Variance- matching weights.
|
||||
@ -27,7 +27,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
|
||||
integer, intent(in) :: N_st
|
||||
double precision, intent(in) :: pt2(N_st)
|
||||
double precision, intent(in) :: variance(N_st)
|
||||
double precision, intent(in) :: norm(N_st)
|
||||
double precision, intent(in) :: norm2(N_st)
|
||||
|
||||
double precision :: avg, rpt2(N_st), element, dt, x
|
||||
integer :: k
|
||||
@ -50,7 +50,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
|
||||
|
||||
do k=1,N_st
|
||||
! rPT2
|
||||
rpt2(k) = pt2(k)/(1.d0 + norm(k))
|
||||
rpt2(k) = pt2(k)/(1.d0 + norm2(k))
|
||||
enddo
|
||||
|
||||
avg = sum(pt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero
|
||||
@ -179,7 +179,7 @@ subroutine get_mask_phase(det1, pm, Nint)
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine select_connected(i_generator,E0,pt2,variance,norm,b,subset,csubset)
|
||||
subroutine select_connected(i_generator,E0,pt2,variance,norm2,b,subset,csubset)
|
||||
use bitmasks
|
||||
use selection_types
|
||||
implicit none
|
||||
@ -187,7 +187,7 @@ subroutine select_connected(i_generator,E0,pt2,variance,norm,b,subset,csubset)
|
||||
type(selection_buffer), intent(inout) :: b
|
||||
double precision, intent(inout) :: pt2(N_states)
|
||||
double precision, intent(inout) :: variance(N_states)
|
||||
double precision, intent(inout) :: norm(N_states)
|
||||
double precision, intent(inout) :: norm2(N_states)
|
||||
integer :: k,l
|
||||
double precision, intent(in) :: E0(N_states)
|
||||
|
||||
@ -205,7 +205,7 @@ subroutine select_connected(i_generator,E0,pt2,variance,norm,b,subset,csubset)
|
||||
particle_mask(k,1) = iand(generators_bitmask(k,1,s_part), not(psi_det_generators(k,1,i_generator)) )
|
||||
particle_mask(k,2) = iand(generators_bitmask(k,2,s_part), not(psi_det_generators(k,2,i_generator)) )
|
||||
enddo
|
||||
call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,variance,norm,b,subset,csubset)
|
||||
call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,variance,norm2,b,subset,csubset)
|
||||
deallocate(fock_diag_tmp)
|
||||
end subroutine
|
||||
|
||||
@ -254,7 +254,7 @@ double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2, Nint)
|
||||
end
|
||||
|
||||
|
||||
subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,variance,norm,buf,subset,csubset)
|
||||
subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,variance,norm2,buf,subset,csubset)
|
||||
use bitmasks
|
||||
use selection_types
|
||||
implicit none
|
||||
@ -268,7 +268,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
||||
double precision, intent(in) :: E0(N_states)
|
||||
double precision, intent(inout) :: pt2(N_states)
|
||||
double precision, intent(inout) :: variance(N_states)
|
||||
double precision, intent(inout) :: norm(N_states)
|
||||
double precision, intent(inout) :: norm2(N_states)
|
||||
type(selection_buffer), intent(inout) :: buf
|
||||
|
||||
integer :: h1,h2,s1,s2,s3,i1,i2,ib,sp,k,i,j,nt,ii,sze
|
||||
@ -644,9 +644,9 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
||||
call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
|
||||
|
||||
if(.not.pert_2rdm)then
|
||||
call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf)
|
||||
call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm2, mat, buf)
|
||||
else
|
||||
call fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf,fullminilist, coef_fullminilist_rev, fullinteresting(0))
|
||||
call fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm2, mat, buf,fullminilist, coef_fullminilist_rev, fullinteresting(0))
|
||||
endif
|
||||
end if
|
||||
enddo
|
||||
@ -664,7 +664,7 @@ end subroutine
|
||||
|
||||
|
||||
|
||||
subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf)
|
||||
subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm2, mat, buf)
|
||||
use bitmasks
|
||||
use selection_types
|
||||
implicit none
|
||||
@ -676,7 +676,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
||||
double precision, intent(in) :: E0(N_states)
|
||||
double precision, intent(inout) :: pt2(N_states)
|
||||
double precision, intent(inout) :: variance(N_states)
|
||||
double precision, intent(inout) :: norm(N_states)
|
||||
double precision, intent(inout) :: norm2(N_states)
|
||||
type(selection_buffer), intent(inout) :: buf
|
||||
logical :: ok
|
||||
integer :: s1, s2, p1, p2, ib, j, istate
|
||||
@ -787,7 +787,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
||||
endif
|
||||
pt2(istate) = pt2(istate) + e_pert
|
||||
variance(istate) = variance(istate) + alpha_h_psi * alpha_h_psi
|
||||
norm(istate) = norm(istate) + coef * coef
|
||||
norm2(istate) = norm2(istate) + coef * coef
|
||||
|
||||
!!!DEBUG
|
||||
! pt2(istate) = pt2(istate) - e_pert + alpha_h_psi**2/delta_E
|
||||
|
||||
@ -4,7 +4,7 @@ subroutine run_stochastic_cipsi
|
||||
! Selected Full Configuration Interaction with Stochastic selection and PT2.
|
||||
END_DOC
|
||||
integer :: i,j,k
|
||||
double precision, allocatable :: pt2(:), variance(:), norm(:), rpt2(:), zeros(:)
|
||||
double precision, allocatable :: pt2(:), variance(:), norm2(:), rpt2(:), zeros(:)
|
||||
integer :: to_select
|
||||
logical, external :: qp_stop
|
||||
|
||||
@ -19,7 +19,7 @@ subroutine run_stochastic_cipsi
|
||||
rss = memory_of_double(N_states)*4.d0
|
||||
call check_mem(rss,irp_here)
|
||||
|
||||
allocate (pt2(N_states), zeros(N_states), rpt2(N_states), norm(N_states), variance(N_states))
|
||||
allocate (pt2(N_states), zeros(N_states), rpt2(N_states), norm2(N_states), variance(N_states))
|
||||
|
||||
double precision :: hf_energy_ref
|
||||
logical :: has
|
||||
@ -30,7 +30,7 @@ subroutine run_stochastic_cipsi
|
||||
zeros = 0.d0
|
||||
pt2 = -huge(1.e0)
|
||||
rpt2 = -huge(1.e0)
|
||||
norm = 0.d0
|
||||
norm2 = 0.d0
|
||||
variance = huge(1.e0)
|
||||
|
||||
if (s2_eig) then
|
||||
@ -77,12 +77,12 @@ subroutine run_stochastic_cipsi
|
||||
|
||||
pt2 = 0.d0
|
||||
variance = 0.d0
|
||||
norm = 0.d0
|
||||
norm2 = 0.d0
|
||||
call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
|
||||
norm, to_select) ! Stochastic PT2 and selection
|
||||
norm2, to_select) ! Stochastic PT2 and selection
|
||||
|
||||
do k=1,N_states
|
||||
rpt2(k) = pt2(k)/(1.d0 + norm(k))
|
||||
rpt2(k) = pt2(k)/(1.d0 + norm2(k))
|
||||
enddo
|
||||
|
||||
correlation_energy_ratio = (psi_energy_with_nucl_rep(1) - hf_energy_ref) / &
|
||||
@ -90,7 +90,7 @@ subroutine run_stochastic_cipsi
|
||||
correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
|
||||
|
||||
call write_double(6,correlation_energy_ratio, 'Correlation ratio')
|
||||
call print_summary(psi_energy_with_nucl_rep,pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
|
||||
call print_summary(psi_energy_with_nucl_rep,pt2,error,variance,norm2,N_det,N_occ_pattern,N_states,psi_s2)
|
||||
|
||||
call save_energy(psi_energy_with_nucl_rep, rpt2)
|
||||
|
||||
@ -123,16 +123,16 @@ subroutine run_stochastic_cipsi
|
||||
|
||||
pt2(:) = 0.d0
|
||||
variance(:) = 0.d0
|
||||
norm(:) = 0.d0
|
||||
norm2(:) = 0.d0
|
||||
call ZMQ_pt2(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, &
|
||||
norm,0) ! Stochastic PT2
|
||||
norm2,0) ! Stochastic PT2
|
||||
|
||||
do k=1,N_states
|
||||
rpt2(k) = pt2(k)/(1.d0 + norm(k))
|
||||
rpt2(k) = pt2(k)/(1.d0 + norm2(k))
|
||||
enddo
|
||||
|
||||
call save_energy(psi_energy_with_nucl_rep, rpt2)
|
||||
call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
|
||||
call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm2,N_det,N_occ_pattern,N_states,psi_s2)
|
||||
call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det)
|
||||
call print_extrapolated_energy()
|
||||
endif
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine ZMQ_selection(N_in, pt2, variance, norm)
|
||||
subroutine ZMQ_selection(N_in, pt2, variance, norm2)
|
||||
use f77_zmq
|
||||
use selection_types
|
||||
|
||||
@ -11,7 +11,7 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
|
||||
integer, external :: omp_get_thread_num
|
||||
double precision, intent(out) :: pt2(N_states)
|
||||
double precision, intent(out) :: variance(N_states)
|
||||
double precision, intent(out) :: norm(N_states)
|
||||
double precision, intent(out) :: norm2(N_states)
|
||||
|
||||
! PROVIDE psi_det psi_coef N_det qp_max_mem N_states pt2_F s2_eig N_det_generators
|
||||
|
||||
@ -112,10 +112,10 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
|
||||
enddo
|
||||
endif
|
||||
|
||||
!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2, variance, norm) PRIVATE(i) NUM_THREADS(nproc_target+1)
|
||||
!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2, variance, norm2) PRIVATE(i) NUM_THREADS(nproc_target+1)
|
||||
i = omp_get_thread_num()
|
||||
if (i==0) then
|
||||
call selection_collector(zmq_socket_pull, b, N, pt2, variance, norm)
|
||||
call selection_collector(zmq_socket_pull, b, N, pt2, variance, norm2)
|
||||
else
|
||||
call selection_slave_inproc(i)
|
||||
endif
|
||||
@ -124,7 +124,7 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
|
||||
do i=N_det+1,N_states
|
||||
pt2(i) = 0.d0
|
||||
variance(i) = 0.d0
|
||||
norm(i) = 0.d0
|
||||
norm2(i) = 0.d0
|
||||
enddo
|
||||
if (N_in > 0) then
|
||||
if (s2_eig) then
|
||||
@ -136,10 +136,10 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
|
||||
do k=1,N_states
|
||||
pt2(k) = pt2(k) * f(k)
|
||||
variance(k) = variance(k) * f(k)
|
||||
norm(k) = norm(k) * f(k)
|
||||
norm2(k) = norm2(k) * f(k)
|
||||
enddo
|
||||
|
||||
call update_pt2_and_variance_weights(pt2, variance, norm, N_states)
|
||||
call update_pt2_and_variance_weights(pt2, variance, norm2, N_states)
|
||||
|
||||
end subroutine
|
||||
|
||||
@ -151,7 +151,7 @@ subroutine selection_slave_inproc(i)
|
||||
call run_selection_slave(1,i,pt2_e0_denominator)
|
||||
end
|
||||
|
||||
subroutine selection_collector(zmq_socket_pull, b, N, pt2, variance, norm)
|
||||
subroutine selection_collector(zmq_socket_pull, b, N, pt2, variance, norm2)
|
||||
use f77_zmq
|
||||
use selection_types
|
||||
use bitmasks
|
||||
@ -163,10 +163,10 @@ subroutine selection_collector(zmq_socket_pull, b, N, pt2, variance, norm)
|
||||
integer, intent(in) :: N
|
||||
double precision, intent(out) :: pt2(N_states)
|
||||
double precision, intent(out) :: variance(N_states)
|
||||
double precision, intent(out) :: norm(N_states)
|
||||
double precision, intent(out) :: norm2(N_states)
|
||||
double precision :: pt2_mwen(N_states)
|
||||
double precision :: variance_mwen(N_states)
|
||||
double precision :: norm_mwen(N_states)
|
||||
double precision :: norm2_mwen(N_states)
|
||||
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||
|
||||
@ -192,16 +192,16 @@ subroutine selection_collector(zmq_socket_pull, b, N, pt2, variance, norm)
|
||||
more = 1
|
||||
pt2(:) = 0d0
|
||||
variance(:) = 0.d0
|
||||
norm(:) = 0.d0
|
||||
norm2(:) = 0.d0
|
||||
pt2_mwen(:) = 0.d0
|
||||
variance_mwen(:) = 0.d0
|
||||
norm_mwen(:) = 0.d0
|
||||
norm2_mwen(:) = 0.d0
|
||||
do while (more == 1)
|
||||
call pull_selection_results(zmq_socket_pull, pt2_mwen, variance_mwen, norm_mwen, b2%val(1), b2%det(1,1,1), b2%cur, task_id, ntask)
|
||||
call pull_selection_results(zmq_socket_pull, pt2_mwen, variance_mwen, norm2_mwen, b2%val(1), b2%det(1,1,1), b2%cur, task_id, ntask)
|
||||
|
||||
pt2(:) += pt2_mwen(:)
|
||||
variance(:) += variance_mwen(:)
|
||||
norm(:) += norm_mwen(:)
|
||||
norm2(:) += norm2_mwen(:)
|
||||
do i=1, b2%cur
|
||||
call add_to_selection_buffer(b, b2%det(1,1,i), b2%val(i))
|
||||
if (b2%val(i) > b%mini) exit
|
||||
|
||||
@ -36,7 +36,7 @@ subroutine run
|
||||
integer :: n_det_before, to_select
|
||||
double precision :: threshold_davidson_in
|
||||
|
||||
double precision :: E_CI_before(N_states), relative_error, error(N_states), variance(N_states), norm(N_states), rpt2(N_states)
|
||||
double precision :: E_CI_before(N_states), relative_error, error(N_states), variance(N_states), norm2(N_states), rpt2(N_states)
|
||||
|
||||
pt2(:) = 0.d0
|
||||
|
||||
@ -45,16 +45,16 @@ subroutine run
|
||||
|
||||
if (do_pt2) then
|
||||
call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
|
||||
norm,0) ! Stochastic PT2
|
||||
norm2,0) ! Stochastic PT2
|
||||
else
|
||||
call ZMQ_selection(0, pt2, variance, norm)
|
||||
call ZMQ_selection(0, pt2, variance, norm2)
|
||||
endif
|
||||
|
||||
do k=1,N_states
|
||||
rpt2(k) = pt2(k)/(1.d0 + norm(k))
|
||||
rpt2(k) = pt2(k)/(1.d0 + norm2(k))
|
||||
enddo
|
||||
|
||||
call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
|
||||
call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm2,N_det,N_occ_pattern,N_states,psi_s2)
|
||||
|
||||
call save_energy(E_CI_before,pt2)
|
||||
end
|
||||
|
||||
Loading…
Reference in New Issue
Block a user