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analyze_wf

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This commit is contained in:
Anthony Scemama 2018-04-09 18:34:45 +02:00
parent af1c600a53
commit 7411dd2891
2 changed files with 7 additions and 3 deletions
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8
plugins/analyze_wf/occupation.irp.f
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@ -8,13 +8,17 @@ subroutine get_occupation_from_dets(istate,occupation)
integer :: i,j, ispin integer :: i,j, ispin
integer :: list(N_int*bit_kind_size,2) integer :: list(N_int*bit_kind_size,2)
integer :: n_elements(2) integer :: n_elements(2)
double precision :: c double precision :: c, norm_2
ASSERT (istate > 0) ASSERT (istate > 0)
ASSERT (istate <= N_states) ASSERT (istate <= N_states)
occupation = 0.d0 occupation = 0.d0
double precision, external :: u_dot_u
norm_2 = 1.d0/u_dot_u(psi_coef(1,istate),N_det)
do i=1,N_det do i=1,N_det
c = psi_coef(i,istate)*psi_coef(i,istate) c = psi_coef(i,istate)*psi_coef(i,istate)*norm_2
call bitstring_to_list_ab(psi_det(1,1,i), list, n_elements, N_int) call bitstring_to_list_ab(psi_det(1,1,i), list, n_elements, N_int)
do ispin=1,2 do ispin=1,2
do j=1,n_elements(ispin) do j=1,n_elements(ispin)

2
plugins/dress_zmq/dress_stoch_routines.irp.f
View File

@ -369,7 +369,7 @@ end function
! gen_per_cp : number of generators per checkpoint ! gen_per_cp : number of generators per checkpoint
END_DOC END_DOC
comb_teeth = 64 comb_teeth = 64
N_cps_max = 64 N_cps_max = 256
gen_per_cp = (N_det_generators / N_cps_max) + 1 gen_per_cp = (N_det_generators / N_cps_max) + 1
END_PROVIDER END_PROVIDER