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qmcchem
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Cleaned PDMC

This commit is contained in:
Anthony Scemama 2016-11-28 19:45:09 +01:00
parent dc187bea73
commit 4c42654401
2 changed files with 13 additions and 11 deletions
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4
src/PROPERTIES/properties_energy.irp.f
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@ -270,7 +270,9 @@ BEGIN_PROVIDER [ double precision, E_loc_zv ]
BEGIN_DOC
! Zero-variance parameter on E_loc
END_DOC
E_loc_zv = E_loc + (E_trial-E_loc) * dmc_zv_weight
E_loc_zv = E_loc
E_loc_zv += (E_trial-E_loc) * dmc_zv_weight
! E_loc_zv += - time_step*(E_trial**2 + 1.44341217940434 - E_loc**2)*dmc_zv_weight
! E_loc_zv(3) = dmc_zv_weight_half
! E_loc_zv(:) = 0.d0

20
src/SAMPLING/pdmc_step.irp.f
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@ -109,9 +109,9 @@ END_SHELL
endif
integer :: info
double precision :: H(0:pdmc_n_diag/2,0:pdmc_n_diag/2), S(0:pdmc_n_diag/2,0:pdmc_n_diag/2), w(0:pdmc_n_diag/2), work(3*pdmc_n_diag+1)
H = 0.d0
S = 0.d0
! double precision :: H(0:pdmc_n_diag/2,0:pdmc_n_diag/2), S(0:pdmc_n_diag/2,0:pdmc_n_diag/2), w(0:pdmc_n_diag/2), work(3*pdmc_n_diag+1)
! H = 0.d0
! S = 0.d0
do while (loop)
@ -234,13 +234,13 @@ END_SHELL
block_weight += pdmc_pop_weight_mult(pdmc_n_diag) * pdmc_weight(i_walk)
pdmc_pop_weight_mult(0) = 1.d0/pdmc_weight(i_walk)
do k=0,pdmc_n_diag/2
do l=0,pdmc_n_diag/2
H(k,l) += E_loc*pdmc_pop_weight_mult(k+l) * pdmc_weight(i_walk)
S(k,l) += pdmc_pop_weight_mult(k+l) * pdmc_weight(i_walk)
enddo
enddo
H = H + (E_trial - E_loc)
! do k=0,pdmc_n_diag/2
! do l=0,pdmc_n_diag/2
! H(k,l) += E_loc*pdmc_pop_weight_mult(k+l) * pdmc_weight(i_walk)
! S(k,l) += pdmc_pop_weight_mult(k+l) * pdmc_weight(i_walk)
! enddo
! enddo
! H = H + (E_trial - E_loc)
! else
! pdmc_weight(i_walk) = 1.d0