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This commit is contained in:
Anthony Scemama 2016-12-09 15:52:55 +01:00
parent c07b0381b7
commit b9255c1a51
2 changed files with 3 additions and 0 deletions
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1
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -33,6 +33,7 @@ END_PROVIDER
if (ihpsi_current(k) == 0.d0) then if (ihpsi_current(k) == 0.d0) then
ihpsi_current(k) = 1.d-32 ihpsi_current(k) = 1.d-32
endif endif
! lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k)
lambda_mrcc(k,i) = min(-1.d-32,psi_non_ref_coef(i,k)/ihpsi_current(k) ) lambda_mrcc(k,i) = min(-1.d-32,psi_non_ref_coef(i,k)/ihpsi_current(k) )
lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii) lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
if (lambda_pert / lambda_mrcc(k,i) < 0.5d0) then if (lambda_pert / lambda_mrcc(k,i) < 0.5d0) then

2
plugins/QmcChem/e_curve_qmc.irp.f
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@ -5,6 +5,8 @@ program e_curve
double precision :: norm, E, hij, num, ci, cj double precision :: norm, E, hij, num, ci, cj
integer, allocatable :: iorder(:) integer, allocatable :: iorder(:)
double precision , allocatable :: norm_sort(:) double precision , allocatable :: norm_sort(:)
PROVIDE mo_bielec_integrals_in_map
nab = n_det_alpha_unique+n_det_beta_unique nab = n_det_alpha_unique+n_det_beta_unique
allocate ( norm_sort(0:nab), iorder(0:nab) ) allocate ( norm_sort(0:nab), iorder(0:nab) )