LCPQ/quantum_package
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Merge branch 'develop'

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This commit is contained in:
Anthony Scemama 2016-09-11 22:46:16 +02:00
commit 3ef5c490ef
2 changed files with 12 additions and 12 deletions
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4
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -842,8 +842,8 @@ END_PROVIDER
endif
f = psi_non_ref_coef(i,s) / rho_mrcc(i,s)
! Avoid numerical instabilities
f = min(f, 10.d0)
f = max(f, -10.d0)
f = min(f,10.d0)
f = max(f,-10.d0)
norm = norm + f*f *rho_mrcc(i,s)*rho_mrcc(i,s)
rho_mrcc(i,s) = f
enddo

20
plugins/mrcepa0/mrcepa0_general.irp.f
View File

@ -76,16 +76,16 @@ subroutine run_pt2(N_st,energy)
threshold_generators = 0.999d0
N_det_generators = lambda_mrcc_pt3(0) + N_det_ref
N_det_selectors = lambda_mrcc_pt3(0) + N_det_ref
N_det_generators = lambda_mrcc_pt3(0)
N_det_selectors = lambda_mrcc_pt3(0)
psi_det_generators(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref)
psi_selectors(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref)
psi_coef_generators(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:)
psi_selectors_coef(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:)
! psi_det_generators(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref)
! psi_selectors(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref)
! psi_coef_generators(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:)
! psi_selectors_coef(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:)
do i=N_det_ref+1,N_det_generators
j = lambda_mrcc_pt3(i-N_det_ref)
do i=1,N_det_generators
j = lambda_mrcc_pt3(i)
do k=1,N_int
psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
@ -133,9 +133,9 @@ subroutine run_pt2(N_st,energy)
print *, "2-3 :",pt2, pt3
print *, "3-2 :",pt3, pt2
print *, lambda_mrcc_pt3(0), N_det, N_det_ref, psi_coef(1,1), psi_ref_coef(1,1)
pt2 = pt2 - pt3
pt2 = pt3 - pt2
print *, 'Final step'
print *, 'N_det = ', N_det