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qp2
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Using max instead of sum in pt2

This commit is contained in:
Anthony Scemama 2020-09-23 19:21:19 +02:00
parent 82e4299ad6
commit 161517e0ea
1 changed files with 7 additions and 4 deletions
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11
src/cipsi/selection.irp.f
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@ -810,7 +810,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
endif
enddo
do_diag = maxval(dabs(coef)) > 0.001d0
do_diag = sum(dabs(coef)) > 0.001d0
double precision :: eigvalues(N_states+1)
double precision :: work(1+6*(N_states+1)+2*(N_states+1)**2)
@ -883,14 +883,16 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
case(5)
! Variance selection
w = w - alpha_h_psi * alpha_h_psi * s_weight(istate,istate)
! w = w - alpha_h_psi * alpha_h_psi * s_weight(istate,istate)
w = min(w, - alpha_h_psi * alpha_h_psi * s_weight(istate,istate))
! do jstate=1,N_states
! if (istate == jstate) cycle
! w = w + dabs(alpha_h_psi*mat(jstate,p1,p2)) * s_weight(istate,jstate)
! enddo
case(6)
w = w - coef(istate) * coef(istate) * s_weight(istate,istate)
! w = w - coef(istate) * coef(istate) * s_weight(istate,istate)
w = min(w,- coef(istate) * coef(istate) * s_weight(istate,istate))
! do jstate=1,N_states
! if (istate == jstate) cycle
! w = w + dabs(coef(istate)*coef(jstate)) * s_weight(istate,jstate)
@ -898,7 +900,8 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
case default
! Energy selection
w = w + e_pert(istate) * s_weight(istate,istate)
! w = w + e_pert(istate) * s_weight(istate,istate)
w = min(w, e_pert(istate) * s_weight(istate,istate))
! do jstate=1,N_states
! if (istate == jstate) cycle
! w = w + dabs(X(istate)*X(jstate)) * s_weight(istate,jstate)