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Replaced overlap bby pt2 matrix

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Anthony Scemama 2020-09-02 18:50:30 +02:00
parent 202d00ca3a
commit 1cbb3d2fe6
2 changed files with 12 additions and 12 deletions
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1
src/ao_one_e_ints/pseudopot.f90
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@ -1862,6 +1862,7 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
qk = dble(q) qk = dble(q)
two_qkmp1 = 2.d0*(qk+mk)+1.d0 two_qkmp1 = 2.d0*(qk+mk)+1.d0
do k=0,q-1 do k=0,q-1
! possible FPE here. To be checked
s_q_k = two_qkmp1*qk*inverses(k)*s_q_k s_q_k = two_qkmp1*qk*inverses(k)*s_q_k
! if (s_q_k < 1.d-32) then ! if (s_q_k < 1.d-32) then
! s_q_k = 0.d0 ! s_q_k = 0.d0

23
src/cipsi/selection.irp.f
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@ -780,24 +780,23 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
endif endif
enddo enddo
! Gram-Schmidt using input overlap matrix ! ! Gram-Schmidt using input overlap matrix
do istate=1,N_states ! do istate=1,N_states
do jstate=1,istate-1 ! do jstate=1,istate-1
if ( (pt2_overlap(jstate,istate) == 0.d0).or.(pt2_overlap(jstate,jstate) == 0.d0) ) cycle ! if ( (pt2_overlap(jstate,istate) == 0.d0).or.(pt2_overlap(jstate,jstate) == 0.d0) ) cycle
coef(istate) = coef(istate) - pt2_overlap(jstate,istate)/pt2_overlap(jstate,jstate) * coef(jstate) ! coef(istate) = coef(istate) - pt2_overlap(jstate,istate)/pt2_overlap(jstate,jstate) * coef(jstate)
enddo ! enddo
enddo ! enddo
do istate=1, N_states do istate=1, N_states
do jstate=1,N_states
pt2_data % overlap(jstate,istate) += coef(jstate) * coef(istate)
enddo
enddo
do istate=1,N_states
alpha_h_psi = mat(istate, p1, p2) alpha_h_psi = mat(istate, p1, p2)
e_pert = coef(istate) * alpha_h_psi e_pert = coef(istate) * alpha_h_psi
do jstate=1,N_states
pt2_data % overlap(jstate,istate) += coef(jstate) * alpha_h_psi
enddo
pt2_data % variance(istate) += alpha_h_psi * alpha_h_psi pt2_data % variance(istate) += alpha_h_psi * alpha_h_psi
pt2_data % pt2(istate) += e_pert pt2_data % pt2(istate) += e_pert