mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-11 06:03:30 +01:00
Replaced overlap bby pt2 matrix
This commit is contained in:
parent
202d00ca3a
commit
1cbb3d2fe6
@ -1862,6 +1862,7 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
|
||||
qk = dble(q)
|
||||
two_qkmp1 = 2.d0*(qk+mk)+1.d0
|
||||
do k=0,q-1
|
||||
! possible FPE here. To be checked
|
||||
s_q_k = two_qkmp1*qk*inverses(k)*s_q_k
|
||||
! if (s_q_k < 1.d-32) then
|
||||
! s_q_k = 0.d0
|
||||
|
@ -780,24 +780,23 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
||||
endif
|
||||
enddo
|
||||
|
||||
! Gram-Schmidt using input overlap matrix
|
||||
do istate=1,N_states
|
||||
do jstate=1,istate-1
|
||||
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)
|
||||
enddo
|
||||
enddo
|
||||
! ! Gram-Schmidt using input overlap matrix
|
||||
! do istate=1,N_states
|
||||
! do jstate=1,istate-1
|
||||
! 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)
|
||||
! enddo
|
||||
! enddo
|
||||
|
||||
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)
|
||||
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 % pt2(istate) += e_pert
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user