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Comments in SVD of MRCC

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This commit is contained in:
Anthony Scemama 2016-10-11 22:46:12 +02:00
parent 7fcb4008de
commit fa3ffdd696
1 changed files with 34 additions and 11 deletions
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45
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -810,14 +810,18 @@ END_PROVIDER
if(res < 1d-8) exit
end do
! rho_mrcc now contains A.X
norm = 0.d0
do i=1,N_det_non_ref
norm = norm + rho_mrcc(i,s)*rho_mrcc(i,s)
enddo
! Norm now contains the norm of A.X
do i=1,N_det_ref
norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s)
enddo
! Norm now contains the norm of Psi + A.X
print *, k, "res : ", res, "norm : ", sqrt(norm)
@ -829,30 +833,46 @@ END_PROVIDER
if (rho_mrcc(i,s) == 0.d0) then
rho_mrcc(i,s) = 1.d-32
endif
! f is such that f.\tilde{c_i} = c_i
f = psi_non_ref_coef(i,s) / rho_mrcc(i,s)
! Avoid numerical instabilities
f = min(f,2.d0)
f = max(f,-2.d0)
norm = norm + f*f *rho_mrcc(i,s)*rho_mrcc(i,s)
rho_mrcc(i,s) = f
enddo
! norm now contains the norm of |T.Psi_0>
! rho_mrcc now contains the f factors
f = 1.d0/norm
norm = 0.d0
do i=1,N_det_non_ref
norm = norm + psi_non_ref_coef(i,s)*psi_non_ref_coef(i,s)
enddo
f = dsqrt(f*norm)
! f now contains 1/ <T.Psi_0|T.Psi_0>
print *, 'norm of |T Psi_0> = ', norm*f*f
norm = 1.d0
do i=1,N_det_ref
norm = norm - psi_ref_coef(i,s)*psi_ref_coef(i,s)
enddo
! norm now contains <Psi_SD|Psi_SD>
f = dsqrt(f*norm)
! f normalises T.Psi_0 such that (1+T)|Psi> is normalized
norm = norm*f
print *, 'norm of |T Psi_0> = ', dsqrt(norm)
do i=1,N_det_ref
norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s)
enddo
do i=1,N_det_non_ref
rho_mrcc(i,s) = rho_mrcc(i,s) * f
enddo
! rho_mrcc now contains the product of the scaling factors and the
! normalization constant
end do
print *, "done"
END_PROVIDER
@ -860,13 +880,17 @@ BEGIN_PROVIDER [ double precision, dij, (N_det_ref, N_det_non_ref, N_states) ]
integer :: s,i,j
double precision, external :: get_dij_index
print *, "computing amplitudes..."
!$OMP PARALLEL DEFAULT(shared) PRIVATE(s,i,j)
do s=1, N_states
!$OMP DO
do i=1, N_det_non_ref
do j=1, N_det_ref
dij(j, i, s) = get_dij_index(j, i, s, N_int)
end do
end do
!$OMP END DO
end do
!$OMP END PARALLEL
print *, "done computing amplitudes"
END_PROVIDER
@ -879,10 +903,9 @@ double precision function get_dij_index(II, i, s, Nint)
double precision :: HIi, phase
if(lambda_type == 0) then
get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint)
! get_dij_index = get_dij_index * rho_mrcc(i,s)
call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int)
get_dij_index = get_dij_index * rho_mrcc(i,s) * phase
get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase
get_dij_index = get_dij_index * rho_mrcc(i,s)
else
call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi)
get_dij_index = HIi * lambda_mrcc(s, i)