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changes in lambda

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This commit is contained in:
Yann GARNIRON 2016-06-03 16:45:11 +02:00
parent acc8a8bb7e
commit d296285946
1 changed files with 24 additions and 8 deletions
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26
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -16,6 +16,7 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, lambda_mrcc_old, (N_states,psi_det_size) ] BEGIN_PROVIDER [ double precision, lambda_mrcc_old, (N_states,psi_det_size) ]
&BEGIN_PROVIDER [ integer, lambda_mrcc_pt2_old, (0:psi_det_size) ] &BEGIN_PROVIDER [ integer, lambda_mrcc_pt2_old, (0:psi_det_size) ]
&BEGIN_PROVIDER [ integer, lambda_mrcc_pt3_old, (0:psi_det_size) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m) cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
@ -24,13 +25,20 @@ BEGIN_PROVIDER [ double precision, lambda_mrcc_old, (N_states,psi_det_size) ]
double precision :: ihpsi_current(N_states) double precision :: ihpsi_current(N_states)
integer :: i_pert_count integer :: i_pert_count
double precision :: hii, lambda_pert double precision :: hii, lambda_pert
integer :: N_lambda_mrcc_pt2 integer :: N_lambda_mrcc_pt2, N_lambda_mrcc_pt3
double precision, parameter :: x = 2.d0 double precision, parameter :: x = 2.d0
double precision :: nurm
i_pert_count = 0 i_pert_count = 0
lambda_mrcc_old = 0.d0 lambda_mrcc_old = 0.d0
N_lambda_mrcc_pt2 = 0 N_lambda_mrcc_pt2 = 0
N_lambda_mrcc_pt3 = 0
lambda_mrcc_pt2_old(0) = 0 lambda_mrcc_pt2_old(0) = 0
lambda_mrcc_pt3_old(0) = 0
if(N_states > 1) stop "old lambda N_states == 1"
nurm = 0d0
do i=1,N_det_ref
nurm += psi_ref_coef(i,1)**2
end do
do i=1,N_det_non_ref do i=1,N_det_non_ref
call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref, & call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref, &
@ -41,18 +49,24 @@ BEGIN_PROVIDER [ double precision, lambda_mrcc_old, (N_states,psi_det_size) ]
ihpsi_current(k) = 1.d-32 ihpsi_current(k) = 1.d-32
endif endif
lambda_mrcc_old(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k) lambda_mrcc_old(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k)
if ( dabs(psi_non_ref_coef(i,k)*ihpsi_current(k)) < 1.d-5 ) then !if ( dabs(psi_non_ref_coef(i,k)*ihpsi_current(k)) < 1.d-5 .or. lambda_mrcc_old(k,i) > 0d0) then
if ( dabs(ihpsi_current(k))*sqrt(psi_non_ref_coef(i,k)**2 / nurm) < 1.d-5 .or. lambda_mrcc_old(k,i) > 0d0) then
i_pert_count += 1 i_pert_count += 1
lambda_mrcc_old(k,i) = 0.d0 lambda_mrcc_old(k,i) = 0.d0
if (lambda_mrcc_pt2_old(N_lambda_mrcc_pt2) /= i) then if (lambda_mrcc_pt2_old(N_lambda_mrcc_pt2) /= i) then
N_lambda_mrcc_pt2 += 1 N_lambda_mrcc_pt2 += 1
lambda_mrcc_pt2_old(N_lambda_mrcc_pt2) = i lambda_mrcc_pt2_old(N_lambda_mrcc_pt2) = i
endif endif
else
if (lambda_mrcc_pt3_old(N_lambda_mrcc_pt3) /= i) then
N_lambda_mrcc_pt3 += 1
lambda_mrcc_pt3_old(N_lambda_mrcc_pt3) = i
endif
endif
! lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii) ! lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
! if((ihpsi_current(k) * lambda_pert) < 0.5d0 * psi_non_ref_coef_restart(i,k) ) then ! if((ihpsi_current(k) * lambda_pert) < 0.5d0 * psi_non_ref_coef_restart(i,k) ) then
! lambda_mrcc_old(k,i) = 0.d0 ! lambda_mrcc_old(k,i) = 0.d0
! endif ! endif
endif
if (lambda_mrcc_old(k,i) > x) then if (lambda_mrcc_old(k,i) > x) then
lambda_mrcc_old(k,i) = x lambda_mrcc_old(k,i) = x
@ -62,6 +76,7 @@ BEGIN_PROVIDER [ double precision, lambda_mrcc_old, (N_states,psi_det_size) ]
enddo enddo
enddo enddo
lambda_mrcc_pt2_old(0) = N_lambda_mrcc_pt2 lambda_mrcc_pt2_old(0) = N_lambda_mrcc_pt2
lambda_mrcc_pt3_old(0) = N_lambda_mrcc_pt3
print*,'N_det_non_ref = ',N_det_non_ref print*,'N_det_non_ref = ',N_det_non_ref
print*,'Number of ignored determinants = ',i_pert_count print*,'Number of ignored determinants = ',i_pert_count
@ -89,6 +104,7 @@ END_PROVIDER
if(old_lambda) then if(old_lambda) then
lambda_mrcc = lambda_mrcc_old lambda_mrcc = lambda_mrcc_old
lambda_mrcc_pt2 = lambda_mrcc_pt2_old lambda_mrcc_pt2 = lambda_mrcc_pt2_old
lambda_mrcc_pt3 = lambda_mrcc_pt3_old
else else
i_pert_count = 0 i_pert_count = 0
lambda_mrcc = 0.d0 lambda_mrcc = 0.d0
@ -105,7 +121,7 @@ END_PROVIDER
if (ihpsi_current(k) == 0.d0) then if (ihpsi_current(k) == 0.d0) then
ihpsi_current(k) = 1.d-32 ihpsi_current(k) = 1.d-32
endif endif
lambda_mrcc(k,i) = min(1.d-32,psi_non_ref_coef(i,k)/ihpsi_current(k) ) lambda_mrcc(k,i) = min(-1.d-32,psi_non_ref_coef(i,k)/ihpsi_current(k) )
lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii) lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
if (lambda_pert / lambda_mrcc(k,i) < 0.5d0) then if (lambda_pert / lambda_mrcc(k,i) < 0.5d0) then
i_pert_count += 1 i_pert_count += 1