LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-18 12:03:57 +01:00
Code Issues Releases Wiki Activity

Official Lambda_MRCC

Browse Source
This commit is contained in:
Anthony Scemama 2016-03-31 16:48:23 +02:00
parent 39d4186d28
commit 1ae3e9b5f4
2 changed files with 28 additions and 34 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

27
plugins/MRCC_Utils/mrcc_utils.irp.f
View File

@ -6,6 +6,7 @@ BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
integer :: i,k integer :: i,k
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
i_pert_count = 0 i_pert_count = 0
lambda_mrcc = 0.d0 lambda_mrcc = 0.d0
@ -13,40 +14,32 @@ BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
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,&
size(psi_ref_coef,1), N_states,ihpsi_current) size(psi_ref_coef,1), N_states,ihpsi_current)
call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
do k=1,N_states do k=1,N_states
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) = psi_non_ref_coef(i,k)/ihpsi_current(k) lambda_mrcc(k,i) = min(0.d0,psi_non_ref_coef(i,k)/ihpsi_current(k) )
if ( dabs(psi_non_ref_coef(i,k)*ihpsi_current(k)) < 1.d-6 ) then lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
if (lambda_pert / lambda_mrcc(k,i) < 0.5d0 ) then
i_pert_count += 1 i_pert_count += 1
lambda_mrcc(k,i) = 0.d0 lambda_mrcc(k,i) = 0.d0
endif endif
! double precision, parameter :: x = 2.d0
! if (lambda_mrcc(k,i) > x) then
! lambda_mrcc(k,i) = x
! else if (lambda_mrcc(k,i) < -x) then
! lambda_mrcc(k,i) = -x
! endif
enddo enddo
enddo enddo
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
print*,'psi_coef_ref_ratio = ',psi_ref_coef(2,1)/psi_ref_coef(1,1) print*,'psi_coef_ref_ratio = ',psi_ref_coef(2,1)/psi_ref_coef(1,1)
print*,'lambda min/max = ',maxval(dabs(lambda_mrcc)), minval(dabs(lambda_mrcc)) print*,'lambda max = ',maxval(dabs(lambda_mrcc))
END_PROVIDER END_PROVIDER
!BEGIN_PROVIDER [ double precision, delta_ij_non_ref, (N_det_non_ref, N_det_non_ref,N_states) ]
!implicit none
!BEGIN_DOC
!! Dressing matrix in SD basis
!END_DOC
!delta_ij_non_ref = 0.d0
!call H_apply_mrcc_simple(delta_ij_non_ref,N_det_non_ref)
!END_PROVIDER
BEGIN_PROVIDER [ double precision, hij_mrcc, (N_det_non_ref,N_det_ref) ] BEGIN_PROVIDER [ double precision, hij_mrcc, (N_det_non_ref,N_det_ref) ]
implicit none implicit none

1
plugins/Psiref_CAS/psi_ref.irp.f
View File

@ -23,6 +23,7 @@ use bitmasks
psi_ref_coef(i,k) = psi_cas_coef(i,k) psi_ref_coef(i,k) = psi_cas_coef(i,k)
enddo enddo
enddo enddo
call normalize(psi_ref_coef, N_det_ref)
END_PROVIDER END_PROVIDER