LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-03 20:54:00 +01:00
Code Issues Releases Wiki Activity

Corrected bugs in CASSD

Browse Source
This commit is contained in:
Anthony Scemama 2016-09-30 15:37:45 +02:00
parent b21cfe99c8
commit 53306453c2
2 changed files with 5 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
plugins/CAS_SD/cas_sd_selected.irp.f
View File

@ -115,7 +115,7 @@ program full_ci
call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int) call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
exc_max = max(exc_max,degree) exc_max = max(exc_max,degree)
enddo enddo
print *, psi_coef_cas_diagonalized(i,:) print *, psi_cas_coef(i,:)
call debug_det(psi_cas(1,1,i),N_int) call debug_det(psi_cas(1,1,i),N_int)
print *, '' print *, ''
enddo enddo

5
src/Davidson/diagonalization_hs2.irp.f
View File

@ -177,6 +177,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
converged = .False. converged = .False.
do k=1,N_st
call normalize(u_in(1,k),sze)
enddo
do k=N_st+1,N_st_diag do k=N_st+1,N_st_diag
do i=1,sze do i=1,sze
double precision :: r1, r2 double precision :: r1, r2
@ -194,7 +198,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
call normalize(u_in(1,k),sze) call normalize(u_in(1,k),sze)
enddo enddo
do while (.not.converged) do while (.not.converged)