LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-09 06:53:38 +01:00
Code Releases Activity

All tests are passing for N_Int == 1.

Browse Source
This commit is contained in:
v1j4y 2022-09-15 21:41:10 +02:00
parent 94253c2d36
commit 7618a9202b
2 changed files with 0 additions and 18 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
src/davidson/diagonalization_hcfg.irp.f
View File

@ -334,14 +334,6 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
call calculate_sigma_vector_cfg_nst_naive_store(tmpW,tmpU,N_st_diag,sze_csf,1,sze_csf,0,1)
!ticks_1 = irp_rdtsc()
!print *,' ----Cycles:',(ticks_1-ticks_0)/dble(irp_imax)," ----"
!print *,' tmpW(1,2)=',tmpW(1,2)
!do ii=1,sze
! if (dabs(tmpW(1,ii)) > 1e-18) then
! print *,tmpW(1,ii)
! print *,ii,"somo=",psi_configuration(1,1,ii)," domo=",psi_configuration(1,2,ii)
! endif
!end do
!stop
do kk=1,N_st_diag
do ii=1,sze_csf
W_csf(ii,shift+kk)=tmpW(kk,ii)

10
src/davidson/diagonalization_hs2_dressed.irp.f
View File

@ -361,19 +361,9 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
integer*8 :: irp_imax
irp_imax = 1
!ticks_0 = irp_rdtsc()
!U = 0d0
!U(4587,1)=1.0d0
call H_S2_u_0_nstates_openmp(W(1,shift+1),S_d,U(1,shift+1),N_st_diag,sze)
!ticks_1 = irp_rdtsc()
!print *,' ----Cycles:',(ticks_1-ticks_0)/dble(irp_imax)," ----"
!print *,' tmpW(4587,1)=',W(4587,1)
!do ii=1,sze
! if (dabs(W(ii,1)) > 1e-18) then
! print *,W(ii,1)
! print *,ii,"alpha=",psi_det(1,1,ii)," beta=",psi_det(1,2,ii)
! endif
!end do
!stop
endif
S(1:sze,shift+1:shift+N_st_diag) = real(S_d(1:sze,1:N_st_diag))
! else