LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00
Code Releases Activity

Removed debug allocate.

Browse Source
This commit is contained in:
v1j4y 2022-06-17 22:43:16 +02:00
parent 72a762c8e3
commit 651b99b431
1 changed files with 0 additions and 21 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

21
src/davidson/diagonalization_hcfg.irp.f
View File

@ -112,7 +112,6 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
double precision, allocatable :: U(:,:), U_csf(:,:), overlap(:,:) double precision, allocatable :: U(:,:), U_csf(:,:), overlap(:,:)
double precision, allocatable :: tmpU(:,:), tmpW(:,:) double precision, allocatable :: tmpU(:,:), tmpW(:,:)
double precision, pointer :: W(:,:), W_csf(:,:) double precision, pointer :: W(:,:), W_csf(:,:)
double precision, pointer :: W2(:,:), U2(:,:)
logical :: disk_based logical :: disk_based
double precision :: energy_shift(N_st_diag_in*davidson_sze_max) double precision :: energy_shift(N_st_diag_in*davidson_sze_max)
@ -235,13 +234,11 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
call c_f_pointer(ptr_w, W_csf, (/sze_csf,N_st_diag*itermax/)) call c_f_pointer(ptr_w, W_csf, (/sze_csf,N_st_diag*itermax/))
else else
allocate(W(sze,N_st_diag),W_csf(sze_csf,N_st_diag*itermax)) allocate(W(sze,N_st_diag),W_csf(sze_csf,N_st_diag*itermax))
allocate(W2(sze,N_st_diag))
endif endif
allocate( & allocate( &
! Large ! Large
U(sze,N_st_diag), & U(sze,N_st_diag), &
U2(sze,N_st_diag), &
U_csf(sze_csf,N_st_diag*itermax), & U_csf(sze_csf,N_st_diag*itermax), &
! Small ! Small
@ -327,10 +324,6 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
tmpU(kk,ii) = U_csf(ii,shift+kk) tmpU(kk,ii) = U_csf(ii,shift+kk)
enddo enddo
enddo enddo
!do j=1,1
! print *,"====> J=",j
!tmpU=0.0d0
!tmpU(1,j)=1.0d0
call calculate_sigma_vector_cfg_nst_naive_store(tmpW,tmpU,N_st_diag,sze_csf,1,sze_csf,0,1) call calculate_sigma_vector_cfg_nst_naive_store(tmpW,tmpU,N_st_diag,sze_csf,1,sze_csf,0,1)
do kk=1,N_st_diag do kk=1,N_st_diag
do ii=1,sze_csf do ii=1,sze_csf
@ -338,20 +331,6 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
enddo enddo
enddo enddo
!U_csf=0.0d0
!U_csf(j,1)=1.0d0
!call convertWFfromCSFtoDET(N_st_diag,U_csf(1,1),U(1,1))
!call H_u_0_nstates_openmp(U2,U,N_st_diag,sze)
!call convertWFfromDETtoCSF(N_st_diag,U2(1,1),W2(1,1))
!print *," w2=",W2(j,1)
!do i=1,sze_csf
! print *, " i=",i,"qp=",W2(i,1)," my=",W_csf(i,1),dabs(dabs(W2(i,1))-dabs(W_csf(i,1)))
! if(dabs(dabs(W2(i,1))-dabs(W_csf(i,1))) .ge. 1.0e-10)then
! print *," somo=",psi_configuration(1,1,i)," domo=",psi_configuration(1,2,i)
! endif
!end do
!end do
!stop
deallocate(tmpW) deallocate(tmpW)
deallocate(tmpU) deallocate(tmpU)
endif endif