LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-31 15:45:43 +01:00
Code Releases Activity

Removed test code.

Browse Source
This commit is contained in:
v1j4y 2022-12-19 13:53:55 +01:00
parent c3c61d4ba1
commit 6f86f05e7f
1 changed files with 20 additions and 20 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

40
src/davidson/diagonalization_hcfg.irp.f
View File

@ -112,8 +112,8 @@ 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 :: tmpU(:,:), tmpW(:,:)
double precision, pointer :: W(:,:), W_csf(:,:)
double precision, pointer :: W2(:,:), W_csf2(:,:)
double precision, allocatable :: U2(:,:), U_csf2(:,:)
!double precision, pointer :: W2(:,:), W_csf2(:,:)
!double precision, allocatable :: U2(:,:), U_csf2(:,:)
logical :: disk_based
double precision :: energy_shift(N_st_diag_in*davidson_sze_max)
@ -236,15 +236,15 @@ 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/))
else
allocate(W(sze,N_st_diag),W_csf(sze_csf,N_st_diag*itermax))
allocate(W2(sze,N_st_diag),W_csf2(sze_csf,N_st_diag*itermax))
!allocate(W2(sze,N_st_diag),W_csf2(sze_csf,N_st_diag*itermax))
endif
allocate( &
! Large
U(sze,N_st_diag), &
U2(sze,N_st_diag), &
!U2(sze,N_st_diag), &
U_csf(sze_csf,N_st_diag*itermax), &
U_csf2(sze_csf,N_st_diag*itermax), &
!U_csf2(sze_csf,N_st_diag*itermax), &
! Small
h(N_st_diag*itermax,N_st_diag*itermax), &
@ -329,8 +329,8 @@ 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)
enddo
enddo
tmpU =0.0d0
tmpU(1,1)=1.0d0
!tmpU =0.0d0
!tmpU(1,1)=1.0d0
double precision :: irp_rdtsc
double precision :: ticks_0, ticks_1
integer*8 :: irp_imax
@ -345,19 +345,19 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
enddo
enddo
U_csf = 0.0d0
U_csf(1,1) = 1.0d0
u_in = 0.0d0
call convertWFfromCSFtoDET(N_st_diag,tmpU,U2)
call H_u_0_nstates_openmp(u_in,U2,N_st_diag,sze)
call convertWFfromDETtoCSF(N_st_diag,u_in(1,1),W_csf2(1,1))
do i=1,sze_csf
print *,"I=",i," qp=",W_csf2(i,1)," my=",W_csf(i,1)," diff=",dabs(W_csf2(i,1))-dabs(W_csf(i,1))
!if(dabs(dabs(W_csf2(i,1))-dabs(W_csf(i,1))) .gt. 1.0e-10)then
! print *,"somo=",psi_configuration(1,1,i)," domo=",psi_configuration(1,2,i)," diff=",dabs(W_csf2(i,1))-dabs(W_csf(i,1))
!endif
end do
stop
!U_csf = 0.0d0
!U_csf(1,1) = 1.0d0
!u_in = 0.0d0
!call convertWFfromCSFtoDET(N_st_diag,tmpU,U2)
!call H_u_0_nstates_openmp(u_in,U2,N_st_diag,sze)
!call convertWFfromDETtoCSF(N_st_diag,u_in(1,1),W_csf2(1,1))
!do i=1,sze_csf
! print *,"I=",i," qp=",W_csf2(i,1)," my=",W_csf(i,1)," diff=",dabs(W_csf2(i,1))-dabs(W_csf(i,1))
! !if(dabs(dabs(W_csf2(i,1))-dabs(W_csf(i,1))) .gt. 1.0e-10)then
! ! print *,"somo=",psi_configuration(1,1,i)," domo=",psi_configuration(1,2,i)," diff=",dabs(W_csf2(i,1))-dabs(W_csf(i,1))
! !endif
!end do
!stop
deallocate(tmpW)
deallocate(tmpU)
endif