From 6f86f05e7fa027cf2ade3d160d679a9755e45225 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Mon, 19 Dec 2022 13:53:55 +0100 Subject: [PATCH] Removed test code. --- src/davidson/diagonalization_hcfg.irp.f | 40 ++++++++++++------------- 1 file changed, 20 insertions(+), 20 deletions(-) diff --git a/src/davidson/diagonalization_hcfg.irp.f b/src/davidson/diagonalization_hcfg.irp.f index b88c188d..8e12b9c8 100644 --- a/src/davidson/diagonalization_hcfg.irp.f +++ b/src/davidson/diagonalization_hcfg.irp.f @@ -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