From aefd81dffe2e57d87ec463d98b0a8c7b76b478c2 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 5 Oct 2023 15:05:01 +0200 Subject: [PATCH 1/4] Updated EZFIO --- external/ezfio | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/external/ezfio b/external/ezfio index dba01c4f..66d3dd5d 160000 --- a/external/ezfio +++ b/external/ezfio @@ -1 +1 @@ -Subproject commit dba01c4fe0ff7b84c5ecfb1c7c77ec68781311b3 +Subproject commit 66d3dd5d8e05ca564a0c815d636cb58d213a8828 From 106a2eafff25df0004f49395761fb107aad80d20 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 6 Oct 2023 11:46:24 +0200 Subject: [PATCH 2/4] Update qmckl --- configure | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/configure b/configure index 893c7148..c328c4f0 100755 --- a/configure +++ b/configure @@ -231,7 +231,7 @@ EOF EOF elif [[ ${PACKAGE} = qmckl ]] ; then - VERSION=0.5.3 + VERSION=0.5.4 execute << EOF cd "\${QP_ROOT}"/external wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz From 999839b83938ff9797db92b777dcc6de88fbfda1 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 11 Oct 2023 09:42:10 +0200 Subject: [PATCH 3/4] Fixed reversed order in print of extrapolation --- external/ezfio | 2 +- src/iterations/print_extrapolation.irp.f | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/external/ezfio b/external/ezfio index 66d3dd5d..d5805497 160000 --- a/external/ezfio +++ b/external/ezfio @@ -1 +1 @@ -Subproject commit 66d3dd5d8e05ca564a0c815d636cb58d213a8828 +Subproject commit d5805497fa0ef30e70e055cde1ecec2963303e93 diff --git a/src/iterations/print_extrapolation.irp.f b/src/iterations/print_extrapolation.irp.f index a7f85693..24c9845f 100644 --- a/src/iterations/print_extrapolation.irp.f +++ b/src/iterations/print_extrapolation.irp.f @@ -37,7 +37,7 @@ subroutine print_extrapolated_energy write(*,*) 'minimum PT2 ', 'Extrapolated energy ', ' Excitation (a.u) ', ' Excitation (eV) ' write(*,*) '=========== ', '=================== ', '=================== ', '===================' do k=2,N_iter_p - write(*,'(F11.4,X,3(X,F18.8))') pt2_iterations(i,k), extrapolated_energy(k,i), & + write(*,'(F11.4,X,3(X,F18.8))') pt2_iterations(i,N_iter_p+1-k), extrapolated_energy(k,i), & extrapolated_energy(k,i) - extrapolated_energy(k,1), & (extrapolated_energy(k,i) - extrapolated_energy(k,1) ) * 27.211396641308d0 enddo From bce700526d73f5b77e837bc8f34a453c3a504b92 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 11 Oct 2023 10:24:55 +0200 Subject: [PATCH 4/4] Better behavior when DSYGV Failed --- .../diagonalization_hs2_dressed.irp.f | 53 ++++++++++--------- 1 file changed, 29 insertions(+), 24 deletions(-) diff --git a/src/davidson/diagonalization_hs2_dressed.irp.f b/src/davidson/diagonalization_hs2_dressed.irp.f index 7b559925..1ead9d78 100644 --- a/src/davidson/diagonalization_hs2_dressed.irp.f +++ b/src/davidson/diagonalization_hs2_dressed.irp.f @@ -286,7 +286,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_ ! Small h(N_st_diag*itermax,N_st_diag*itermax), & - h_p(N_st_diag*itermax,N_st_diag*itermax), & +! h_p(N_st_diag*itermax,N_st_diag*itermax), & y(N_st_diag*itermax,N_st_diag*itermax), & s_(N_st_diag*itermax,N_st_diag*itermax), & s_tmp(N_st_diag*itermax,N_st_diag*itermax), & @@ -340,7 +340,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_ exit endif - do iter=1,itermax-1 + iter = 0 + do while (iter < itermax-1) + iter += 1 +! do iter=1,itermax-1 shift = N_st_diag*(iter-1) shift2 = N_st_diag*iter @@ -430,30 +433,30 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_ call dgemm('T','N', shift2, shift2, sze, & 1.d0, U, size(U,1), W, size(W,1), & - 0.d0, h, size(h_p,1)) + 0.d0, h, size(h,1)) call dgemm('T','N', shift2, shift2, sze, & 1.d0, U, size(U,1), U, size(U,1), & 0.d0, s_tmp, size(s_tmp,1)) - ! Penalty method - ! -------------- - - if (s2_eig) then - h_p = s_ - do k=1,shift2 - h_p(k,k) = h_p(k,k) - expected_s2 - enddo - if (only_expected_s2) then - alpha = 0.1d0 - h_p = h + alpha*h_p - else - alpha = 0.0001d0 - h_p = h + alpha*h_p - endif - else - h_p = h - alpha = 0.d0 - endif +! ! Penalty method +! ! -------------- +! +! if (s2_eig) then +! h_p = s_ +! do k=1,shift2 +! h_p(k,k) = h_p(k,k) - expected_s2 +! enddo +! if (only_expected_s2) then +! alpha = 0.1d0 +! h_p = h + alpha*h_p +! else +! alpha = 0.0001d0 +! h_p = h + alpha*h_p +! endif +! else +! h_p = h +! alpha = 0.d0 +! endif ! Diagonalize h_p ! --------------- @@ -473,8 +476,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_ call dsygv(1,'V','U',shift2,y,size(y,1), & s_tmp,size(s_tmp,1), lambda, work,lwork,info) deallocate(work) - if (info /= 0) then - stop 'DSYGV Diagonalization failed' + if (info > 0) then + ! Numerical errors propagate. We need to reduce the number of iterations + itermax = iter-1 + exit endif ! Compute Energy for each eigenvector