From 3d1c30700889a34094a345037876a09f00e1ebda Mon Sep 17 00:00:00 2001 From: eginer Date: Fri, 14 Apr 2023 10:56:07 +0200 Subject: [PATCH 1/2] canged h_p to h --- src/davidson/diagonalization_hs2_dressed.irp.f | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/davidson/diagonalization_hs2_dressed.irp.f b/src/davidson/diagonalization_hs2_dressed.irp.f index bbbab2d4..dc42b9a8 100644 --- a/src/davidson/diagonalization_hs2_dressed.irp.f +++ b/src/davidson/diagonalization_hs2_dressed.irp.f @@ -466,8 +466,8 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_ double precision, allocatable :: work(:) -! y = h - y = h_p + y = h +! y = h_p lwork = -1 allocate(work(1)) call dsygv(1,'V','U',shift2,y,size(y,1), & From 6b4bf5b601fb759772be99af301b4959d17c18e6 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 18 Apr 2023 14:41:08 +0200 Subject: [PATCH 2/2] Raise error --- external/ezfio | 2 +- external/irpf90 | 2 +- external/qp2-dependencies | 2 +- scripts/compilation/qp_create_ninja | 2 +- 4 files changed, 4 insertions(+), 4 deletions(-) diff --git a/external/ezfio b/external/ezfio index d5805497..ed1df9f3 160000 --- a/external/ezfio +++ b/external/ezfio @@ -1 +1 @@ -Subproject commit d5805497fa0ef30e70e055cde1ecec2963303e93 +Subproject commit ed1df9f3c1f51752656ca98da5693a4119add05c diff --git a/external/irpf90 b/external/irpf90 index 0007f72f..33ca5e10 160000 --- a/external/irpf90 +++ b/external/irpf90 @@ -1 +1 @@ -Subproject commit 0007f72f677fe7d61c5e1ed461882cb239517102 +Subproject commit 33ca5e1018f3bbb5e695e6ee558f5dac0753b271 diff --git a/external/qp2-dependencies b/external/qp2-dependencies index 6e23ebac..9e5b27ce 160000 --- a/external/qp2-dependencies +++ b/external/qp2-dependencies @@ -1 +1 @@ -Subproject commit 6e23ebac001acae91d1c762ca934e09a9b7d614a +Subproject commit 9e5b27ce5a174901765cec9db9e7b2aa6170a5de diff --git a/scripts/compilation/qp_create_ninja b/scripts/compilation/qp_create_ninja index aad85778..27b34901 100755 --- a/scripts/compilation/qp_create_ninja +++ b/scripts/compilation/qp_create_ninja @@ -25,7 +25,7 @@ except ImportError: "quantum_package.rc")) print("\n".join(["", "Error:", "source %s" % f, ""])) - sys.exit(1) + raise # Compress path def comp_path(path):