From 1056b8172b37508e9921a79093a716353859e04e Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Thu, 19 Jan 2017 16:39:27 -0600 Subject: [PATCH 01/14] Update configure --- configure | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/configure b/configure index a602eced..4cb8f819 100755 --- a/configure +++ b/configure @@ -112,7 +112,7 @@ patch = Info( default_path=join(QP_ROOT_BIN, "patch")) irpf90 = Info( - url='{head}/LCPQ/irpf90/{tail}'.format(**path_github), + url='{head}/TApplencourt/irpf90/{tail}'.format(**path_github), description=' IRPF90', default_path=join(QP_ROOT_BIN, "irpf90")) From 933efb26f6b87a67a8ce74198874555eb0be79de Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Wed, 25 Jan 2017 19:58:10 -0600 Subject: [PATCH 02/14] Update sort.irp.f --- src/Utils/sort.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Utils/sort.irp.f b/src/Utils/sort.irp.f index b0decc33..4f16dd08 100644 --- a/src/Utils/sort.irp.f +++ b/src/Utils/sort.irp.f @@ -156,7 +156,7 @@ BEGIN_TEMPLATE iorder(i) = i0 enddo - end subroutine heap_$Xsort$big + end subroutine heap_$Xsort_big subroutine $Xsort(x,iorder,isize) implicit none From 885ae024587b97d11ab2089f37ac79b2c68e590e Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Wed, 25 Jan 2017 20:06:48 -0600 Subject: [PATCH 03/14] Update sort.irp.f --- src/Utils/sort.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Utils/sort.irp.f b/src/Utils/sort.irp.f index 4f16dd08..dd7fbc33 100644 --- a/src/Utils/sort.irp.f +++ b/src/Utils/sort.irp.f @@ -248,7 +248,7 @@ BEGIN_TEMPLATE iorder(j+1_8) = i0 enddo - end subroutine insertion_$Xsort + end subroutine insertion_$Xsort_big subroutine $Xset_order_big(x,iorder,isize) implicit none From 191df237d7962ce64ede5bd689c4a5b1f9652f2f Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Wed, 25 Jan 2017 20:14:11 -0600 Subject: [PATCH 04/14] Update selection.irp.f --- plugins/Full_CI_ZMQ/selection.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/plugins/Full_CI_ZMQ/selection.irp.f b/plugins/Full_CI_ZMQ/selection.irp.f index 3f351004..b0078b18 100644 --- a/plugins/Full_CI_ZMQ/selection.irp.f +++ b/plugins/Full_CI_ZMQ/selection.irp.f @@ -112,7 +112,7 @@ double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2) if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1_1 get_phase_bi = res(iand(np,1_1)) -end subroutine +end function From 1f42b7092a72af16bd26f40e576f456f842f88e7 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Wed, 25 Jan 2017 20:19:34 -0600 Subject: [PATCH 05/14] Update selection.irp.f --- plugins/CAS_SD_ZMQ/selection.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/plugins/CAS_SD_ZMQ/selection.irp.f b/plugins/CAS_SD_ZMQ/selection.irp.f index f90ee488..33aab57d 100644 --- a/plugins/CAS_SD_ZMQ/selection.irp.f +++ b/plugins/CAS_SD_ZMQ/selection.irp.f @@ -112,7 +112,7 @@ double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2) if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1_1 get_phase_bi = res(iand(np,1_1)) -end subroutine +end function From f850e2ff2bb06537c00647bfa2488a6ee7feb324 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Wed, 25 Jan 2017 20:23:45 -0600 Subject: [PATCH 06/14] Update dressing.irp.f --- plugins/mrcepa0/dressing.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/plugins/mrcepa0/dressing.irp.f b/plugins/mrcepa0/dressing.irp.f index c772e2aa..ea8efee2 100644 --- a/plugins/mrcepa0/dressing.irp.f +++ b/plugins/mrcepa0/dressing.irp.f @@ -691,7 +691,7 @@ subroutine getHP(a,h,p,Nint) end do lh h = deg !isInCassd = .true. -end function +end subroutine BEGIN_PROVIDER [ double precision, delta_mrcepa0_ij, (N_det_ref,N_det_non_ref,N_states) ] From f7bf046c39ec75dbd96d299bf3cad1e1e521bcb0 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Thu, 26 Jan 2017 07:56:16 -0600 Subject: [PATCH 07/14] TApplencourt IRPF90 -> LCPQ --- configure | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/configure b/configure index ee7b2bcb..85285f9b 100755 --- a/configure +++ b/configure @@ -112,7 +112,7 @@ patch = Info( default_path=join(QP_ROOT_BIN, "patch")) irpf90 = Info( - url='{head}/TApplencourt/irpf90/{tail}'.format(**path_github), + url='{head}/LCPQ/irpf90/{tail}'.format(**path_github), description=' IRPF90', default_path=join(QP_ROOT_BIN, "irpf90")) From b725005c430ffbd8b0d8eaa1f5bc9ab4256f7eaa Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Thu, 26 Jan 2017 07:59:28 -0600 Subject: [PATCH 08/14] Remove `irpf90.make` in dependency --- scripts/compilation/qp_create_ninja.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/scripts/compilation/qp_create_ninja.py b/scripts/compilation/qp_create_ninja.py index b495019a..780a7a91 100755 --- a/scripts/compilation/qp_create_ninja.py +++ b/scripts/compilation/qp_create_ninja.py @@ -476,7 +476,7 @@ def ninja_irpf90_make_build(path_module, l_needed_molule, d_irp): # ~#~#~#~#~#~ # l_creation = [join(path_module.abs, i) - for i in ["irpf90.make", "irpf90_entities", "tags", + for i in ["irpf90_entities", "tags", "IRPF90_temp/build.ninja"]] str_creation = " ".join(l_creation) From 8c1569df3117f70e4395c5fcab18787567adfcd2 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Tue, 31 Jan 2017 14:16:38 -0600 Subject: [PATCH 09/14] Update configure --- configure | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/configure b/configure index 85285f9b..ee7b2bcb 100755 --- a/configure +++ b/configure @@ -112,7 +112,7 @@ patch = Info( default_path=join(QP_ROOT_BIN, "patch")) irpf90 = Info( - url='{head}/LCPQ/irpf90/{tail}'.format(**path_github), + url='{head}/TApplencourt/irpf90/{tail}'.format(**path_github), description=' IRPF90', default_path=join(QP_ROOT_BIN, "irpf90")) From 22afa1ea56d6401df369a686a2a2c1dc242083ad Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Tue, 31 Jan 2017 15:55:28 -0600 Subject: [PATCH 10/14] Missing PROVIDE --- plugins/MRCC_Utils/amplitudes.irp.f | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/plugins/MRCC_Utils/amplitudes.irp.f b/plugins/MRCC_Utils/amplitudes.irp.f index 0e6a4cf4..48c8b7d7 100644 --- a/plugins/MRCC_Utils/amplitudes.irp.f +++ b/plugins/MRCC_Utils/amplitudes.irp.f @@ -126,6 +126,7 @@ END_PROVIDER wk += 1 do s=1,N_states active_excitation_to_determinants_val(s,wk, ppp) = psi_ref_coef(lref(i), s) + enddo active_excitation_to_determinants_idx(wk, ppp) = i else if(lref(i) < 0) then @@ -158,7 +159,7 @@ END_PROVIDER double precision, allocatable :: t(:), A_val_mwen(:,:), As2_val_mwen(:,:) integer, allocatable :: A_ind_mwen(:) double precision :: sij - PROVIDE psi_non_ref + PROVIDE psi_non_ref active_excitation_to_determinants_val mrcc_AtA_ind(:) = 0 mrcc_AtA_val(:,:) = 0.d0 @@ -166,7 +167,6 @@ END_PROVIDER mrcc_N_col(:) = 0 AtA_size = 0 - !$OMP PARALLEL default(none) shared(k, active_excitation_to_determinants_idx,& !$OMP active_excitation_to_determinants_val, hh_nex) & !$OMP private(at_row, a_col, t, i, r1, r2, wk, A_ind_mwen, A_val_mwen,& From c204a890de4a324c9711f3a7a0111d813eb4c739 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Tue, 31 Jan 2017 16:01:06 -0600 Subject: [PATCH 11/14] Missing PROVIDE --- plugins/MRCC_Utils/amplitudes.irp.f | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/plugins/MRCC_Utils/amplitudes.irp.f b/plugins/MRCC_Utils/amplitudes.irp.f index 48c8b7d7..6f3d2b0c 100644 --- a/plugins/MRCC_Utils/amplitudes.irp.f +++ b/plugins/MRCC_Utils/amplitudes.irp.f @@ -89,7 +89,8 @@ END_PROVIDER double precision :: phase logical :: ok integer, external :: searchDet - + + PROVIDE psi_non_ref_sorted_idx !$OMP PARALLEL default(none) shared(psi_non_ref, hh_exists, pp_exists, N_int,& !$OMP active_excitation_to_determinants_val, active_excitation_to_determinants_idx)& From 78c47519daf1f3e8975f07fef14f2b0811b4d6a1 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Tue, 31 Jan 2017 16:07:41 -0600 Subject: [PATCH 12/14] Missing PROVIDE --- plugins/MRCC_Utils/amplitudes.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/plugins/MRCC_Utils/amplitudes.irp.f b/plugins/MRCC_Utils/amplitudes.irp.f index 6f3d2b0c..f9cb51ad 100644 --- a/plugins/MRCC_Utils/amplitudes.irp.f +++ b/plugins/MRCC_Utils/amplitudes.irp.f @@ -90,7 +90,7 @@ END_PROVIDER logical :: ok integer, external :: searchDet - PROVIDE psi_non_ref_sorted_idx + PROVIDE psi_non_ref_sorted_idx psi_ref_coef !$OMP PARALLEL default(none) shared(psi_non_ref, hh_exists, pp_exists, N_int,& !$OMP active_excitation_to_determinants_val, active_excitation_to_determinants_idx)& From 71c7f2619ae5beb130514b5d7bd745520006097e Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Tue, 31 Jan 2017 16:18:48 -0600 Subject: [PATCH 13/14] Missing PROVIDE --- plugins/mrcepa0/dressing.irp.f | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/plugins/mrcepa0/dressing.irp.f b/plugins/mrcepa0/dressing.irp.f index ea8efee2..3579e3c8 100644 --- a/plugins/mrcepa0/dressing.irp.f +++ b/plugins/mrcepa0/dressing.irp.f @@ -716,6 +716,9 @@ end subroutine integer :: II, blok integer*8, save :: notf = 0 + + PROVIDE psi_ref_coef psi_non_ref_coef + call wall_time(wall) allocate(idx_sorted_bit(N_det), sortRef(N_int,2,N_det_ref)) @@ -839,8 +842,7 @@ END_PROVIDER delta_sub_ij(:,:,:) = 0d0 delta_sub_ii(:,:) = 0d0 - provide mo_bielec_integrals_in_map - + provide mo_bielec_integrals_in_map N_det_non_ref psi_ref_coef psi_non_ref_coef !$OMP PARALLEL DO default(none) schedule(dynamic,10) shared(delta_sub_ij, delta_sub_ii) & !$OMP private(i, J, k, degree, degree2, l, deg, ni) & From 693efab41c85295f2b8843dab32e83ef49cb0e7c Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Tue, 31 Jan 2017 17:09:56 -0600 Subject: [PATCH 14/14] Update configure --- configure | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/configure b/configure index ee7b2bcb..85285f9b 100755 --- a/configure +++ b/configure @@ -112,7 +112,7 @@ patch = Info( default_path=join(QP_ROOT_BIN, "patch")) irpf90 = Info( - url='{head}/TApplencourt/irpf90/{tail}'.format(**path_github), + url='{head}/LCPQ/irpf90/{tail}'.format(**path_github), description=' IRPF90', default_path=join(QP_ROOT_BIN, "irpf90"))