From 687fa9472a707157ae4f4d58d9cc65c2ab803bba Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 12 May 2022 12:03:22 +0200 Subject: [PATCH 1/3] Update drone config --- .drone.yml | 74 ++++++++++++++--------------- bin/qp_convert_output_to_ezfio | 2 +- src/determinants/determinants.irp.f | 3 +- 3 files changed, 39 insertions(+), 40 deletions(-) diff --git a/.drone.yml b/.drone.yml index 256b8e9b..52b48829 100644 --- a/.drone.yml +++ b/.drone.yml @@ -7,46 +7,46 @@ clone: depth: 10 steps: + - name: configure debug + image: scemama666/qp2_env + commands: + - ./configure -i all -c ./config/gfortran_debug.cfg + - bash -c "source quantum_package.rc ; exec qp_plugins download https://gitlab.com/scemama/qp_plugins_scemama" + - bash -c "source quantum_package.rc ; exec qp_plugins install champ" -- name: configure - image: scemama666/qp2_env - commands: - - ./configure -i all -c ./config/gfortran_debug.cfg - - bash -c "source quantum_package.rc ; exec qp_plugins download https://gitlab.com/scemama/qp_plugins_scemama" - - bash -c "source quantum_package.rc ; exec qp_plugins install champ" + - name: compile debug + image: scemama666/qp2_env + commands: + - bash -c "source quantum_package.rc ; exec ninja" -- name: compile - image: scemama666/qp2_env - commands: - - bash -c "source quantum_package.rc ; exec ninja" + - name: testing debug + image: scemama666/qp2_env + commands: + - bash -c "source quantum_package.rc ; TRAVIS=1 exec qp_test -a" -- name: testing - image: scemama666/qp2_env - commands: - - bash -c "source quantum_package.rc ; TRAVIS=1 exec qp_test -a" + - name: configure fast + image: scemama666/qp2_env + commands: + - ./configure -i all -c ./config/gfortran_avx.cfg ---- -kind: pipeline -type: docker -name: gfortran-avx + - name: compile fast + image: scemama666/qp2_env + commands: + - bash -c "source quantum_package.rc ; exec ninja" -clone: - depth: 10 - -steps: - -- name: configure - image: scemama666/qp2_env - commands: - - ./configure -i all -c ./config/gfortran_avx.cfg - -- name: compile - image: scemama666/qp2_env - commands: - - bash -c "source quantum_package.rc ; exec ninja" - -- name: testing - image: scemama666/qp2_env - commands: - - bash -c "source quantum_package.rc ; exec qp_test -a" + - name: testing fast + image: scemama666/qp2_env + commands: + - bash -c "source quantum_package.rc ; exec qp_test -a" + - name: notify + image: drillster/drone-email + settings: + host: + from_secret: hostname # irsamc.ups-tlse.fr + from: + from_secret: from # drone@irssv7.ups-tlse.fr + recipients: + from_secret: recipients # scemama@irsamc.ups-tlse.fr + when: + status: [changed, failure] diff --git a/bin/qp_convert_output_to_ezfio b/bin/qp_convert_output_to_ezfio index 091423e4..07ad2236 100755 --- a/bin/qp_convert_output_to_ezfio +++ b/bin/qp_convert_output_to_ezfio @@ -224,7 +224,7 @@ def write_ezfio(res, filename): exponent += [p.expo for p in b.prim] ang_mom.append(str.count(s, "z")) shell_prim_num.append(len(b.prim)) - shell_index += [nshell_tot+1] * len(b.prim) + shell_index += [nshell_tot] * len(b.prim) # ~#~#~#~#~ # # W r i t e # diff --git a/src/determinants/determinants.irp.f b/src/determinants/determinants.irp.f index eeadf779..12ad912f 100644 --- a/src/determinants/determinants.irp.f +++ b/src/determinants/determinants.irp.f @@ -542,12 +542,11 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef) integer :: i,j,k, ndet_qp_edit if (mpi_master) then - ndet_qp_edit = min(ndet,N_det_qp_edit) call ezfio_set_determinants_N_int(N_int) call ezfio_set_determinants_bit_kind(bit_kind) call ezfio_set_determinants_N_det(ndet) - call ezfio_set_determinants_N_det_qp_edit(ndet_qp_edit) + call ezfio_set_determinants_N_det_qp_edit(min(ndet,10000)) call ezfio_set_determinants_n_states(nstates) call ezfio_set_determinants_mo_label(mo_label) From 8a7854de574ebb0679f849ba14f5b3d42651b2f4 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 12 May 2022 12:08:18 +0200 Subject: [PATCH 2/3] Update drone.yml --- .drone.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.drone.yml b/.drone.yml index 52b48829..d3d3ef92 100644 --- a/.drone.yml +++ b/.drone.yml @@ -27,7 +27,7 @@ steps: - name: configure fast image: scemama666/qp2_env commands: - - ./configure -i all -c ./config/gfortran_avx.cfg + - ./configure -c ./config/gfortran_avx.cfg - name: compile fast image: scemama666/qp2_env From eaf34675c2336151b124e61bac738712f13e0048 Mon Sep 17 00:00:00 2001 From: ydamour Date: Thu, 12 May 2022 19:58:23 +0200 Subject: [PATCH 3/3] another useless bitstring_to_list --- src/determinants/slater_rules_wee_mono.irp.f | 3 --- 1 file changed, 3 deletions(-) diff --git a/src/determinants/slater_rules_wee_mono.irp.f b/src/determinants/slater_rules_wee_mono.irp.f index 4c1c9330..7c2ad148 100644 --- a/src/determinants/slater_rules_wee_mono.irp.f +++ b/src/determinants/slater_rules_wee_mono.irp.f @@ -282,9 +282,7 @@ subroutine i_H_j_two_e(key_i,key_j,Nint,hij) double precision :: get_two_e_integral integer :: m,n,p,q integer :: i,j,k - integer :: occ(Nint*bit_kind_size,2) double precision :: diag_H_mat_elem, phase,phase_2 - integer :: n_occ_ab(2) PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals ref_bitmask_two_e_energy ASSERT (Nint > 0) @@ -342,7 +340,6 @@ subroutine i_H_j_two_e(key_i,key_j,Nint,hij) case (1) call get_single_excitation(key_i,key_j,exc,phase,Nint) !DIR$ FORCEINLINE - call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) if (exc(0,1,1) == 1) then ! Mono alpha m = exc(1,1,1)