From 08d86379d52ffd7d203e730dc75e35c5c70d31d7 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 21 Mar 2023 14:51:44 +0100 Subject: [PATCH 1/3] Updated release notes --- RELEASE_NOTES.org | 18 +++++++++++++----- 1 file changed, 13 insertions(+), 5 deletions(-) diff --git a/RELEASE_NOTES.org b/RELEASE_NOTES.org index 9b579146..3bd02898 100644 --- a/RELEASE_NOTES.org +++ b/RELEASE_NOTES.org @@ -9,15 +9,23 @@ - Configure adapted for ARM - Added many types of integrals - Accelerated four-index transformation - -*** TODO: take from dev - - [ ] Added GTOs with complex exponent - - Updated version of f77-zmq - Added transcorrelated SCF - Added transcorrelated CIPSI + - Added CCSD and CCSD(T) + - Added MO localization + - Changed coupling parameters for ROHF + - General Davidson algorithm + - Accelerated restore_symmetry + - Point charges in the Hamiltonian + - Removed cryptokit dependency in OCaml + - Using now standard convention in RDM + - Added molecular properties + - [ ] Added GTOs with complex exponent + +*** TODO: take from dev + - Updated version of f77-zmq - Started to introduce shells in AOs - Added ECMD UEG functional - - General Davidson algorithm * Version 2.2 From d3bb04ec8d9344c8fd3e424aac6d7d30fc0cec07 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 21 Mar 2023 15:25:11 +0100 Subject: [PATCH 2/3] Removed IO READ messages --- .travis.yml | 52 ------------------- .../ezfio_generate_provider.py | 6 +-- src/davidson/input.irp.f | 5 -- src/mo_basis/mo_class.irp.f | 7 --- 4 files changed, 3 insertions(+), 67 deletions(-) delete mode 100644 .travis.yml diff --git a/.travis.yml b/.travis.yml deleted file mode 100644 index bec11f5e..00000000 --- a/.travis.yml +++ /dev/null @@ -1,52 +0,0 @@ -#sudo: true -#before_script: -# - sudo apt-get update -q -# - sudo apt-get remove curl -# - sudo apt-get remove zlib1g-dev -# - sudo apt-get install autoconf -# - sudo rm /usr/local/bin/bats - -os: linux - -dist: bionic - -sudo: false - -compiler: gfortran - -addons: - apt: - packages: - - gfortran - - gcc - - libatlas-base-dev -# - liblapack-dev -# - libblas-dev - - wget - -env: - - OPAMROOT=$HOME/.opam - -cache: - directories: - - $HOME/.opam/ - - $HOME/cache - -language: python -python: - - "3.7" - -stages: - - configuration - - compilation - - testing - -jobs: - include: - - stage: configuration - script: travis/configuration.sh - - stage: compilation - script: travis/compilation.sh - - stage: testing - script: travis/testing.sh - diff --git a/scripts/ezfio_interface/ezfio_generate_provider.py b/scripts/ezfio_interface/ezfio_generate_provider.py index 6b49955b..a282b834 100755 --- a/scripts/ezfio_interface/ezfio_generate_provider.py +++ b/scripts/ezfio_interface/ezfio_generate_provider.py @@ -52,7 +52,7 @@ BEGIN_PROVIDER [ %(type)s, %(name)s %(size)s ] %(test_null_size)s call ezfio_has_%(ezfio_dir)s_%(ezfio_name)s(has) if (has) then - write(6,'(A)') '.. >>>>> [ IO READ: %(name)s ] <<<<< ..' +! write(6,'(A)') '.. >>>>> [ IO READ: %(name)s ] <<<<< ..' call ezfio_get_%(ezfio_dir)s_%(ezfio_name)s(%(name)s) else print *, '%(ezfio_dir)s/%(ezfio_name)s not found in EZFIO file' @@ -117,7 +117,7 @@ END_PROVIDER output = self.output name = self.name l_write = ["", - " call write_time(%(output)s)", + "! call write_time(%(output)s)", ""] self.write = "\n".join(l_write) % locals() @@ -129,7 +129,7 @@ END_PROVIDER write = self.write_correspondance[self.type] l_write = ["", - " call write_time(%(output)s)", + "! call write_time(%(output)s)", " call %(write)s(%(output)s, %(name)s, &", " '%(name)s')", ""] diff --git a/src/davidson/input.irp.f b/src/davidson/input.irp.f index aba88ae9..b37c87d0 100644 --- a/src/davidson/input.irp.f +++ b/src/davidson/input.irp.f @@ -30,10 +30,5 @@ BEGIN_PROVIDER [ integer, n_states_diag ] endif IRP_ENDIF - call write_time(6) - if (mpi_master) then - write(6, *) 'Read n_states_diag' - endif - END_PROVIDER diff --git a/src/mo_basis/mo_class.irp.f b/src/mo_basis/mo_class.irp.f index 95fbb443..7705e414 100644 --- a/src/mo_basis/mo_class.irp.f +++ b/src/mo_basis/mo_class.irp.f @@ -1,8 +1,3 @@ -! DO NOT MODIFY BY HAND -! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py -! from file /home/eginer/programs/qp2/src/mo_basis/EZFIO.cfg - - BEGIN_PROVIDER [ character*(32), mo_class , (mo_num) ] implicit none BEGIN_DOC @@ -35,6 +30,4 @@ BEGIN_PROVIDER [ character*(32), mo_class , (mo_num) ] endif IRP_ENDIF - call write_time(6) - END_PROVIDER From c19f486670b042603ead9bd49849cfa6ce472d1c Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 21 Mar 2023 17:31:53 +0100 Subject: [PATCH 3/3] Added qp_extract_cipsi_data.py --- scripts/qp_extract_cipsi_data.py | 54 ++++++++++++++++++++++++++++++++ src/tools/save_natorb.irp.f | 1 + 2 files changed, 55 insertions(+) create mode 100755 scripts/qp_extract_cipsi_data.py diff --git a/scripts/qp_extract_cipsi_data.py b/scripts/qp_extract_cipsi_data.py new file mode 100755 index 00000000..8f0b1f3c --- /dev/null +++ b/scripts/qp_extract_cipsi_data.py @@ -0,0 +1,54 @@ +#!/usr/bin/env python3 + +import re +import sys + +# Read output file +with open(sys.argv[1], 'r') as file: + output = file.read() + + +def extract_data(output): + lines = output.split("\n") + data = [] + + n_det = None + e = None + pt2 = None + err_pt2 = None + rpt2 = None + err_rpt2 = None + e_ex = None + + + reading = False + for iline, line in enumerate(lines): + if not reading and line.startswith(" N_det "): + n_det = int(re.search(r"N_det\s+=\s+(\d+)", line).group(1)) + reading = True + + if reading: + if line.startswith(" E "): + e = float(re.search(r"E\s+=\s+(-?\d+\.\d+)", line).group(1)) + elif line.startswith(" PT2 "): + pt2 = float(re.search(r"PT2\s+=\s+(-?\d+\.\d+E?.\d*)", line).group(1)) + err_pt2 = float(re.search(r"\+/-\s+(-?\d+\.\d+E?.\d*)", line).group(1)) + elif line.startswith(" rPT2 "): + rpt2 = float(re.search(r"rPT2\s+=\s+(-?\d+\.\d+E?.\d*)", line).group(1)) + err_rpt2 = float(re.search(r"\+/-\s+(-?\d+\.\d+E?.\d*)", line).group(1)) + elif "minimum PT2 Extrapolated energy" in line: + e_ex_line = lines[iline+2] + e_ex = float(e_ex_line.split()[1]) + reading = False + + data.append((n_det, e, pt2, err_pt2, rpt2, err_rpt2, e_ex)) + n_det = e = pt2 = err_pt2 = rpt2 = err_rpt2 = e_ex = None + + return data + +data = extract_data(output) + +for item in data: + print(" ".join(str(x) for x in item)) + + diff --git a/src/tools/save_natorb.irp.f b/src/tools/save_natorb.irp.f index f6331d13..b4e9f5dc 100644 --- a/src/tools/save_natorb.irp.f +++ b/src/tools/save_natorb.irp.f @@ -12,6 +12,7 @@ program save_natorb ! matrices of each state with the corresponding ! :option:`determinants state_average_weight` END_DOC + PROVIDE nucl_coord read_wf = .True. touch read_wf call save_natural_mos