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https://github.com/QuantumPackage/qp2.git
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Merge branch 'master' into dev
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c99bc33a4f
28
.drone.yml
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28
.drone.yml
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@ -0,0 +1,28 @@
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---
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kind: pipeline
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type: docker
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name: default
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clone:
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depth: 10
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steps:
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- name: configure
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image: scemama666/qp2_env
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commands:
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- ./configure -i all -c ./config/gfortran_debug.cfg
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- bash -c "source quantum_package.rc ; qp plugins download https://gitlab.com/scemama/qp_plugins_scemama"
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- bash -c "source quantum_package.rc ; qp plugins install champ"
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- name: compile
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image: scemama666/qp2_env
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commands:
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- bash -c "source quantum_package.rc ; exec ninja"
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- name: testing
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image: scemama666/qp2_env
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commands:
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- bash -c "source quantum_package.rc ; qp test -a"
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8
drone/Docker/README.md
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8
drone/Docker/README.md
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Docker files to build the containers used with DroneCI.
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Example:
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```
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docker build -t ubuntu/qp2_env .
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```
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27
drone/Docker/Ubuntu/Dockerfile
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27
drone/Docker/Ubuntu/Dockerfile
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ARG UBUNTU_VERSION=20.04
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FROM ubuntu:${UBUNTU_VERSION} AS builder
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# Timezone for tzdata
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ARG tz=Etc/UTC
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RUN echo $tz > /etc/timezone && rm -rf /etc/localtime
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# Install
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RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y \
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git \
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curl \
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wget \
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python3 \
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gfortran \
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gcc \
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g++ \
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make \
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build-essential \
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rsync \
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unzip \
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libopenblas-dev \
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pkg-config \
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m4
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RUN ln -s /usr/bin/python3 /usr/bin/python
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30
drone/drone_docker.yml
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30
drone/drone_docker.yml
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@ -0,0 +1,30 @@
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---
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kind: pipeline
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type: docker
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name: default
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clone:
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depth: 10
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steps:
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- name: configure
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pull: never
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image: ubuntu/qp2_env
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commands:
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- ./configure -i all -c ./config/gfortran_debug.cfg
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- source quantum_package.rc ; qp plugins download https://gitlab.com/scemama/qp_plugins_scemama
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- source quantum_package.rc ; qp plugins install champ
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- name: compile
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pull: never
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image: ubuntu/qp2_env
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commands:
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- ninja
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- name: testing
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pull: never
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image: ubuntu/qp2_env
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commands:
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- qp test
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29
drone/drone_ssh.yml
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29
drone/drone_ssh.yml
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kind: pipeline
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type: ssh
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name: default
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clone:
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depth: 10
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server:
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host: 130.120.229.139
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user: test
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password:
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from_secret: ssh_pass
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steps:
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- name: configure
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commands:
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- ./configure -i all -c ./config/gfortran_debug.cfg
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- source quantum_package.rc ; qp plugins download https://gitlab.com/scemama/qp_plugins_scemama
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- source quantum_package.rc ; qp plugins install champ
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- name: compile
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commands:
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- ninja
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- name: testing
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commands:
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- qp test
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@ -34,3 +34,9 @@ doc: Maximum number of excitation for beta determinants with respect to the Hart
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interface: ezfio,ocaml,provider
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default: -1
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[twice_hierarchy_max]
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type: integer
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doc: Twice the maximum hierarchy parameter (excitation degree plus half the seniority number). Using -1 selects all determinants
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interface: ezfio,ocaml,provider
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default: -1
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@ -713,6 +713,25 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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if (do_cycle) cycle
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endif
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if (twice_hierarchy_max >= 0) then
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s = 0
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do k=1,N_int
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s = s + popcnt(ieor(det(k,1),det(k,2)))
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enddo
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if ( mod(s,2)>0 ) stop 'For now, hierarchy CI is defined only for an even number of electrons'
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if (excitation_ref == 1) then
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call get_excitation_degree(HF_bitmask,det(1,1),degree,N_int)
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else if (excitation_ref == 2) then
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stop 'For now, hierarchy CI is defined only for a single reference determinant'
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! do k=1,N_dominant_dets_of_cfgs
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! call get_excitation_degree(dominant_dets_of_cfgs(1,1,k),det(1,1),degree,N_int)
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! enddo
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endif
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integer :: twice_hierarchy
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twice_hierarchy = degree + s/2
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if (twice_hierarchy > twice_hierarchy_max) cycle
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endif
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Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
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w = 0d0
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@ -59,43 +59,43 @@ function run_stoch() {
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@test "HCO" { # 12.2868s
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qp set_file hco.ezfio
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run -113.389297812482 6.e-4 100000
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run -113.393356604085 1.e-3 100000
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}
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@test "H2O2" { # 12.9214s
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qp set_file h2o2.ezfio
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qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]"
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run -151.00467 1.e-4 100000
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run -151.005848404095 1.e-3 100000
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}
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@test "HBO" { # 13.3144s
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[[ -n $TRAVIS ]] && skip
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qp set_file hbo.ezfio
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run -100.212560384678 1.e-3 100000
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run -100.214099486337 1.e-3 100000
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}
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@test "H2O" { # 11.3727s
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[[ -n $TRAVIS ]] && skip
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qp set_file h2o.ezfio
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run -76.2361605151999 3.e-4 100000
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run -76.2361605151999 5.e-4 100000
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}
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@test "ClO" { # 13.3755s
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[[ -n $TRAVIS ]] && skip
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qp set_file clo.ezfio
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run -534.545616787223 3.e-4 100000
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run -534.546453546852 1.e-3 100000
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}
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@test "SO" { # 13.4952s
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[[ -n $TRAVIS ]] && skip
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qp set_file so.ezfio
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run -26.0096209515081 1.e-3 100000
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run -26.0176563764039 1.e-3 100000
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}
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@test "H2S" { # 13.6745s
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[[ -n $TRAVIS ]] && skip
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qp set_file h2s.ezfio
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run -398.859168655255 3.e-4 100000
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run -398.859577605891 5.e-4 100000
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}
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@test "OH" { # 13.865s
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@ -113,13 +113,13 @@ function run_stoch() {
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@test "H3COH" { # 14.7299s
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[[ -n $TRAVIS ]] && skip
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qp set_file h3coh.ezfio
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run -115.205191406072 3.e-4 100000
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run -115.205632960026 1.e-3 100000
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}
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@test "SiH3" { # 15.99s
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[[ -n $TRAVIS ]] && skip
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qp set_file sih3.ezfio
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run -5.57241217753818 3.e-4 100000
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run -5.57241217753818 5.e-4 100000
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}
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@test "CH4" { # 16.1612s
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@ -132,28 +132,28 @@ function run_stoch() {
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@test "ClF" { # 16.8864s
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[[ -n $TRAVIS ]] && skip
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qp set_file clf.ezfio
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run -559.169313755572 3.e-4 100000
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run -559.169748890031 1.5e-3 100000
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}
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@test "SO2" { # 17.5645s
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[[ -n $TRAVIS ]] && skip
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qp set_file so2.ezfio
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qp set_mo_class --core="[1-8]" --act="[9-87]"
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run -41.5746738713298 3.e-4 100000
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run -41.5746738713298 1.5e-3 100000
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}
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@test "C2H2" { # 17.6827s
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[[ -n $TRAVIS ]] && skip
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qp set_file c2h2.ezfio
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qp set_mo_class --act="[1-30]" --del="[31-36]"
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run -12.3685464085969 3.e-4 100000
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run -12.3685464085969 2.e-3 100000
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}
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@test "N2" { # 18.0198s
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[[ -n $TRAVIS ]] && skip
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qp set_file n2.ezfio
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qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
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run -109.28681540699360 3.e-4 100000
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run -109.287917088107 1.5e-3 100000
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}
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@test "N2H4" { # 18.5006s
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@ -167,7 +167,7 @@ function run_stoch() {
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[[ -n $TRAVIS ]] && skip
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qp set_file co2.ezfio
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qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]"
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run -187.968547952413 3.e-4 100000
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run -187.970184372047 1.5e-3 100000
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}
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@ -182,6 +182,6 @@ function run_stoch() {
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[[ -n $TRAVIS ]] && skip
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qp set_file hcn.ezfio
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qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]"
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run -93.0771143355433 3.e-4 100000
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run -93.0777619629755 1.e-3 100000
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}
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