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https://github.com/LCPQ/quantum_package
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Merge branch 'master' of github.com:scemama/quantum_package
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commit
7f0f90b442
@ -4,17 +4,21 @@
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# - sudo apt-get install gfortran liblapack-dev gcc
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# - sudo apt-get install graphviz
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os: linux
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dist: trusty
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sudo: false
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compiler: gfortran
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addons:
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apt:
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packages:
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- gfortran
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- gcc
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- liblapack-dev
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- libblas-dev
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# - liblapack-dev
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# - libblas-dev
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- graphviz
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cache:
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@ -28,6 +32,7 @@ python:
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script:
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- ./configure ./config/travis.cfg
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- source ./quantum_package.rc ; qp_module.py install Full_CI Full_CI_ZMQ Hartree_Fock CAS_SD_ZMQ mrcepa0 All_singles
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- source ./quantum_package.rc ; cd ~ ; install_lapack.sh ; cd $QP_ROOT
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- source ./quantum_package.rc ; ninja
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- source ./quantum_package.rc ; cd ocaml ; make ; cd -
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- source ./quantum_package.rc ; cd tests ; ./run_tests.sh -v
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@ -11,7 +11,7 @@
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#
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[COMMON]
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FC : gfortran -ffree-line-length-none -I . -g
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LAPACK_LIB : -llapack -lblas
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LAPACK_LIB : -llapack -lrefblas -ltmglib
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 --assert
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10
install/scripts/install_lapack.sh
Executable file
10
install/scripts/install_lapack.sh
Executable file
@ -0,0 +1,10 @@
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#!/bin/bash -x
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git clone https://github.com/Reference-LAPACK/lapack-release.git
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cd lapack-release
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cp make.inc.example make.inc
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make -j 8
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mv librefblas.a liblapack.a libtmglib.a $QP_ROOT/lib
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@ -38,12 +38,12 @@ subroutine run(N_st,energy)
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do while (delta_E > thresh_mrcc)
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iteration += 1
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print *, '==============================================='
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print *, 'MRCEPA0 Iteration', iteration, '/', n_it_mrcc_max
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print *, 'Iteration', iteration, '/', n_it_mrcc_max
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print *, '==============================================='
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print *, ''
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E_old = sum(ci_energy_dressed(1:N_states))
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do i=1,N_st
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call write_double(6,ci_energy_dressed(i),"MRCEPA0 energy")
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call write_double(6,ci_energy_dressed(i),"Energy")
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enddo
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call diagonalize_ci_dressed(lambda)
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E_new = sum(ci_energy_dressed(1:N_states))
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@ -61,7 +61,7 @@ subroutine run(N_st,energy)
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exit
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endif
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enddo
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call write_double(6,ci_energy_dressed(1),"Final MRCEPA0 energy")
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call write_double(6,ci_energy_dressed(1),"Final energy")
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endif
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energy(1:N_st) = ci_energy_dressed(1:N_st)
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end
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