From 7ea7b9e5d2f138131cbff1248ae75641cd5b1aee Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 7 Feb 2019 10:03:34 +0100 Subject: [PATCH] Tutorials --- index.html | 16 ++++++---------- index.xml | 12 ++++++------ post/full-ci/index.html | 22 +++++++++------------- post/hartree-fock/index.html | 24 ++++++++++-------------- post/index.html | 16 ++++++---------- post/index.xml | 12 ++++++------ post/installation/index.html | 22 +++++++++------------- src/content/post/Full-CI.md | 3 +-- src/content/post/Hartree-Fock.md | 4 +--- src/content/post/Installation.md | 3 +-- 10 files changed, 55 insertions(+), 79 deletions(-) diff --git a/index.html b/index.html index 420b8620..3befe730 100644 --- a/index.html +++ b/index.html @@ -189,7 +189,7 @@ systems.

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- Full-CI calculation Enter in qpsh mode for auto completion ~/your_path_to_qp/bin/qpsh Create an EZFIO DATA BASE from .xyz qp create_ezfio -b 6-31g hcn.xyz # output:: hcn.ezfio DATA BASE Run a HF calculation on the EZFIO qp run scf | tee output_file.scf.out # output:: create MO basis in the EZFIO Freeze the 1s orbitals in the EZFIO qp set_frozen_core Run the CIPSI algorithm on the EZFIO qp run fci | tee output_file. + Enter in qpsh mode for auto completion ~/your_path_to_qp/bin/qpsh Create an EZFIO DATA BASE from .xyz qp create_ezfio -b 6-31g hcn.xyz # output:: hcn.ezfio DATA BASE Run a HF calculation on the EZFIO qp run scf | tee output_file.scf.out # output:: create MO basis in the EZFIO Freeze the 1s orbitals in the EZFIO qp set_frozen_core Run the CIPSI algorithm on the EZFIO qp run fci | tee output_file. [Read More]
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- Installation Download the source files git clone https://github.com/QuantumPackage/qp2.git Install the dependencies ./configure # tells you what to install. See in INSTALL.rst USE AT YOUR OWN RISK, NO SUPPORT WILL BE PROVIDED ./configure --install something The following libraries are needed for the ocaml package + Download the source files git clone https://github.com/QuantumPackage/qp2.git Install the dependencies ./configure # tells you what to install. See in INSTALL.rst USE AT YOUR OWN RISK, NO SUPPORT WILL BE PROVIDED ./configure --install something The following libraries are needed for the ocaml package zlib1g-dev libncurses5-dev pkg-config libgmp3-dev m4 Once the smiling cow appears, load the environment variables [Read More] diff --git a/index.xml b/index.xml index af0d9910..22702e53 100644 --- a/index.xml +++ b/index.xml @@ -13,30 +13,30 @@ - Full-CI + Full-CI calculation https://quantumpackage.github.io/qp2/post/full-ci/ Tue, 05 Feb 2019 16:39:50 +0100 quantum.package@gmail.com https://quantumpackage.github.io/qp2/post/full-ci/ - Full-CI calculation Enter in qpsh mode for auto completion ~/your_path_to_qp/bin/qpsh Create an EZFIO DATA BASE from .xyz qp create_ezfio -b 6-31g hcn.xyz # output:: hcn.ezfio DATA BASE Run a HF calculation on the EZFIO qp run scf | tee output_file.scf.out # output:: create MO basis in the EZFIO Freeze the 1s orbitals in the EZFIO qp set_frozen_core Run the CIPSI algorithm on the EZFIO qp run fci | tee output_file. + Enter in qpsh mode for auto completion ~/your_path_to_qp/bin/qpsh Create an EZFIO DATA BASE from .xyz qp create_ezfio -b 6-31g hcn.xyz # output:: hcn.ezfio DATA BASE Run a HF calculation on the EZFIO qp run scf | tee output_file.scf.out # output:: create MO basis in the EZFIO Freeze the 1s orbitals in the EZFIO qp set_frozen_core Run the CIPSI algorithm on the EZFIO qp run fci | tee output_file. - Video Tutorials + Hartree-Fock calculation https://quantumpackage.github.io/qp2/post/hartree-fock/ Mon, 04 Feb 2019 16:39:50 +0100 quantum.package@gmail.com https://quantumpackage.github.io/qp2/post/hartree-fock/ - Hartree-Fock calculation Enter in qpsh mode for auto completion ~/your_path_to_qp/bin/qpsh Create an EZFIO DATA BASE from .xyz qp create_ezfio -b 6-31g hcn.xyz Run a HF calculation on the EZFIO and put the output in a file qp run scf | tee hcn.ezfio.scf.out + Enter in qpsh mode for auto completion ~/your_path_to_qp/bin/qpsh Create an EZFIO DATA BASE from .xyz qp create_ezfio -b 6-31g hcn.xyz Run a HF calculation on the EZFIO and put the output in a file qp run scf | tee hcn.ezfio.scf.out - Video Tutorials + Installation https://quantumpackage.github.io/qp2/post/installation/ Sun, 03 Feb 2019 16:39:50 +0100 quantum.package@gmail.com https://quantumpackage.github.io/qp2/post/installation/ - Installation Download the source files git clone https://github.com/QuantumPackage/qp2.git Install the dependencies ./configure # tells you what to install. See in INSTALL.rst USE AT YOUR OWN RISK, NO SUPPORT WILL BE PROVIDED ./configure --install something The following libraries are needed for the ocaml package + Download the source files git clone https://github.com/QuantumPackage/qp2.git Install the dependencies ./configure # tells you what to install. See in INSTALL.rst USE AT YOUR OWN RISK, NO SUPPORT WILL BE PROVIDED ./configure --install something The following libraries are needed for the ocaml package zlib1g-dev libncurses5-dev pkg-config libgmp3-dev m4 Once the smiling cow appears, load the environment variables diff --git a/post/full-ci/index.html b/post/full-ci/index.html index 88ddbb15..cc984e48 100644 --- a/post/full-ci/index.html +++ b/post/full-ci/index.html @@ -5,12 +5,12 @@ - Full-CI - - - - - + Full-CI calculation + + + + + @@ -117,7 +117,7 @@
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    diff --git a/post/hartree-fock/index.html b/post/hartree-fock/index.html index d52b223c..611db815 100644 --- a/post/hartree-fock/index.html +++ b/post/hartree-fock/index.html @@ -5,12 +5,12 @@ - Video Tutorials - - - - - + Hartree-Fock calculation + + + + + @@ -117,7 +117,7 @@
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    - Full-CI calculation Enter in qpsh mode for auto completion ~/your_path_to_qp/bin/qpsh Create an EZFIO DATA BASE from .xyz qp create_ezfio -b 6-31g hcn.xyz # output:: hcn.ezfio DATA BASE Run a HF calculation on the EZFIO qp run scf | tee output_file.scf.out # output:: create MO basis in the EZFIO Freeze the 1s orbitals in the EZFIO qp set_frozen_core Run the CIPSI algorithm on the EZFIO qp run fci | tee output_file. + Enter in qpsh mode for auto completion ~/your_path_to_qp/bin/qpsh Create an EZFIO DATA BASE from .xyz qp create_ezfio -b 6-31g hcn.xyz # output:: hcn.ezfio DATA BASE Run a HF calculation on the EZFIO qp run scf | tee output_file.scf.out # output:: create MO basis in the EZFIO Freeze the 1s orbitals in the EZFIO qp set_frozen_core Run the CIPSI algorithm on the EZFIO qp run fci | tee output_file. [Read More]
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    - Installation Download the source files git clone https://github.com/QuantumPackage/qp2.git Install the dependencies ./configure # tells you what to install. See in INSTALL.rst USE AT YOUR OWN RISK, NO SUPPORT WILL BE PROVIDED ./configure --install something The following libraries are needed for the ocaml package + Download the source files git clone https://github.com/QuantumPackage/qp2.git Install the dependencies ./configure # tells you what to install. See in INSTALL.rst USE AT YOUR OWN RISK, NO SUPPORT WILL BE PROVIDED ./configure --install something The following libraries are needed for the ocaml package zlib1g-dev libncurses5-dev pkg-config libgmp3-dev m4 Once the smiling cow appears, load the environment variables [Read More] diff --git a/post/index.xml b/post/index.xml index 3b775a94..9010655a 100644 --- a/post/index.xml +++ b/post/index.xml @@ -13,30 +13,30 @@ - Full-CI + Full-CI calculation https://quantumpackage.github.io/qp2/post/full-ci/ Tue, 05 Feb 2019 16:39:50 +0100 quantum.package@gmail.com https://quantumpackage.github.io/qp2/post/full-ci/ - Full-CI calculation Enter in qpsh mode for auto completion ~/your_path_to_qp/bin/qpsh Create an EZFIO DATA BASE from .xyz qp create_ezfio -b 6-31g hcn.xyz # output:: hcn.ezfio DATA BASE Run a HF calculation on the EZFIO qp run scf | tee output_file.scf.out # output:: create MO basis in the EZFIO Freeze the 1s orbitals in the EZFIO qp set_frozen_core Run the CIPSI algorithm on the EZFIO qp run fci | tee output_file. + Enter in qpsh mode for auto completion ~/your_path_to_qp/bin/qpsh Create an EZFIO DATA BASE from .xyz qp create_ezfio -b 6-31g hcn.xyz # output:: hcn.ezfio DATA BASE Run a HF calculation on the EZFIO qp run scf | tee output_file.scf.out # output:: create MO basis in the EZFIO Freeze the 1s orbitals in the EZFIO qp set_frozen_core Run the CIPSI algorithm on the EZFIO qp run fci | tee output_file. - Video Tutorials + Hartree-Fock calculation https://quantumpackage.github.io/qp2/post/hartree-fock/ Mon, 04 Feb 2019 16:39:50 +0100 quantum.package@gmail.com https://quantumpackage.github.io/qp2/post/hartree-fock/ - Hartree-Fock calculation Enter in qpsh mode for auto completion ~/your_path_to_qp/bin/qpsh Create an EZFIO DATA BASE from .xyz qp create_ezfio -b 6-31g hcn.xyz Run a HF calculation on the EZFIO and put the output in a file qp run scf | tee hcn.ezfio.scf.out + Enter in qpsh mode for auto completion ~/your_path_to_qp/bin/qpsh Create an EZFIO DATA BASE from .xyz qp create_ezfio -b 6-31g hcn.xyz Run a HF calculation on the EZFIO and put the output in a file qp run scf | tee hcn.ezfio.scf.out - Video Tutorials + Installation https://quantumpackage.github.io/qp2/post/installation/ Sun, 03 Feb 2019 16:39:50 +0100 quantum.package@gmail.com https://quantumpackage.github.io/qp2/post/installation/ - Installation Download the source files git clone https://github.com/QuantumPackage/qp2.git Install the dependencies ./configure # tells you what to install. See in INSTALL.rst USE AT YOUR OWN RISK, NO SUPPORT WILL BE PROVIDED ./configure --install something The following libraries are needed for the ocaml package + Download the source files git clone https://github.com/QuantumPackage/qp2.git Install the dependencies ./configure # tells you what to install. See in INSTALL.rst USE AT YOUR OWN RISK, NO SUPPORT WILL BE PROVIDED ./configure --install something The following libraries are needed for the ocaml package zlib1g-dev libncurses5-dev pkg-config libgmp3-dev m4 Once the smiling cow appears, load the environment variables diff --git a/post/installation/index.html b/post/installation/index.html index e6f88e3b..be2b8672 100644 --- a/post/installation/index.html +++ b/post/installation/index.html @@ -5,14 +5,14 @@ - Video Tutorials - - - + + - - + @@ -119,7 +119,7 @@
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diff --git a/src/content/post/Full-CI.md b/src/content/post/Full-CI.md index 589ec158..c18925d2 100644 --- a/src/content/post/Full-CI.md +++ b/src/content/post/Full-CI.md @@ -1,5 +1,5 @@ --- -title: "Full-CI" +title: "Full-CI calculation" date: Tue Feb 5 16:39:50 CET 2019 draft: false --- @@ -8,7 +8,6 @@ draft: false --------------------- -# Full-CI calculation {{< youtube 4nmdCAPkZlc >}} diff --git a/src/content/post/Hartree-Fock.md b/src/content/post/Hartree-Fock.md index 29b34bf6..d4e866ca 100644 --- a/src/content/post/Hartree-Fock.md +++ b/src/content/post/Hartree-Fock.md @@ -1,5 +1,5 @@ --- -title: "Video Tutorials" +title: "Hartree-Fock calculation" date: Tue Feb 4 16:39:50 CET 2019 draft: false --- @@ -8,8 +8,6 @@ draft: false --------------------- -# Hartree-Fock calculation - {{< youtube KIl_xq-NRLo >}} 1. Enter in qpsh mode for auto completion diff --git a/src/content/post/Installation.md b/src/content/post/Installation.md index 9a27e102..1a6cb53d 100644 --- a/src/content/post/Installation.md +++ b/src/content/post/Installation.md @@ -1,5 +1,5 @@ --- -title: "Video Tutorials" +title: "Installation" date: Tue Feb 3 16:39:50 CET 2019 draft: false --- @@ -7,7 +7,6 @@ draft: false --------------------- -# Installation {{< youtube Un69atP2-30 >}}