From 52ed9d38aa68bc43035bde44d42ab2b4f043010b Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 5 Feb 2019 16:53:36 +0100 Subject: [PATCH] post --- post/full-ci/index.html | 292 +++++++++++++++++++++++++++++++++ post/hartree-fock/index.html | 272 +++++++++++++++++++++++++++++++ post/index.html | 298 ++++++++++++++++++++++++++++++++++ post/index.xml | 44 +++++ post/installation/index.html | 301 +++++++++++++++++++++++++++++++++++ post/page/1/index.html | 1 + 6 files changed, 1208 insertions(+) create mode 100644 post/full-ci/index.html create mode 100644 post/hartree-fock/index.html create mode 100644 post/index.html create mode 100644 post/index.xml create mode 100644 post/installation/index.html create mode 100644 post/page/1/index.html diff --git a/post/full-ci/index.html b/post/full-ci/index.html new file mode 100644 index 00000000..7791c432 --- /dev/null +++ b/post/full-ci/index.html @@ -0,0 +1,292 @@ + + + + + + + + Full-CI + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
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+

Full-CI

+ + + + Posted on February 5, 2019 + + + + + +
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+ +

Full-CI calculation

+ + +
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+ + +
    +
  1. Enter in qpsh mode for auto completion
    2. +
+ +
~/your_path_to_qp/bin/qpsh
+
+ +
    +
  1. Create an EZFIO DATA BASE from .xyz
    2. +
+ +
qp create_ezfio -b 6-31g hcn.xyz
+# output:: hcn.ezfio DATA BASE
+
+ +
    +
  1. Run a HF calculation on the EZFIO
    2. +
+ +
qp run scf | tee output_file.scf.out
+# output:: create MO basis in the EZFIO
+
+ +
    +
  1. Freeze the 1s orbitals in the EZFIO
    2. +
+ +
qp set_frozen_core
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+ +
    +
  1. Run the CIPSI algorithm on the EZFIO
    2. +
+ +
qp run fci | tee output_file.fci.out
+
+ +
    +
  1. Check the CONVERGENCE of the ENERGY
    2. +
+ +
qp_e_conv_fci hcn.ezfio
+# output:: hcn.ezfio.1.conv and pdf
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+ +
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+ + + + + + + + + + + + + + + + + + + diff --git a/post/hartree-fock/index.html b/post/hartree-fock/index.html new file mode 100644 index 00000000..d52b223c --- /dev/null +++ b/post/hartree-fock/index.html @@ -0,0 +1,272 @@ + + + + + + + + Video Tutorials + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
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+

Video Tutorials

+ + + + Posted on February 4, 2019 + + + + + +
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+ + +
+ +

Hartree-Fock calculation

+ + +
+ +
+ + +
    +
  1. Enter in qpsh mode for auto completion
    2. +
+ +
~/your_path_to_qp/bin/qpsh
+
+ +
    +
  1. Create an EZFIO DATA BASE from .xyz
    2. +
+ +
qp create_ezfio -b 6-31g hcn.xyz
+
+ +
    +
  1. Run a HF calculation on the EZFIO and put the output in a file
    2. +
+ +
qp run scf | tee hcn.ezfio.scf.out
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+ + + + + + + + + + + + + + + + + + + diff --git a/post/index.html b/post/index.html new file mode 100644 index 00000000..2020a6d9 --- /dev/null +++ b/post/index.html @@ -0,0 +1,298 @@ + + + + + + + + Posts + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
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+

Posts

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+ +

Full-CI

+ + + + +

+ Posted on February 5, 2019 +

+
+ + 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. + [Read More] + +
+ + + +
+ +
+ +

Video Tutorials

+ + + + +

+ Posted on February 4, 2019 +

+
+ + + +
+ +

Hartree-Fock calculation

+ + +
+ +
+ + +
    +
  1. Enter in qpsh mode for auto completion
    2. +
+ +
~/your_path_to_qp/bin/qpsh
+
+ +
    +
  1. Create an EZFIO DATA BASE from .xyz
    2. +
+ +
qp create_ezfio -b 6-31g hcn.xyz
+
+ +
    +
  1. Run a HF calculation on the EZFIO and put the output in a file
    2. +
+ +
qp run scf | tee hcn.ezfio.scf.out
+
+ + +
+ + + +
+ +
+ +

Video Tutorials

+ + + + +

+ Posted on February 3, 2019 +

+
+ + 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 + zlib1g-dev libncurses5-dev pkg-config libgmp3-dev m4 Once the smiling cow appears, load the environment variables + [Read More] + +
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+ + + + + + + + + + + + + + + + + + + diff --git a/post/index.xml b/post/index.xml new file mode 100644 index 00000000..3b775a94 --- /dev/null +++ b/post/index.xml @@ -0,0 +1,44 @@ + + + + Posts on Quantum Package + https://quantumpackage.github.io/qp2/post/ + Recent content in Posts on Quantum Package + Hugo -- gohugo.io + quantum.package@gmail.com + quantum.package@gmail.com + Tue, 05 Feb 2019 16:39:50 +0100 + + + + + + Full-CI + 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. + + + + Video Tutorials + 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 + + + + Video Tutorials + 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 + zlib1g-dev libncurses5-dev pkg-config libgmp3-dev m4 Once the smiling cow appears, load the environment variables + + + + \ No newline at end of file diff --git a/post/installation/index.html b/post/installation/index.html new file mode 100644 index 00000000..e6f88e3b --- /dev/null +++ b/post/installation/index.html @@ -0,0 +1,301 @@ + + + + + + + + Video Tutorials + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
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Video Tutorials

+ + + + Posted on February 3, 2019 + + + + + +
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+ +

Installation

+ + +
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+ + +
    +
  1. Download the source files
    2. +
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git clone https://github.com/QuantumPackage/qp2.git
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+ +
    +
  1. Install the dependencies
    2. +
+ +
./configure   # tells you what to install. See in INSTALL.rst
+
+ +
    +
  1. USE AT YOUR OWN RISK, NO SUPPORT WILL BE PROVIDED
    2. +
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./configure --install something
+
+ +
    +

  1. The following libraries are needed for the ocaml package

    + +
      +
    • zlib1g-dev
      • +
    • libncurses5-dev
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    • pkg-config
      • +
    • libgmp3-dev
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    • m4
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    2. + +

  2. Once the smiling cow appears, load the environment variables

    3. +
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source quantum_package.rc
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+ +
    +
  1. Define your compilation configuration file
    2. +
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./configure -c ./config/a_file.cfg
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    +
  1. Compile with Ninja
    2. +
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ninja
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+ + + + + + + + + + + + + + + + + + + diff --git a/post/page/1/index.html b/post/page/1/index.html new file mode 100644 index 00000000..59da9c8b --- /dev/null +++ b/post/page/1/index.html @@ -0,0 +1 @@ +https://quantumpackage.github.io/qp2/post/ \ No newline at end of file