mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-20 04:02:16 +02:00
Remove scripts/qp_convert_qmcpack_from_ezfio.py
This commit is contained in:
TApplencourt
commit
78317b2f9c
101
README.md
101
README.md
|
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@ -9,10 +9,11 @@ Quantum package
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Set of quantum chemistry programs and libraries.
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(under GNU GENERAL PUBLIC LICENSE v2)
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For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki>), or bellow for the installation instruction.
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For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki>), or below for the installation instructions.
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# Installation
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## Requirements
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* Fortran compiler (`ifort` and `gfortran` are tested)
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* Python >= 2.6
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@ -30,93 +31,59 @@ For more information, you can visit the [wiki of the project](http://github.com/
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For example you can type `./configure config/gfortran.cfg --production`
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This command have to purpose :
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This command has two purposes :
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- Download and install all the requirements.
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Installing OCaml and the Core library may take some time (up to 20min on an old machine).
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- And create the file which contains all the tree dependencies for the binaries.
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- Create the file which contains all the dependencies for the binaries.
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It's not a Makefile, but a Ninja file (so don't type `make` is hopeless, type `ninja` instead)
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####Compilation Flags (`<config_file>`)
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`<config_file>` is the path to the file who contain all the flags useful for the compilation: like the optimization flags, the Lapack libary, etc. We have two default configure file in ``$QP_ROOT/config`` : ``ifort.cfg`` and ``gfortran.cfg``. You can edit these files to modify the compiling options.
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`<config_file>` is the path to the file which contains all the compilation flags (optimization flags, Lapack libary, etc). There are two example configure files in ``$QP_ROOT/config`` : ``ifort.cfg`` and ``gfortran.cfg``. You can copy these files to create a new file adapted to your architecture.
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#### What utilization of the code will you do?
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* If you only want the binaries (for production workflow) use the flag
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`--production` in when calling this script. It's quicker
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* Else if you are a developer and you want to be able to compile specific modules use: `--development`. It will create for you the `build.ninja` in each module
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`--production`. It compiles faster.
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* Else if you are a developer and you want to be able to compile specific modules use: `--development`. It will create the `build.ninja` in each module.
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### 2) Set environment variable
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### 2) Load environment variables
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source quantum_package.rc
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This file contains all the environment variables needed by the quantum package both to compile and run. This should also be done before running calculations.
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### Optional) Add some new module
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### Optional) Add some modules
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Usage: qp_module.py list (--installed|--avalaible-local|--avalaible-remote)
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qp_module.py install <name>...
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qp_module.py create -n <name> [<children_module>...]
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```
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Usage:
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qp_module.py create -n <name> [<children_modules>...]
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qp_module.py download -n <name> [<path_folder>...]
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qp_module.py install <name>...
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qp_module.py list (--installed | --available-local)
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qp_module.py uninstall <name>
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```
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For exemple you can type :
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`qp_module.py install Full_CI`
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### 3) Compiling the fortran
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### 3) Compiling the Fortran
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Just type `ninja` if you are in `$QP_ROOT` (or `ninja -f $QP_ROOT/build.ninja` elsewhere). The compilation will take approximately 3 min.
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If you have set the `--developement` flag in a specific module you can go in
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the corresponding module directory and run `ninja` to build only this module.
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You can type `ninja all` in a module for compiling all the submodule
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If you have set the `--developement` flag you can go in any module directory and run `ninja` to build only this particular module. You can type `ninja all` in a module to compile all the submodules.
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### 4) Compiling the OCaml
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cd ocaml ; make ; cd -
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make -C ocaml
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### 5) Testing if all is ok
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cd testing_no_regression ; ./unit_test.py
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cd tests ; bats bats/qp.bats
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## Installing behind a firewall !
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1) Download `tsocks`:
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wget http://sourceforge.net/projects/tsocks/files/latest/download
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mv download tsocks.tar.gz
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2) Tranfer `tsocks.tar.gz` on the remote host
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3) Configure `tsocks` with the proper directory for the `tsocks.conf` file:
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tar -zxvf tsocks.tar.gz
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cd tsocks-*
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./configure --with-conf=${PWD}/tsocks.conf
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4) Create the `tsocks.conf` file with the following content:
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server = 127.0.0.1
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server_port = 10000
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5) Create the tsocks library:
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make
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6) Add the `libtsocks.so` to the `LD_PRELOAD` environment variable:
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export LD_PRELOAD="${PWD}/libtsocks.so.1.8"
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7) Create a custom curl command to set the tsocks option: open a file named
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`curl`, which is accessible from your `PATH` environment variable before the
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real `curl` command, and fill this file with:
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#!/bin/bash
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/usr/bin/curl --socks5 127.0.0.1:10000 $@
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8) Start a tsocks ssh tunnel:
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ssh -fN -D 10000 user@external-server.com
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# Note on EZFIO.cfg
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@ -126,24 +93,24 @@ You can type `ninja all` in a module for compiling all the submodule
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Required:
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[<provider_name>] The name of the provider in irp.f90 and in the EZFIO lib
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doc:<str> The plain text documentation
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type:<str> A Fancy_type supported by the ocaml.
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type:<str> A type supported by the OCaml.
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type `ei_handler.py get_supported_type` for a list
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interface:<str> The interface is list of string sepeared by "," who can containt :
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- ezfio (if you only whant the ezfiolib)
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- provider (if you want the provider)
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- ocaml (if you want the ocaml gestion)
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interface:<str> The interface is a list of strings sepeared by "," which can contain :
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- ezfio : to build the EZFIO API
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- provider : to build the corresponding providers
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- ocaml : to build the corresponding bindings in OCaml
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Optional:
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default: <str> The default value needed,
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if 'ocaml' is in interface list.
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default: <str> The default value,
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needed if 'ocaml' is in interface list.
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! No list is allowed for now !
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size: <str> The size information.
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(by default is one)
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Example : 1, =sum(ao_num); (ao_num,3)
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ATTENTION : The module and the value are separed by a "." not a "_".
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For exemple (determinants.n_det)
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ezfio_name: <str> The name for the EZFIO lib
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Example : 1; =sum(ao_num); (ao_num,3)
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WARNING : The module and the value are separed by a "." not a "_".
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For example (determinants.n_det)
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ezfio_name: <str> The name in the EZFIO API
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(by default is <provider_name>)
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ezfio_dir: <str> Will be the folder of EZFIO.
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ezfio_dir: <str> Will be the directory of EZFIO.
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||||
(by default is <module_lower>)
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```
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@ -169,7 +136,7 @@ interface: ezfio
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|||
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||||
#### Why ?
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||||
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||||
You have two or more ezfio configuration file for the same variable. Check in `$QP_ROOT/install/config/`
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||||
You have two or more ezfio configuration files for the same variable. Check files in `$QP_ROOT/install/EZFIO/config/`
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||||
|
||||
#### Fix
|
||||
|
||||
|
|
|
|||
4
configure
vendored
4
configure
vendored
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@ -533,13 +533,13 @@ def recommendation():
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|||
print " source {0}".format(path)
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||||
print ""
|
||||
print "Then, install the modules you want to install using :"
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||||
print " qp_install_module.py "
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print " qp_module.py"
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||||
print ""
|
||||
print "Finally :"
|
||||
print " ninja"
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print " make -C ocaml"
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||||
print ""
|
||||
print "You can install more plugin with the qp_install command"
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||||
print "You can install more plugin with the qp_module.py install command"
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||||
print "PS : For more info on compiling the code, read the README.md"
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||||
|
||||
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||||
|
|
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28245
data/BFD-Orbital.dump
28245
data/BFD-Orbital.dump
File diff suppressed because it is too large
Load Diff
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@ -1,895 +0,0 @@
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|||
PRAGMA foreign_keys=OFF;
|
||||
BEGIN TRANSACTION;
|
||||
CREATE TABLE basis_tab(
|
||||
basis_id INTEGER PRIMARY KEY AUTOINCREMENT,
|
||||
name text,
|
||||
description text,
|
||||
UNIQUE(name)
|
||||
);
|
||||
INSERT INTO "basis_tab" VALUES(1,'BFD-Pseudo','http://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-126-315722/epaps_material.html');
|
||||
CREATE TABLE data_tab(
|
||||
basis_id INTEGER,
|
||||
elt TEXT,
|
||||
data TEXT,
|
||||
FOREIGN KEY(basis_id)
|
||||
REFERENCES basis_tab(basis_id)
|
||||
);
|
||||
INSERT INTO "data_tab" VALUES(1,'H','Element Symbol: H
|
||||
Number of replaced protons: 0
|
||||
Number of projectors: 0
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
1.00000000 -1 4.47692410
|
||||
4.47692410 1 2.97636451
|
||||
-4.32112340 0 3.01841596
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.');
|
||||
INSERT INTO "data_tab" VALUES(1,'He','Element Symbol: He
|
||||
Number of replaced protons: 0
|
||||
Number of projectors: 0
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
2.00000000 -1 9.84368811
|
||||
19.68737622 1 10.94516233
|
||||
-17.20570338 0 12.03715264
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.');
|
||||
INSERT INTO "data_tab" VALUES(1,'Li','Element Symbol: Li
|
||||
Number of replaced protons: 2
|
||||
Number of projectors: 1
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
1.00000000 -1 5.41040609
|
||||
5.41040609 1 2.70520138
|
||||
-4.60151975 0 2.07005488
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
7.09172172 0 1.34319829 |0><0|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Be','Element Symbol: Be
|
||||
Number of replaced protons: 2
|
||||
Number of projectors: 1
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
2.00000000 -1 4.58686001
|
||||
9.17372003 1 2.29371778
|
||||
-8.12599146 0 2.10401964
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
14.90499810 0 2.71723988 |0><0|');
|
||||
INSERT INTO "data_tab" VALUES(1,'B','Element Symbol: B
|
||||
Number of replaced protons: 2
|
||||
Number of projectors: 1
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
3.00000000 -1 5.40423964
|
||||
16.21271892 1 5.71678458
|
||||
-11.86640633 0 4.48974455
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
15.49737620 0 3.43781634 |0><0|');
|
||||
INSERT INTO "data_tab" VALUES(1,'C','Element Symbol: C
|
||||
Number of replaced protons: 2
|
||||
Number of projectors: 1
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
4.00000000 -1 8.35973821
|
||||
33.43895285 1 4.48361888
|
||||
-19.17537323 0 3.93831258
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
22.55164191 0 5.02991637 |0><0|');
|
||||
INSERT INTO "data_tab" VALUES(1,'N','Element Symbol: N
|
||||
Number of replaced protons: 2
|
||||
Number of projectors: 1
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
5.00000000 -1 9.23501007
|
||||
46.17505034 1 7.66830008
|
||||
-30.18893534 0 7.34486070
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
31.69720409 0 6.99536540 |0><0|');
|
||||
INSERT INTO "data_tab" VALUES(1,'O','Element Symbol: O
|
||||
Number of replaced protons: 2
|
||||
Number of projectors: 1
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
6.00000000 -1 9.29793903
|
||||
55.78763416 1 8.86492204
|
||||
-38.81978498 0 8.62925665
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
38.41914135 0 8.71924452 |0><0|');
|
||||
INSERT INTO "data_tab" VALUES(1,'F','Element Symbol: F
|
||||
Number of replaced protons: 2
|
||||
Number of projectors: 1
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
7.00000000 -1 11.39210685
|
||||
79.74474797 1 10.74911370
|
||||
-49.45159098 0 10.45120693
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
50.25646328 0 11.30345826 |0><0|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Ne','Element Symbol: Ne
|
||||
Number of replaced protons: 2
|
||||
Number of projectors: 1
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
8.00000000 -1 10.74945199
|
||||
85.99561593 1 10.19801460
|
||||
-56.79004456 0 10.18694048
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
55.11144535 0 12.85042963 |0><0|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Na','Element Symbol: Na
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
1.00000000 -1 5.35838717
|
||||
5.35838717 1 3.67918975
|
||||
-2.07764789 0 1.60507673
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
10.69640234 0 1.32389367 |0><0|
|
||||
10.11238853 0 1.14052020 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Mg','Element Symbol: Mg
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
2.00000000 -1 4.48537898
|
||||
8.97075796 1 2.24268949
|
||||
-7.72153408 0 1.59710474
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
15.07848048 0 1.57188656 |0><0|
|
||||
12.37888383 0 1.42757357 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Al','Element Symbol: Al
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
3.00000000 -1 3.07301275
|
||||
9.21903825 1 9.97055633
|
||||
-9.65888637 0 2.64134660
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
17.16680112 0 1.87284747 |0><0|
|
||||
14.22120694 0 1.79397208 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Si','Element Symbol: Si
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
4.00000000 -1 1.80721061
|
||||
7.22884246 1 9.99633089
|
||||
-13.06725590 0 2.50043232
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
21.20531613 0 2.26686403 |0><0|
|
||||
15.43693603 0 2.11659661 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'P','Element Symbol: P
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
5.00000000 -1 2.02622810
|
||||
10.13114051 1 9.95970113
|
||||
-14.94375088 0 2.74841795
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
23.62479480 0 2.60470698 |0><0|
|
||||
18.18547203 0 2.54957900 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'S','Element Symbol: S
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
6.00000000 -1 2.42178462
|
||||
14.53070769 1 6.74148698
|
||||
-17.52965289 0 3.06094751
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
25.99260928 0 2.94272173 |0><0|
|
||||
18.93356489 0 2.84566981 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Cl','Element Symbol: Cl
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
7.00000000 -1 2.41079533
|
||||
16.87556731 1 5.29139158
|
||||
-18.80917558 0 2.91105513
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
28.59107316 0 3.34528827 |0><0|
|
||||
19.37583724 0 3.12408551 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Ar','Element Symbol: Ar
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
8.00000000 -1 3.09403094
|
||||
24.75224749 1 6.53700323
|
||||
-20.38446872 0 3.35769859
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
30.67006675 0 3.68203169 |0><0|
|
||||
20.84338017 0 3.45735664 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'K','Element Symbol: K
|
||||
Number of replaced protons: 18
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
1.00000000 -1 5.46842198
|
||||
5.46842198 1 3.45438113
|
||||
-7.43169289 0 0.86173842
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
34.84862909 0 0.98715169 |0><0|
|
||||
33.69024309 0 0.75016011 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Ca','Element Symbol: Ca
|
||||
Number of replaced protons: 18
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
2.00000000 -1 5.46886760
|
||||
10.93773521 1 3.45174786
|
||||
-7.42323874 0 0.93761419
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
34.65752096 0 1.08463527 |0><0|
|
||||
34.12044224 0 0.91231229 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Sc','Element Symbol: Sc
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
11.00000000 -1 1.64916555
|
||||
18.14082106 1 3.06833288
|
||||
-35.19310566 0 2.41985389
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
97.62913482 0 7.60319353 |0><0|
|
||||
33.97033635 0 5.31121835 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Ti','Element Symbol: Ti
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
12.00000000 -1 1.85755224
|
||||
22.29062683 1 3.30638246
|
||||
-41.26280518 0 2.70879079
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
96.94231089 0 8.03040157 |0><0|
|
||||
38.01641313 0 5.93291405 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'V','Element Symbol: V
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
13.00000000 -1 2.16361754
|
||||
28.12702797 1 4.07901780
|
||||
-48.27656329 0 3.21436396
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
96.23226580 0 8.44326050 |0><0|
|
||||
41.58043539 0 6.53136059 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Cr','Element Symbol: Cr
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
14.00000000 -1 2.94337662
|
||||
41.20727267 1 3.40750349
|
||||
-55.51413840 0 3.33587110
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
103.26274052 0 9.14231779 |0><0|
|
||||
45.80124572 0 7.21220771 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Mn','Element Symbol: Mn
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
15.00000000 -1 3.29524605
|
||||
49.42869068 1 3.61599152
|
||||
-61.66925169 0 3.57405761
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
112.85037953 0 9.99154195 |0><0|
|
||||
49.18832867 0 7.80925218 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Fe','Element Symbol: Fe
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
16.00000000 -1 3.72075632
|
||||
59.53210107 1 3.92321272
|
||||
-68.75847841 0 3.89595440
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
112.92561163 0 10.42343546 |0><0|
|
||||
52.55882759 0 8.41664076 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Co','Element Symbol: Co
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
17.00000000 -1 4.18819322
|
||||
71.19928469 1 4.42968808
|
||||
-77.65278252 0 4.39800669
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
113.90484511 0 10.86075441 |0><0|
|
||||
56.10698766 0 9.05202771 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Ni','Element Symbol: Ni
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
18.00000000 -1 4.22878924
|
||||
76.11820629 1 4.46202418
|
||||
-82.85330412 0 4.44960456
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
120.84003628 0 11.62700064 |0><0|
|
||||
58.54148726 0 9.57327085 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Cu','Element Symbol: Cu
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
19.00000000 -1 6.25149628
|
||||
118.77842940 1 6.72725326
|
||||
-105.89982403 0 6.61024592
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
127.35069424 0 12.36568715 |0><0|
|
||||
71.22984900 0 11.16072939 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Zn','Element Symbol: Zn
|
||||
Number of replaced protons: 10
|
||||
Number of projectors: 2
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
20.00000000 -1 5.25282726
|
||||
105.05654526 1 5.85433298
|
||||
-105.08806248 0 5.80452897
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
123.87006927 0 12.52174964 |0><0|
|
||||
72.33499364 0 11.56019052 |1><1|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Ga','Element Symbol: Ga
|
||||
Number of replaced protons: 28
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
3.00000000 -1 1.22544253
|
||||
3.67632759 1 5.71065133
|
||||
-11.23828733 0 1.33931968
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
57.88512249 0 2.48772664 |0><0|
|
||||
43.67871044 0 2.12489462 |1><1|
|
||||
17.97137628 0 1.27124173 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Ge','Element Symbol: Ge
|
||||
Number of replaced protons: 28
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
4.00000000 -1 1.88492329
|
||||
7.53969315 1 9.98137268
|
||||
-13.13622589 0 1.98008364
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
61.26369269 0 3.03315885 |0><0|
|
||||
55.52495744 0 2.76564031 |1><1|
|
||||
23.49168485 0 1.66026543 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'As','Element Symbol: As
|
||||
Number of replaced protons: 28
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
5.00000000 -1 1.21796059
|
||||
6.08980295 1 9.96302171
|
||||
-14.92625816 0 1.86158567
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
73.75553709 0 3.54546456 |0><0|
|
||||
68.03580909 0 3.28664249 |1><1|
|
||||
23.32540737 0 1.95862616 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Se','Element Symbol: Se
|
||||
Number of replaced protons: 28
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
6.00000000 -1 1.73494732
|
||||
10.40968393 1 6.91632737
|
||||
-17.83199463 0 3.10551681
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
85.94238004 0 4.67503354 |0><0|
|
||||
78.84838432 0 4.34256579 |1><1|
|
||||
30.92151589 0 2.61905005 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Br','Element Symbol: Br
|
||||
Number of replaced protons: 28
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
7.00000000 -1 1.86793881
|
||||
13.07557164 1 5.30536536
|
||||
-18.79056037 0 3.32134623
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
88.58537968 0 5.17694821 |0><0|
|
||||
79.43718432 0 4.80714881 |1><1|
|
||||
29.35463757 0 3.03534088 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Kr','Element Symbol: Kr
|
||||
Number of replaced protons: 28
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
8.00000000 -1 1.72397711
|
||||
13.79181690 1 6.70510242
|
||||
-22.77215308 0 2.75463922
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
92.78570269 0 4.85045356 |0><0|
|
||||
80.37767796 0 4.52350391 |1><1|
|
||||
31.36172413 0 3.04556109 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Rb','Element Symbol: Rb
|
||||
Number of replaced protons: 36
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
1.00000000 -1 4.38377252
|
||||
4.38377252 1 3.19763054
|
||||
-14.25890642 0 0.92493011
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
120.87192624 0 1.14964523 |0><0|
|
||||
110.02656159 0 0.75675227 |1><1|
|
||||
22.44443305 0 1.97938422 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Sr','Element Symbol: Sr
|
||||
Number of replaced protons: 36
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
2.00000000 -1 4.38393876
|
||||
8.76787753 1 3.19649834
|
||||
-14.25524313 0 0.98991497
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
146.87160520 0 1.28683494 |0><0|
|
||||
140.02622842 0 0.95674483 |1><1|
|
||||
24.44548775 0 1.94831654 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'In','Element Symbol: In
|
||||
Number of replaced protons: 46
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
3.00000000 -1 0.84508372
|
||||
2.53525117 1 5.66019931
|
||||
-7.66579852 0 0.85764327
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
58.16918845 0 1.87837596 |0><0|
|
||||
43.63891951 0 1.51547534 |1><1|
|
||||
17.93363847 0 0.83917399 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Sn','Element Symbol: Sn
|
||||
Number of replaced protons: 46
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
4.00000000 -1 0.61334103
|
||||
2.45336413 1 5.67826592
|
||||
-9.33070594 0 0.86945138
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
58.04190484 0 2.01380769 |0><0|
|
||||
43.68447157 0 1.63883815 |1><1|
|
||||
17.95660523 0 0.92346533 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Sb','Element Symbol: Sb
|
||||
Number of replaced protons: 46
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
5.00000000 -1 0.74773404
|
||||
3.73867018 1 5.79307847
|
||||
-13.88202267 0 1.07909250
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
57.56076138 0 2.04356327 |0><0|
|
||||
43.88817098 0 1.70062095 |1><1|
|
||||
17.82275877 0 1.00414410 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Te','Element Symbol: Te
|
||||
Number of replaced protons: 46
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
6.00000000 -1 1.28872858
|
||||
7.73237146 1 5.81046154
|
||||
-13.65642757 0 1.55436985
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
57.52907325 0 2.39157624 |0><0|
|
||||
43.70165092 0 1.96781367 |1><1|
|
||||
18.64325026 0 1.13849722 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'I','Element Symbol: I
|
||||
Number of replaced protons: 46
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
7.00000000 -1 1.01780923
|
||||
7.12466460 1 3.60136147
|
||||
-29.18419372 0 1.68345378
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
108.68417388 0 2.80278521 |0><0|
|
||||
99.35380694 0 2.51494051 |1><1|
|
||||
41.32653157 0 1.56672279 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Xe','Element Symbol: Xe
|
||||
Number of replaced protons: 46
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
8.00000000 -1 1.22029027
|
||||
9.76232213 1 5.14625292
|
||||
-32.16318995 0 2.10563577
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
110.93633943 0 3.20320603 |0><0|
|
||||
99.49007680 0 2.86062806 |1><1|
|
||||
41.81892440 0 1.74523568 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Cs','Element Symbol: Cs
|
||||
Number of replaced protons: 54
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
1.00000000 -1 4.56591654
|
||||
4.56591654 1 3.44071226
|
||||
-10.05901330 0 0.53597632
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
80.60678398 0 0.75497262 |0><0|
|
||||
38.41951903 0 0.45697820 |1><1|
|
||||
34.36421109 0 1.21638889 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Ba','Element Symbol: Ba
|
||||
Number of replaced protons: 54
|
||||
Number of projectors: 3
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
2.00000000 -1 4.56523866
|
||||
9.13047731 1 3.44590138
|
||||
-11.09995006 0 0.73875795
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
84.60641087 0 0.87685449 |0><0|
|
||||
42.41929187 0 0.55569714 |1><1|
|
||||
35.35527943 0 1.68654278 |2><2|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Tl','Element Symbol: Tl
|
||||
Number of replaced protons: 78
|
||||
Number of projectors: 4
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
3.00000000 -1 1.34540299
|
||||
4.03620897 1 1.80622564
|
||||
-21.68751419 0 0.88272932
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
91.69120822 0 1.55008480 |0><0|
|
||||
85.52036047 0 1.34656124 |1><1|
|
||||
62.00124014 0 0.92193030 |2><2|
|
||||
45.59483689 0 0.95782546 |3><3|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Pb','Element Symbol: Pb
|
||||
Number of replaced protons: 78
|
||||
Number of projectors: 4
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
4.00000000 -1 1.33905502
|
||||
5.35622008 1 3.57680327
|
||||
-25.11165802 0 1.08584447
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
121.69447681 0 1.89957262 |0><0|
|
||||
114.36466627 0 1.64009233 |1><1|
|
||||
49.32959048 0 0.93051806 |2><2|
|
||||
45.59434323 0 1.07638351 |3><3|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Bi','Element Symbol: Bi
|
||||
Number of replaced protons: 78
|
||||
Number of projectors: 4
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
5.00000000 -1 1.32337887
|
||||
6.61689433 1 3.57500194
|
||||
-25.11872438 0 1.26988106
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
121.69346942 0 2.17897203 |0><0|
|
||||
114.36404033 0 1.85248885 |1><1|
|
||||
59.32816833 0 1.10815262 |2><2|
|
||||
55.59430794 0 1.13749297 |3><3|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Po','Element Symbol: Po
|
||||
Number of replaced protons: 78
|
||||
Number of projectors: 4
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
6.00000000 -1 1.12915012
|
||||
6.77490072 1 3.57645639
|
||||
-27.15687722 0 1.43566151
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
123.68767392 0 2.45166968 |0><0|
|
||||
116.36047985 0 2.06261668 |1><1|
|
||||
81.32822758 0 1.28212112 |2><2|
|
||||
80.59441478 0 1.32883356 |3><3|');
|
||||
INSERT INTO "data_tab" VALUES(1,'At','Element Symbol: At
|
||||
Number of replaced protons: 78
|
||||
Number of projectors: 4
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
7.00000000 -1 1.03089969
|
||||
7.21629781 1 3.69262441
|
||||
-29.19452905 0 1.45693225
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
128.68209352 0 2.56609159 |0><0|
|
||||
119.35613288 0 2.15280178 |1><1|
|
||||
80.33152157 0 1.37630746 |2><2|
|
||||
80.58962589 0 1.47835294 |3><3|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Rn','Element Symbol: Rn
|
||||
Number of replaced protons: 78
|
||||
Number of projectors: 4
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
8.00000000 -1 1.09138091
|
||||
8.73104728 1 3.03187023
|
||||
-29.28994938 0 1.65026568
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
128.63606138 0 2.92260183 |0><0|
|
||||
119.39674828 0 2.42144059 |1><1|
|
||||
80.33096401 0 1.49781359 |2><2|
|
||||
80.58961959 0 1.47976575 |3><3|');
|
||||
INSERT INTO "data_tab" VALUES(1,'Rn','Element Symbol: Rn
|
||||
Number of replaced protons: 78
|
||||
Number of projectors: 4
|
||||
|
||||
Pseudopotential data:
|
||||
|
||||
Local component:
|
||||
Coeff. r^n Exp.
|
||||
8.00000000 -1 1.09138091
|
||||
8.73104728 1 3.03187023
|
||||
-29.28994938 0 1.65026568
|
||||
|
||||
Non-local component:
|
||||
Coeff. r^n Exp. Proj.
|
||||
128.63606138 0 2.92260183 |0><0|
|
||||
119.39674828 0 2.42144059 |1><1|
|
||||
80.33096401 0 1.49781359 |2><2|
|
||||
80.58961959 0 1.47976575 |3><3|');
|
||||
CREATE TABLE format_tab(format TEXT);
|
||||
INSERT INTO "format_tab" VALUES('BFD-Pseudo');
|
||||
DELETE FROM sqlite_sequence;
|
||||
INSERT INTO "sqlite_sequence" VALUES('basis_tab',5);
|
||||
CREATE VIEW output_tab AS
|
||||
SELECT basis_id,
|
||||
name,
|
||||
description,
|
||||
elt,
|
||||
data
|
||||
FROM basis_tab
|
||||
NATURAL JOIN data_tab;
|
||||
COMMIT;
|
||||
717154
data/GAMESS-US.dump
717154
data/GAMESS-US.dump
File diff suppressed because it is too large
Load Diff
|
|
@ -4,3 +4,6 @@ Data
|
|||
|
||||
|
||||
This directory contains all the data files needed for the Quantum Package.
|
||||
|
||||
The `basis` directory contains some of the most popular basis sets, and the
|
||||
`pseudo` directory contains pseudopotential data.
|
||||
|
|
|
|||
707
data/basis/aug-cc-pcv5z
Normal file
707
data/basis/aug-cc-pcv5z
Normal file
|
|
@ -0,0 +1,707 @@
|
|||
ALUMINUM
|
||||
S 11
|
||||
1 3269000.0000000 0.0000021
|
||||
2 489400.0000000 0.0000166
|
||||
3 111400.0000000 0.0000875
|
||||
4 31560.0000000 0.0003690
|
||||
5 10320.0000000 0.0013390
|
||||
6 3731.0000000 0.0043564
|
||||
7 1456.0000000 0.0128955
|
||||
8 604.1000000 0.0348201
|
||||
9 263.5000000 0.0843530
|
||||
10 119.8000000 0.1759070
|
||||
11 56.3200000 0.2920910
|
||||
S 11
|
||||
1 3269000.0000000 -0.0000006
|
||||
2 489400.0000000 -0.0000043
|
||||
3 111400.0000000 -0.0000227
|
||||
4 31560.0000000 -0.0000960
|
||||
5 10320.0000000 -0.0003484
|
||||
6 3731.0000000 -0.0011384
|
||||
7 1456.0000000 -0.0033874
|
||||
8 604.1000000 -0.0093151
|
||||
9 263.5000000 -0.0233023
|
||||
10 119.8000000 -0.0523486
|
||||
11 56.3200000 -0.0999499
|
||||
S 1
|
||||
1 27.1900000 1.0000000
|
||||
S 1
|
||||
1 13.2600000 1.0000000
|
||||
S 1
|
||||
1 6.0520000 1.0000000
|
||||
S 1
|
||||
1 2.9810000 1.0000000
|
||||
S 1
|
||||
1 1.4760000 1.0000000
|
||||
S 1
|
||||
1 0.7334000 1.0000000
|
||||
S 1
|
||||
1 0.2447000 1.0000000
|
||||
S 1
|
||||
1 0.1088000 1.0000000
|
||||
S 1
|
||||
1 0.0467200 1.0000000
|
||||
S 1
|
||||
1 0.0177000 1.0000000
|
||||
P 3
|
||||
1 1461.0000000 0.0002086
|
||||
2 346.2000000 0.0018101
|
||||
3 112.2000000 0.0097343
|
||||
P 1
|
||||
1 42.5100000 1.0000000
|
||||
P 1
|
||||
1 17.7200000 1.0000000
|
||||
P 1
|
||||
1 7.8520000 1.0000000
|
||||
P 1
|
||||
1 3.5710000 1.0000000
|
||||
P 1
|
||||
1 1.6370000 1.0000000
|
||||
P 1
|
||||
1 0.7382000 1.0000000
|
||||
P 1
|
||||
1 0.2577000 1.0000000
|
||||
P 1
|
||||
1 0.0977300 1.0000000
|
||||
P 1
|
||||
1 0.0369000 1.0000000
|
||||
P 1
|
||||
1 0.0115000 1.0000000
|
||||
D 1
|
||||
1 1.3170000 1.0000000
|
||||
D 1
|
||||
1 0.5260000 1.0000000
|
||||
D 1
|
||||
1 0.2100000 1.0000000
|
||||
D 1
|
||||
1 0.0840000 1.0000000
|
||||
D 1
|
||||
1 30.2400000 1.0000000
|
||||
D 1
|
||||
1 14.2490000 1.0000000
|
||||
D 1
|
||||
1 6.7142000 1.0000000
|
||||
D 1
|
||||
1 3.1630000 1.0000000
|
||||
D 1
|
||||
1 0.0294000 1.0000000
|
||||
F 1
|
||||
1 0.1300000 1.0000000
|
||||
F 1
|
||||
1 0.2580000 1.0000000
|
||||
F 1
|
||||
1 0.5130000 1.0000000
|
||||
F 1
|
||||
1 15.6410000 1.0000000
|
||||
F 1
|
||||
1 6.5270000 1.0000000
|
||||
F 1
|
||||
1 2.7240000 1.0000000
|
||||
F 1
|
||||
1 0.0509000 1.0000000
|
||||
G 1
|
||||
1 0.2520000 1.0000000
|
||||
G 1
|
||||
1 0.5430000 1.0000000
|
||||
G 1
|
||||
1 11.8300000 1.0000000
|
||||
G 1
|
||||
1 4.5020000 1.0000000
|
||||
G 1
|
||||
1 0.1069000 1.0000000
|
||||
H 1
|
||||
1 0.4460000 1.0000000
|
||||
H 1
|
||||
1 8.5080000 1.0000000
|
||||
H 1
|
||||
1 0.2270000 1.0000000
|
||||
|
||||
SILICON
|
||||
S 11
|
||||
1 3948000.0000000 0.0000020
|
||||
2 591100.0000000 0.0000158
|
||||
3 134500.0000000 0.0000834
|
||||
4 38120.0000000 0.0003514
|
||||
5 12460.0000000 0.0012766
|
||||
6 4504.0000000 0.0041519
|
||||
7 1758.0000000 0.0123030
|
||||
8 729.1000000 0.0333102
|
||||
9 318.0000000 0.0809845
|
||||
10 144.6000000 0.1702900
|
||||
11 67.9700000 0.2868790
|
||||
S 11
|
||||
1 3948000.0000000 -0.0000005
|
||||
2 591100.0000000 -0.0000042
|
||||
3 134500.0000000 -0.0000222
|
||||
4 38120.0000000 -0.0000936
|
||||
5 12460.0000000 -0.0003401
|
||||
6 4504.0000000 -0.0011106
|
||||
7 1758.0000000 -0.0033088
|
||||
8 729.1000000 -0.0091160
|
||||
9 318.0000000 -0.0228790
|
||||
10 144.6000000 -0.0517119
|
||||
11 67.9700000 -0.0999091
|
||||
S 1
|
||||
1 32.8200000 1.0000000
|
||||
S 1
|
||||
1 16.0300000 1.0000000
|
||||
S 1
|
||||
1 7.3960000 1.0000000
|
||||
S 1
|
||||
1 3.6610000 1.0000000
|
||||
S 1
|
||||
1 1.8230000 1.0000000
|
||||
S 1
|
||||
1 0.9147000 1.0000000
|
||||
S 1
|
||||
1 0.3393000 1.0000000
|
||||
S 1
|
||||
1 0.1500000 1.0000000
|
||||
S 1
|
||||
1 0.0643800 1.0000000
|
||||
S 1
|
||||
1 0.0260000 1.0000000
|
||||
P 3
|
||||
1 1780.0000000 0.0002012
|
||||
2 421.8000000 0.0017494
|
||||
3 136.7000000 0.0094814
|
||||
P 1
|
||||
1 51.8100000 1.0000000
|
||||
P 1
|
||||
1 21.6000000 1.0000000
|
||||
P 1
|
||||
1 9.5630000 1.0000000
|
||||
P 1
|
||||
1 4.3500000 1.0000000
|
||||
P 1
|
||||
1 2.0060000 1.0000000
|
||||
P 1
|
||||
1 0.9205000 1.0000000
|
||||
P 1
|
||||
1 0.3500000 1.0000000
|
||||
P 1
|
||||
1 0.1381000 1.0000000
|
||||
P 1
|
||||
1 0.0533800 1.0000000
|
||||
P 1
|
||||
1 0.0192000 1.0000000
|
||||
D 1
|
||||
1 0.1260000 1.0000000
|
||||
D 1
|
||||
1 0.3210000 1.0000000
|
||||
D 1
|
||||
1 0.8170000 1.0000000
|
||||
D 1
|
||||
1 2.0820000 1.0000000
|
||||
D 1
|
||||
1 39.9340000 1.0000000
|
||||
D 1
|
||||
1 19.4830000 1.0000000
|
||||
D 1
|
||||
1 9.5050000 1.0000000
|
||||
D 1
|
||||
1 4.6380000 1.0000000
|
||||
D 1
|
||||
1 0.0468000 1.0000000
|
||||
F 1
|
||||
1 0.1690000 1.0000000
|
||||
F 1
|
||||
1 0.3410000 1.0000000
|
||||
F 1
|
||||
1 0.6880000 1.0000000
|
||||
F 1
|
||||
1 18.9640000 1.0000000
|
||||
F 1
|
||||
1 7.9560000 1.0000000
|
||||
F 1
|
||||
1 3.3380000 1.0000000
|
||||
F 1
|
||||
1 0.0735000 1.0000000
|
||||
G 1
|
||||
1 0.3200000 1.0000000
|
||||
G 1
|
||||
1 0.7050000 1.0000000
|
||||
G 1
|
||||
1 14.5040000 1.0000000
|
||||
G 1
|
||||
1 5.5810000 1.0000000
|
||||
G 1
|
||||
1 0.1510000 1.0000000
|
||||
H 1
|
||||
1 0.5830000 1.0000000
|
||||
H 1
|
||||
1 10.5360000 1.0000000
|
||||
H 1
|
||||
1 0.3230000 1.0000000
|
||||
|
||||
PHOSPHORUS
|
||||
S 11
|
||||
1 4666000.0000000 0.0000020
|
||||
2 698600.0000000 0.0000153
|
||||
3 159000.0000000 0.0000805
|
||||
4 45040.0000000 0.0003397
|
||||
5 14720.0000000 0.0012329
|
||||
6 5323.0000000 0.0040135
|
||||
7 2076.0000000 0.0119124
|
||||
8 861.1000000 0.0322511
|
||||
9 375.7000000 0.0786643
|
||||
10 170.8000000 0.1664580
|
||||
11 80.2900000 0.2830390
|
||||
S 11
|
||||
1 4666000.0000000 -0.0000005
|
||||
2 698600.0000000 -0.0000042
|
||||
3 159000.0000000 -0.0000218
|
||||
4 45040.0000000 -0.0000923
|
||||
5 14720.0000000 -0.0003351
|
||||
6 5323.0000000 -0.0010951
|
||||
7 2076.0000000 -0.0032680
|
||||
8 861.1000000 -0.0089995
|
||||
9 375.7000000 -0.0226528
|
||||
10 170.8000000 -0.0514650
|
||||
11 80.2900000 -0.1001860
|
||||
S 1
|
||||
1 38.7700000 1.0000000
|
||||
S 1
|
||||
1 18.9300000 1.0000000
|
||||
S 1
|
||||
1 8.7960000 1.0000000
|
||||
S 1
|
||||
1 4.3580000 1.0000000
|
||||
S 1
|
||||
1 2.1740000 1.0000000
|
||||
S 1
|
||||
1 1.0950000 1.0000000
|
||||
S 1
|
||||
1 0.4400000 1.0000000
|
||||
S 1
|
||||
1 0.1945000 1.0000000
|
||||
S 1
|
||||
1 0.0837600 1.0000000
|
||||
S 1
|
||||
1 0.0335000 1.0000000
|
||||
P 3
|
||||
1 2010.0000000 0.0002159
|
||||
2 476.3000000 0.0018754
|
||||
3 154.4000000 0.0101742
|
||||
P 1
|
||||
1 58.5100000 1.0000000
|
||||
P 1
|
||||
1 24.4000000 1.0000000
|
||||
P 1
|
||||
1 10.8000000 1.0000000
|
||||
P 1
|
||||
1 4.9130000 1.0000000
|
||||
P 1
|
||||
1 2.2690000 1.0000000
|
||||
P 1
|
||||
1 1.0430000 1.0000000
|
||||
P 1
|
||||
1 0.4313000 1.0000000
|
||||
P 1
|
||||
1 0.1767000 1.0000000
|
||||
P 1
|
||||
1 0.0700900 1.0000000
|
||||
P 1
|
||||
1 0.0253000 1.0000000
|
||||
D 1
|
||||
1 0.1660000 1.0000000
|
||||
D 1
|
||||
1 0.4180000 1.0000000
|
||||
D 1
|
||||
1 1.0540000 1.0000000
|
||||
D 1
|
||||
1 2.6560000 1.0000000
|
||||
D 1
|
||||
1 48.4830000 1.0000000
|
||||
D 1
|
||||
1 23.8780000 1.0000000
|
||||
D 1
|
||||
1 11.7600000 1.0000000
|
||||
D 1
|
||||
1 5.7920000 1.0000000
|
||||
D 1
|
||||
1 0.0624000 1.0000000
|
||||
F 1
|
||||
1 0.2190000 1.0000000
|
||||
F 1
|
||||
1 0.4500000 1.0000000
|
||||
F 1
|
||||
1 0.9230000 1.0000000
|
||||
F 1
|
||||
1 22.9200000 1.0000000
|
||||
F 1
|
||||
1 9.6830000 1.0000000
|
||||
F 1
|
||||
1 4.0910000 1.0000000
|
||||
F 1
|
||||
1 0.0950000 1.0000000
|
||||
G 1
|
||||
1 0.4120000 1.0000000
|
||||
G 1
|
||||
1 0.9030000 1.0000000
|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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||||
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||||
|
||||
CHLORINE
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
H 1
|
||||
1 18.0660000 1.0000000
|
||||
H 1
|
||||
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|
||||
|
||||
ARGON
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||||
S 11
|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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||||
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||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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||||
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||||
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||||
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|
||||
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||||
S 1
|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
P 1
|
||||
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||||
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||||
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||||
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|
||||
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||||
P 1
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||||
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||||
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|
||||
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||||
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|
||||
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||||
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||||
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||||
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|
||||
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||||
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|
||||
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||||
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||||
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||||
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|
||||
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||||
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|
||||
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||||
D 1
|
||||
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||||
D 1
|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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F 1
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G 1
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G 1
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||||
1 1.5620000 1.0000000
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||||
G 1
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||||
1 26.5600000 1.0000000
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||||
G 1
|
||||
1 10.3060000 1.0000000
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||||
G 1
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1 0.3340000 1.0000000
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||||
H 1
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||||
1 1.2640000 1.0000000
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||||
H 1
|
||||
1 21.1040000 1.0000000
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||||
H 1
|
||||
1 0.7420000 1.0000000
|
||||
895
data/basis/aug-cc-pcvdz
Normal file
895
data/basis/aug-cc-pcvdz
Normal file
|
|
@ -0,0 +1,895 @@
|
|||
LITHIUM
|
||||
S 8
|
||||
1 1469.0000000 0.0007660
|
||||
2 220.5000000 0.0058920
|
||||
3 50.2600000 0.0296710
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||||
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||||
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|
||||
6 1.5800000 0.4531230
|
||||
7 0.5640000 0.2747740
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||||
8 0.0734500 0.0097510
|
||||
S 8
|
||||
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|
||||
2 220.5000000 -0.0009230
|
||||
3 50.2600000 -0.0046890
|
||||
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|
||||
5 4.5810000 -0.0489020
|
||||
6 1.5800000 -0.0960090
|
||||
7 0.5640000 -0.1363800
|
||||
8 0.0734500 0.5751020
|
||||
S 1
|
||||
1 0.0280500 1.0000000
|
||||
S 1
|
||||
1 0.9060000 1.0000000
|
||||
S 1
|
||||
1 0.0086400 1.0000000
|
||||
P 3
|
||||
1 1.5340000 0.0227840
|
||||
2 0.2749000 0.1391070
|
||||
3 0.0736200 0.5003750
|
||||
P 1
|
||||
1 0.0240300 1.0000000
|
||||
P 1
|
||||
1 3.2420000 1.0000000
|
||||
P 1
|
||||
1 0.0057900 1.0000000
|
||||
D 1
|
||||
1 0.1239000 1.0000000
|
||||
D 1
|
||||
1 0.0725000 1.0000000
|
||||
|
||||
BERYLLIUM
|
||||
S 8
|
||||
1 2940.0000000 0.0006800
|
||||
2 441.2000000 0.0052360
|
||||
3 100.5000000 0.0266060
|
||||
4 28.4300000 0.0999930
|
||||
5 9.1690000 0.2697020
|
||||
6 3.1960000 0.4514690
|
||||
7 1.1590000 0.2950740
|
||||
8 0.1811000 0.0125870
|
||||
S 8
|
||||
1 2940.0000000 -0.0001230
|
||||
2 441.2000000 -0.0009660
|
||||
3 100.5000000 -0.0048310
|
||||
4 28.4300000 -0.0193140
|
||||
5 9.1690000 -0.0532800
|
||||
6 3.1960000 -0.1207230
|
||||
7 1.1590000 -0.1334350
|
||||
8 0.1811000 0.5307670
|
||||
S 1
|
||||
1 0.0589000 1.0000000
|
||||
S 1
|
||||
1 1.8600000 1.0000000
|
||||
S 1
|
||||
1 0.0187700 1.0000000
|
||||
P 3
|
||||
1 3.6190000 0.0291110
|
||||
2 0.7110000 0.1693650
|
||||
3 0.1951000 0.5134580
|
||||
P 1
|
||||
1 0.0601800 1.0000000
|
||||
P 1
|
||||
1 6.1630000 1.0000000
|
||||
P 1
|
||||
1 0.0085000 1.0000000
|
||||
D 1
|
||||
1 0.2380000 1.0000000
|
||||
D 1
|
||||
1 0.0740000 1.0000000
|
||||
|
||||
BORON
|
||||
S 8
|
||||
1 4570.0000000 0.0006960
|
||||
2 685.9000000 0.0053530
|
||||
3 156.5000000 0.0271340
|
||||
4 44.4700000 0.1013800
|
||||
5 14.4800000 0.2720550
|
||||
6 5.1310000 0.4484030
|
||||
7 1.8980000 0.2901230
|
||||
8 0.3329000 0.0143220
|
||||
S 8
|
||||
1 4570.0000000 -0.0001390
|
||||
2 685.9000000 -0.0010970
|
||||
3 156.5000000 -0.0054440
|
||||
4 44.4700000 -0.0219160
|
||||
5 14.4800000 -0.0597510
|
||||
6 5.1310000 -0.1387320
|
||||
7 1.8980000 -0.1314820
|
||||
8 0.3329000 0.5395260
|
||||
S 1
|
||||
1 0.1043000 1.0000000
|
||||
S 1
|
||||
1 3.0660000 1.0000000
|
||||
S 1
|
||||
1 0.0310500 1.0000000
|
||||
P 3
|
||||
1 6.0010000 0.0354810
|
||||
2 1.2410000 0.1980720
|
||||
3 0.3364000 0.5052300
|
||||
P 1
|
||||
1 0.0953800 1.0000000
|
||||
P 1
|
||||
1 9.9400000 1.0000000
|
||||
P 1
|
||||
1 0.0237800 1.0000000
|
||||
D 1
|
||||
1 0.3430000 1.0000000
|
||||
D 1
|
||||
1 0.0904000 1.0000000
|
||||
|
||||
CARBON
|
||||
S 8
|
||||
1 6665.0000000 0.0006920
|
||||
2 1000.0000000 0.0053290
|
||||
3 228.0000000 0.0270770
|
||||
4 64.7100000 0.1017180
|
||||
5 21.0600000 0.2747400
|
||||
6 7.4950000 0.4485640
|
||||
7 2.7970000 0.2850740
|
||||
8 0.5215000 0.0152040
|
||||
S 8
|
||||
1 6665.0000000 -0.0001460
|
||||
2 1000.0000000 -0.0011540
|
||||
3 228.0000000 -0.0057250
|
||||
4 64.7100000 -0.0233120
|
||||
5 21.0600000 -0.0639550
|
||||
6 7.4950000 -0.1499810
|
||||
7 2.7970000 -0.1272620
|
||||
8 0.5215000 0.5445290
|
||||
S 1
|
||||
1 0.1596000 1.0000000
|
||||
S 1
|
||||
1 4.5300000 1.0000000
|
||||
S 1
|
||||
1 0.0469000 1.0000000
|
||||
P 3
|
||||
1 9.4390000 0.0381090
|
||||
2 2.0020000 0.2094800
|
||||
3 0.5456000 0.5085570
|
||||
P 1
|
||||
1 0.1517000 1.0000000
|
||||
P 1
|
||||
1 14.5570000 1.0000000
|
||||
P 1
|
||||
1 0.0404100 1.0000000
|
||||
D 1
|
||||
1 0.5500000 1.0000000
|
||||
D 1
|
||||
1 0.1510000 1.0000000
|
||||
|
||||
NITROGEN
|
||||
S 8
|
||||
1 9046.0000000 0.0007000
|
||||
2 1357.0000000 0.0053890
|
||||
3 309.3000000 0.0274060
|
||||
4 87.7300000 0.1032070
|
||||
5 28.5600000 0.2787230
|
||||
6 10.2100000 0.4485400
|
||||
7 3.8380000 0.2782380
|
||||
8 0.7466000 0.0154400
|
||||
S 8
|
||||
1 9046.0000000 -0.0001530
|
||||
2 1357.0000000 -0.0012080
|
||||
3 309.3000000 -0.0059920
|
||||
4 87.7300000 -0.0245440
|
||||
5 28.5600000 -0.0674590
|
||||
6 10.2100000 -0.1580780
|
||||
7 3.8380000 -0.1218310
|
||||
8 0.7466000 0.5490030
|
||||
S 1
|
||||
1 0.2248000 1.0000000
|
||||
S 1
|
||||
1 6.2330000 1.0000000
|
||||
S 1
|
||||
1 0.0612400 1.0000000
|
||||
P 3
|
||||
1 13.5500000 0.0399190
|
||||
2 2.9170000 0.2171690
|
||||
3 0.7973000 0.5103190
|
||||
P 1
|
||||
1 0.2185000 1.0000000
|
||||
P 1
|
||||
1 19.9770000 1.0000000
|
||||
P 1
|
||||
1 0.0561100 1.0000000
|
||||
D 1
|
||||
1 0.8170000 1.0000000
|
||||
D 1
|
||||
1 0.2300000 1.0000000
|
||||
|
||||
OXYGEN
|
||||
S 8
|
||||
1 11720.0000000 0.0007100
|
||||
2 1759.0000000 0.0054700
|
||||
3 400.8000000 0.0278370
|
||||
4 113.7000000 0.1048000
|
||||
5 37.0300000 0.2830620
|
||||
6 13.2700000 0.4487190
|
||||
7 5.0250000 0.2709520
|
||||
8 1.0130000 0.0154580
|
||||
S 8
|
||||
1 11720.0000000 -0.0001600
|
||||
2 1759.0000000 -0.0012630
|
||||
3 400.8000000 -0.0062670
|
||||
4 113.7000000 -0.0257160
|
||||
5 37.0300000 -0.0709240
|
||||
6 13.2700000 -0.1654110
|
||||
7 5.0250000 -0.1169550
|
||||
8 1.0130000 0.5573680
|
||||
S 1
|
||||
1 0.3023000 1.0000000
|
||||
S 1
|
||||
1 8.2150000 1.0000000
|
||||
S 1
|
||||
1 0.0789600 1.0000000
|
||||
P 3
|
||||
1 17.7000000 0.0430180
|
||||
2 3.8540000 0.2289130
|
||||
3 1.0460000 0.5087280
|
||||
P 1
|
||||
1 0.2753000 1.0000000
|
||||
P 1
|
||||
1 26.0560000 1.0000000
|
||||
P 1
|
||||
1 0.0685600 1.0000000
|
||||
D 1
|
||||
1 1.1850000 1.0000000
|
||||
D 1
|
||||
1 0.3320000 1.0000000
|
||||
|
||||
FLUORINE
|
||||
S 8
|
||||
1 14710.0000000 0.0007210
|
||||
2 2207.0000000 0.0055530
|
||||
3 502.8000000 0.0282670
|
||||
4 142.6000000 0.1064440
|
||||
5 46.4700000 0.2868140
|
||||
6 16.7000000 0.4486410
|
||||
7 6.3560000 0.2647610
|
||||
8 1.3160000 0.0153330
|
||||
S 8
|
||||
1 14710.0000000 -0.0001650
|
||||
2 2207.0000000 -0.0013080
|
||||
3 502.8000000 -0.0064950
|
||||
4 142.6000000 -0.0266910
|
||||
5 46.4700000 -0.0736900
|
||||
6 16.7000000 -0.1707760
|
||||
7 6.3560000 -0.1123270
|
||||
8 1.3160000 0.5628140
|
||||
S 1
|
||||
1 0.3897000 1.0000000
|
||||
S 1
|
||||
1 10.4260000 1.0000000
|
||||
S 1
|
||||
1 0.0986300 1.0000000
|
||||
P 3
|
||||
1 22.6700000 0.0448780
|
||||
2 4.9770000 0.2357180
|
||||
3 1.3470000 0.5085210
|
||||
P 1
|
||||
1 0.3471000 1.0000000
|
||||
P 1
|
||||
1 32.8300000 1.0000000
|
||||
P 1
|
||||
1 0.0850200 1.0000000
|
||||
D 1
|
||||
1 1.6400000 1.0000000
|
||||
D 1
|
||||
1 0.4640000 1.0000000
|
||||
|
||||
NEON
|
||||
S 8
|
||||
1 17880.0000000 0.0007380
|
||||
2 2683.0000000 0.0056770
|
||||
3 611.5000000 0.0288830
|
||||
4 173.5000000 0.1085400
|
||||
5 56.6400000 0.2909070
|
||||
6 20.4200000 0.4483240
|
||||
7 7.8100000 0.2580260
|
||||
8 1.6530000 0.0150630
|
||||
S 8
|
||||
1 17880.0000000 -0.0001720
|
||||
2 2683.0000000 -0.0013570
|
||||
3 611.5000000 -0.0067370
|
||||
4 173.5000000 -0.0276630
|
||||
5 56.6400000 -0.0762080
|
||||
6 20.4200000 -0.1752270
|
||||
7 7.8100000 -0.1070380
|
||||
8 1.6530000 0.5670500
|
||||
S 1
|
||||
1 0.4869000 1.0000000
|
||||
S 1
|
||||
1 12.8540000 1.0000000
|
||||
S 1
|
||||
1 0.1230000 1.0000000
|
||||
P 3
|
||||
1 28.3900000 0.0460870
|
||||
2 6.2700000 0.2401810
|
||||
3 1.6950000 0.5087440
|
||||
P 1
|
||||
1 0.4317000 1.0000000
|
||||
P 1
|
||||
1 40.1840000 1.0000000
|
||||
P 1
|
||||
1 0.1064000 1.0000000
|
||||
D 1
|
||||
1 2.2020000 1.0000000
|
||||
D 1
|
||||
1 0.6310000 1.0000000
|
||||
|
||||
SODIUM
|
||||
S 11
|
||||
1 31700.0000000 0.458878E-03
|
||||
2 4755.0000000 0.355070E-02
|
||||
3 1082.0000000 0.182618E-01
|
||||
4 306.4000000 0.716650E-01
|
||||
5 99.5300000 0.212346E+00
|
||||
6 35.4200000 0.416203E+00
|
||||
7 13.3000000 0.373020E+00
|
||||
8 4.3920000 0.625054E-01
|
||||
9 1.6760000 -0.624532E-02
|
||||
10 0.5889000 0.243374E-02
|
||||
11 0.0564000 -0.442381E-03
|
||||
S 11
|
||||
1 31700.0000000 -0.112162E-03
|
||||
2 4755.0000000 -0.868512E-03
|
||||
3 1082.0000000 -0.451330E-02
|
||||
4 306.4000000 -0.181436E-01
|
||||
5 99.5300000 -0.580799E-01
|
||||
6 35.4200000 -0.137653E+00
|
||||
7 13.3000000 -0.193908E+00
|
||||
8 4.3920000 0.858009E-01
|
||||
9 1.6760000 0.604419E+00
|
||||
10 0.5889000 0.441719E+00
|
||||
11 0.0564000 0.130547E-01
|
||||
S 11
|
||||
1 31700.0000000 0.170160E-04
|
||||
2 4755.0000000 0.130693E-03
|
||||
3 1082.0000000 0.687784E-03
|
||||
4 306.4000000 0.272359E-02
|
||||
5 99.5300000 0.895529E-02
|
||||
6 35.4200000 0.207832E-01
|
||||
7 13.3000000 0.319380E-01
|
||||
8 4.3920000 -0.191368E-01
|
||||
9 1.6760000 -0.102595E+00
|
||||
10 0.5889000 -0.198945E+00
|
||||
11 0.0564000 0.655952E+00
|
||||
S 1
|
||||
1 0.0230700 1.0000000
|
||||
S 1
|
||||
1 0.7040000 1.0000000
|
||||
S 1
|
||||
1 0.0072500 1.0000000
|
||||
P 7
|
||||
1 138.1000000 0.579641E-02
|
||||
2 32.2400000 0.415756E-01
|
||||
3 9.9850000 0.162873E+00
|
||||
4 3.4840000 0.359401E+00
|
||||
5 1.2310000 0.449988E+00
|
||||
6 0.4177000 0.227507E+00
|
||||
7 0.0651300 0.808247E-02
|
||||
P 7
|
||||
1 138.1000000 -0.581531E-03
|
||||
2 32.2400000 -0.407306E-02
|
||||
3 9.9850000 -0.167937E-01
|
||||
4 3.4840000 -0.353268E-01
|
||||
5 1.2310000 -0.521971E-01
|
||||
6 0.4177000 -0.168359E-01
|
||||
7 0.0651300 0.434613E+00
|
||||
P 1
|
||||
1 0.0205300 1.0000000
|
||||
P 1
|
||||
1 0.7610000 1.0000000
|
||||
P 1
|
||||
1 0.0063300 1.0000000
|
||||
D 1
|
||||
1 0.0973000 1.0000000
|
||||
D 1
|
||||
1 2.9490000 1.0000000
|
||||
D 1
|
||||
1 0.0468000 1.0000000
|
||||
|
||||
MAGNESIUM
|
||||
S 11
|
||||
1 47390.0000000 0.346023E-03
|
||||
2 7108.0000000 0.268077E-02
|
||||
3 1618.0000000 0.138367E-01
|
||||
4 458.4000000 0.551767E-01
|
||||
5 149.3000000 0.169660E+00
|
||||
6 53.5900000 0.364703E+00
|
||||
7 20.7000000 0.406856E+00
|
||||
8 8.3840000 0.135089E+00
|
||||
9 2.5420000 0.490884E-02
|
||||
10 0.8787000 0.286460E-03
|
||||
11 0.1077000 0.264590E-04
|
||||
S 11
|
||||
1 47390.0000000 -0.877839E-04
|
||||
2 7108.0000000 -0.674725E-03
|
||||
3 1618.0000000 -0.355603E-02
|
||||
4 458.4000000 -0.142154E-01
|
||||
5 149.3000000 -0.476748E-01
|
||||
6 53.5900000 -0.114892E+00
|
||||
7 20.7000000 -0.200676E+00
|
||||
8 8.3840000 -0.341224E-01
|
||||
9 2.5420000 0.570454E+00
|
||||
10 0.8787000 0.542309E+00
|
||||
11 0.1077000 0.218128E-01
|
||||
S 11
|
||||
1 47390.0000000 0.169628E-04
|
||||
2 7108.0000000 0.129865E-03
|
||||
3 1618.0000000 0.688831E-03
|
||||
4 458.4000000 0.273533E-02
|
||||
5 149.3000000 0.931224E-02
|
||||
6 53.5900000 0.223265E-01
|
||||
7 20.7000000 0.411195E-01
|
||||
8 8.3840000 0.545642E-02
|
||||
9 2.5420000 -0.134012E+00
|
||||
10 0.8787000 -0.256176E+00
|
||||
11 0.1077000 0.605856E+00
|
||||
S 1
|
||||
1 0.0399900 1.0000000
|
||||
S 1
|
||||
1 3.4220000 1.0000000
|
||||
S 1
|
||||
1 0.0148800 1.0000000
|
||||
P 7
|
||||
1 179.9000000 0.538161E-02
|
||||
2 42.1400000 0.392418E-01
|
||||
3 13.1300000 0.157445E+00
|
||||
4 4.6280000 0.358535E+00
|
||||
5 1.6700000 0.457226E+00
|
||||
6 0.5857000 0.215918E+00
|
||||
7 0.1311000 0.664948E-02
|
||||
P 7
|
||||
1 179.9000000 -0.865948E-03
|
||||
2 42.1400000 -0.615978E-02
|
||||
3 13.1300000 -0.261519E-01
|
||||
4 4.6280000 -0.570647E-01
|
||||
5 1.6700000 -0.873906E-01
|
||||
6 0.5857000 -0.122990E-01
|
||||
7 0.1311000 0.502085E+00
|
||||
P 1
|
||||
1 0.0411200 1.0000000
|
||||
P 1
|
||||
1 8.2790000 1.0000000
|
||||
P 1
|
||||
1 0.0093500 1.0000000
|
||||
D 1
|
||||
1 0.1870000 1.0000000
|
||||
D 1
|
||||
1 3.7040000 1.0000000
|
||||
D 1
|
||||
1 0.0595000 1.0000000
|
||||
|
||||
ALUMINUM
|
||||
S 11
|
||||
1 64150.0000000 0.290250E-03
|
||||
2 9617.0000000 0.225064E-02
|
||||
3 2189.0000000 0.116459E-01
|
||||
4 620.5000000 0.467377E-01
|
||||
5 202.7000000 0.146299E+00
|
||||
6 73.1500000 0.330283E+00
|
||||
7 28.5500000 0.415861E+00
|
||||
8 11.7700000 0.189253E+00
|
||||
9 3.3000000 0.115889E-01
|
||||
10 1.1730000 -0.128385E-02
|
||||
11 0.1752000 0.425883E-03
|
||||
S 11
|
||||
1 64150.0000000 -0.758048E-04
|
||||
2 9617.0000000 -0.581791E-03
|
||||
3 2189.0000000 -0.308113E-02
|
||||
4 620.5000000 -0.123112E-01
|
||||
5 202.7000000 -0.419781E-01
|
||||
6 73.1500000 -0.103371E+00
|
||||
7 28.5500000 -0.196308E+00
|
||||
8 11.7700000 -0.830002E-01
|
||||
9 3.3000000 0.541040E+00
|
||||
10 1.1730000 0.578796E+00
|
||||
11 0.1752000 0.288147E-01
|
||||
S 11
|
||||
1 64150.0000000 0.175078E-04
|
||||
2 9617.0000000 0.134208E-03
|
||||
3 2189.0000000 0.712442E-03
|
||||
4 620.5000000 0.284330E-02
|
||||
5 202.7000000 0.976842E-02
|
||||
6 73.1500000 0.241850E-01
|
||||
7 28.5500000 0.474993E-01
|
||||
8 11.7700000 0.203621E-01
|
||||
9 3.3000000 -0.158788E+00
|
||||
10 1.1730000 -0.311694E+00
|
||||
11 0.1752000 0.620147E+00
|
||||
S 1
|
||||
1 0.0647300 1.0000000
|
||||
S 1
|
||||
1 4.0300000 1.0000000
|
||||
S 1
|
||||
1 0.0231000 1.0000000
|
||||
P 7
|
||||
1 258.8000000 0.406847E-02
|
||||
2 60.8900000 0.306815E-01
|
||||
3 19.1400000 0.129149E+00
|
||||
4 6.8810000 0.320831E+00
|
||||
5 2.5740000 0.453815E+00
|
||||
6 0.9572000 0.275066E+00
|
||||
7 0.2099000 0.190807E-01
|
||||
P 7
|
||||
1 258.8000000 -0.748053E-03
|
||||
2 60.8900000 -0.545796E-02
|
||||
3 19.1400000 -0.245371E-01
|
||||
4 6.8810000 -0.582138E-01
|
||||
5 2.5740000 -0.983756E-01
|
||||
6 0.9572000 -0.260064E-01
|
||||
7 0.2099000 0.464020E+00
|
||||
P 1
|
||||
1 0.0598600 1.0000000
|
||||
P 1
|
||||
1 1.5290000 1.0000000
|
||||
P 1
|
||||
1 0.0153000 1.0000000
|
||||
D 1
|
||||
1 0.1890000 1.0000000
|
||||
D 1
|
||||
1 4.7250000 1.0000000
|
||||
D 1
|
||||
1 0.0535000 1.0000000
|
||||
|
||||
SILICON
|
||||
S 11
|
||||
1 78860.0000000 0.270443E-03
|
||||
2 11820.0000000 0.209717E-02
|
||||
3 2692.0000000 0.108506E-01
|
||||
4 763.4000000 0.436754E-01
|
||||
5 249.6000000 0.137653E+00
|
||||
6 90.2800000 0.316644E+00
|
||||
7 35.2900000 0.418581E+00
|
||||
8 14.5100000 0.210212E+00
|
||||
9 4.0530000 0.144952E-01
|
||||
10 1.4820000 -0.203590E-02
|
||||
11 0.2517000 0.624186E-03
|
||||
S 11
|
||||
1 78860.0000000 -0.723177E-04
|
||||
2 11820.0000000 -0.555116E-03
|
||||
3 2692.0000000 -0.293805E-02
|
||||
4 763.4000000 -0.117687E-01
|
||||
5 249.6000000 -0.402907E-01
|
||||
6 90.2800000 -0.100609E+00
|
||||
7 35.2900000 -0.196528E+00
|
||||
8 14.5100000 -0.102382E+00
|
||||
9 4.0530000 0.527190E+00
|
||||
10 1.4820000 0.593251E+00
|
||||
11 0.2517000 0.332652E-01
|
||||
S 11
|
||||
1 78860.0000000 0.185113E-04
|
||||
2 11820.0000000 0.142236E-03
|
||||
3 2692.0000000 0.752185E-03
|
||||
4 763.4000000 0.302279E-02
|
||||
5 249.6000000 0.103677E-01
|
||||
6 90.2800000 0.262563E-01
|
||||
7 35.2900000 0.523989E-01
|
||||
8 14.5100000 0.290959E-01
|
||||
9 4.0530000 -0.178003E+00
|
||||
10 1.4820000 -0.346874E+00
|
||||
11 0.2517000 0.623020E+00
|
||||
S 1
|
||||
1 0.0924300 1.0000000
|
||||
S 1
|
||||
1 4.9590000 1.0000000
|
||||
S 1
|
||||
1 0.0332000 1.0000000
|
||||
P 7
|
||||
1 315.9000000 0.392656E-02
|
||||
2 74.4200000 0.298811E-01
|
||||
3 23.4800000 0.127212E+00
|
||||
4 8.4880000 0.320943E+00
|
||||
5 3.2170000 0.455429E+00
|
||||
6 1.2290000 0.268563E+00
|
||||
7 0.2964000 0.188336E-01
|
||||
P 7
|
||||
1 315.9000000 -0.858302E-03
|
||||
2 74.4200000 -0.630328E-02
|
||||
3 23.4800000 -0.288255E-01
|
||||
4 8.4880000 -0.694560E-01
|
||||
5 3.2170000 -0.119493E+00
|
||||
6 1.2290000 -0.199581E-01
|
||||
7 0.2964000 0.510268E+00
|
||||
P 1
|
||||
1 0.0876800 1.0000000
|
||||
P 1
|
||||
1 1.9980000 1.0000000
|
||||
P 1
|
||||
1 0.0250000 1.0000000
|
||||
D 1
|
||||
1 0.2750000 1.0000000
|
||||
D 1
|
||||
1 5.8060000 1.0000000
|
||||
D 1
|
||||
1 0.0823000 1.0000000
|
||||
|
||||
PHOSPHORUS
|
||||
S 11
|
||||
1 94840.0000000 0.255509E-03
|
||||
2 14220.0000000 0.198193E-02
|
||||
3 3236.0000000 0.102760E-01
|
||||
4 917.1000000 0.414823E-01
|
||||
5 299.5000000 0.131984E+00
|
||||
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|
||||
7 42.1800000 0.420647E+00
|
||||
8 17.2800000 0.222878E+00
|
||||
9 4.8580000 0.164035E-01
|
||||
10 1.8180000 -0.254255E-02
|
||||
11 0.3372000 0.748050E-03
|
||||
S 11
|
||||
1 94840.0000000 -0.696939E-04
|
||||
2 14220.0000000 -0.535266E-03
|
||||
3 3236.0000000 -0.283709E-02
|
||||
4 917.1000000 -0.113983E-01
|
||||
5 299.5000000 -0.392929E-01
|
||||
6 108.1000000 -0.996364E-01
|
||||
7 42.1800000 -0.197983E+00
|
||||
8 17.2800000 -0.114860E+00
|
||||
9 4.8580000 0.518595E+00
|
||||
10 1.8180000 0.601847E+00
|
||||
11 0.3372000 0.368612E-01
|
||||
S 11
|
||||
1 94840.0000000 0.191199E-04
|
||||
2 14220.0000000 0.147223E-03
|
||||
3 3236.0000000 0.777912E-03
|
||||
4 917.1000000 0.314546E-02
|
||||
5 299.5000000 0.108200E-01
|
||||
6 108.1000000 0.279957E-01
|
||||
7 42.1800000 0.563978E-01
|
||||
8 17.2800000 0.358190E-01
|
||||
9 4.8580000 -0.193387E+00
|
||||
10 1.8180000 -0.372097E+00
|
||||
11 0.3372000 0.624246E+00
|
||||
S 1
|
||||
1 0.1232000 1.0000000
|
||||
S 1
|
||||
1 5.9770000 1.0000000
|
||||
S 1
|
||||
1 0.0417000 1.0000000
|
||||
P 7
|
||||
1 370.5000000 0.395005E-02
|
||||
2 87.3300000 0.302492E-01
|
||||
3 27.5900000 0.129554E+00
|
||||
4 10.0000000 0.327594E+00
|
||||
5 3.8250000 0.456992E+00
|
||||
6 1.4940000 0.253086E+00
|
||||
7 0.3921000 0.168798E-01
|
||||
P 7
|
||||
1 370.5000000 -0.959832E-03
|
||||
2 87.3300000 -0.711177E-02
|
||||
3 27.5900000 -0.327122E-01
|
||||
4 10.0000000 -0.795784E-01
|
||||
5 3.8250000 -0.135016E+00
|
||||
6 1.4940000 -0.910585E-02
|
||||
7 0.3921000 0.537802E+00
|
||||
P 1
|
||||
1 0.1186000 1.0000000
|
||||
P 1
|
||||
1 2.5240000 1.0000000
|
||||
P 1
|
||||
1 0.0343000 1.0000000
|
||||
D 1
|
||||
1 0.3730000 1.0000000
|
||||
D 1
|
||||
1 7.0200000 1.0000000
|
||||
D 1
|
||||
1 0.1130000 1.0000000
|
||||
|
||||
SULFUR
|
||||
S 11
|
||||
1 110800.0000000 0.247635E-03
|
||||
2 16610.0000000 0.192026E-02
|
||||
3 3781.0000000 0.996192E-02
|
||||
4 1071.0000000 0.402975E-01
|
||||
5 349.8000000 0.128604E+00
|
||||
6 126.3000000 0.303480E+00
|
||||
7 49.2600000 0.421432E+00
|
||||
8 20.1600000 0.230781E+00
|
||||
9 5.7200000 0.178971E-01
|
||||
10 2.1820000 -0.297516E-02
|
||||
11 0.4327000 0.849522E-03
|
||||
S 11
|
||||
1 110800.0000000 -0.687039E-04
|
||||
2 16610.0000000 -0.527681E-03
|
||||
3 3781.0000000 -0.279671E-02
|
||||
4 1071.0000000 -0.112651E-01
|
||||
5 349.8000000 -0.388834E-01
|
||||
6 126.3000000 -0.995025E-01
|
||||
7 49.2600000 -0.199740E+00
|
||||
8 20.1600000 -0.123360E+00
|
||||
9 5.7200000 0.513194E+00
|
||||
10 2.1820000 0.607120E+00
|
||||
11 0.4327000 0.396753E-01
|
||||
S 11
|
||||
1 110800.0000000 0.199077E-04
|
||||
2 16610.0000000 0.153483E-03
|
||||
3 3781.0000000 0.809503E-03
|
||||
4 1071.0000000 0.328974E-02
|
||||
5 349.8000000 0.112967E-01
|
||||
6 126.3000000 0.296385E-01
|
||||
7 49.2600000 0.599851E-01
|
||||
8 20.1600000 0.413248E-01
|
||||
9 5.7200000 -0.207474E+00
|
||||
10 2.1820000 -0.392889E+00
|
||||
11 0.4327000 0.632840E+00
|
||||
S 1
|
||||
1 0.1570000 1.0000000
|
||||
S 1
|
||||
1 7.0830000 1.0000000
|
||||
S 1
|
||||
1 0.0507000 1.0000000
|
||||
P 7
|
||||
1 399.7000000 0.447541E-02
|
||||
2 94.1900000 0.341708E-01
|
||||
3 29.7500000 0.144250E+00
|
||||
4 10.7700000 0.353928E+00
|
||||
5 4.1190000 0.459085E+00
|
||||
6 1.6250000 0.206383E+00
|
||||
7 0.4726000 0.102141E-01
|
||||
P 7
|
||||
1 399.7000000 -0.116251E-02
|
||||
2 94.1900000 -0.865664E-02
|
||||
3 29.7500000 -0.390886E-01
|
||||
4 10.7700000 -0.934625E-01
|
||||
5 4.1190000 -0.147994E+00
|
||||
6 1.6250000 0.301904E-01
|
||||
7 0.4726000 0.561573E+00
|
||||
P 1
|
||||
1 0.1407000 1.0000000
|
||||
P 1
|
||||
1 3.0890000 1.0000000
|
||||
P 1
|
||||
1 0.0399000 1.0000000
|
||||
D 1
|
||||
1 0.4790000 1.0000000
|
||||
D 1
|
||||
1 8.3630000 1.0000000
|
||||
D 1
|
||||
1 0.1520000 1.0000000
|
||||
|
||||
CHLORINE
|
||||
S 11
|
||||
1 127900.0000000 0.241153E-03
|
||||
2 19170.0000000 0.187095E-02
|
||||
3 4363.0000000 0.970827E-02
|
||||
4 1236.0000000 0.393153E-01
|
||||
5 403.6000000 0.125932E+00
|
||||
6 145.7000000 0.299341E+00
|
||||
7 56.8100000 0.421886E+00
|
||||
8 23.2300000 0.237201E+00
|
||||
9 6.6440000 0.191531E-01
|
||||
10 2.5750000 -0.334792E-02
|
||||
11 0.5371000 0.929883E-03
|
||||
S 11
|
||||
1 127900.0000000 -0.678922E-04
|
||||
2 19170.0000000 -0.521836E-03
|
||||
3 4363.0000000 -0.276513E-02
|
||||
4 1236.0000000 -0.111537E-01
|
||||
5 403.6000000 -0.385919E-01
|
||||
6 145.7000000 -0.994848E-01
|
||||
7 56.8100000 -0.201392E+00
|
||||
8 23.2300000 -0.130313E+00
|
||||
9 6.6440000 0.509443E+00
|
||||
10 2.5750000 0.610725E+00
|
||||
11 0.5371000 0.421549E-01
|
||||
S 11
|
||||
1 127900.0000000 0.204986E-04
|
||||
2 19170.0000000 0.158298E-03
|
||||
3 4363.0000000 0.833639E-03
|
||||
4 1236.0000000 0.339880E-02
|
||||
5 403.6000000 0.116738E-01
|
||||
6 145.7000000 0.309622E-01
|
||||
7 56.8100000 0.629533E-01
|
||||
8 23.2300000 0.460257E-01
|
||||
9 6.6440000 -0.219312E+00
|
||||
10 2.5750000 -0.408773E+00
|
||||
11 0.5371000 0.638465E+00
|
||||
S 1
|
||||
1 0.1938000 1.0000000
|
||||
S 1
|
||||
1 8.2730000 1.0000000
|
||||
S 1
|
||||
1 0.0608000 1.0000000
|
||||
P 7
|
||||
1 417.6000000 0.525982E-02
|
||||
2 98.3300000 0.398332E-01
|
||||
3 31.0400000 0.164655E+00
|
||||
4 11.1900000 0.387322E+00
|
||||
5 4.2490000 0.457072E+00
|
||||
6 1.6240000 0.151636E+00
|
||||
7 0.5322000 0.181615E-02
|
||||
P 7
|
||||
1 417.6000000 -0.143570E-02
|
||||
2 98.3300000 -0.107796E-01
|
||||
3 31.0400000 -0.470075E-01
|
||||
4 11.1900000 -0.111030E+00
|
||||
5 4.2490000 -0.153275E+00
|
||||
6 1.6240000 0.894609E-01
|
||||
7 0.5322000 0.579444E+00
|
||||
P 1
|
||||
1 0.1620000 1.0000000
|
||||
P 1
|
||||
1 3.6970000 1.0000000
|
||||
P 1
|
||||
1 0.0466000 1.0000000
|
||||
D 1
|
||||
1 0.6000000 1.0000000
|
||||
D 1
|
||||
1 9.8440000 1.0000000
|
||||
D 1
|
||||
1 0.1960000 1.0000000
|
||||
|
||||
ARGON
|
||||
S 11
|
||||
1 145700.0000000 0.236700E-03
|
||||
2 21840.0000000 0.183523E-02
|
||||
3 4972.0000000 0.952860E-02
|
||||
4 1408.0000000 0.386283E-01
|
||||
5 459.7000000 0.124081E+00
|
||||
6 165.9000000 0.296471E+00
|
||||
7 64.6900000 0.422068E+00
|
||||
8 26.4400000 0.241711E+00
|
||||
9 7.6280000 0.200509E-01
|
||||
10 2.9960000 -0.361000E-02
|
||||
11 0.6504000 0.975607E-03
|
||||
S 11
|
||||
1 145700.0000000 -0.674910E-04
|
||||
2 21840.0000000 -0.518522E-03
|
||||
3 4972.0000000 -0.274825E-02
|
||||
4 1408.0000000 -0.111007E-01
|
||||
5 459.7000000 -0.384820E-01
|
||||
6 165.9000000 -0.997599E-01
|
||||
7 64.6900000 -0.203088E+00
|
||||
8 26.4400000 -0.135608E+00
|
||||
9 7.6280000 0.507195E+00
|
||||
10 2.9960000 0.612898E+00
|
||||
11 0.6504000 0.442968E-01
|
||||
S 11
|
||||
1 145700.0000000 0.210457E-04
|
||||
2 21840.0000000 0.162565E-03
|
||||
3 4972.0000000 0.855463E-03
|
||||
4 1408.0000000 0.349745E-02
|
||||
5 459.7000000 0.120156E-01
|
||||
6 165.9000000 0.321368E-01
|
||||
7 64.6900000 0.655279E-01
|
||||
8 26.4400000 0.499370E-01
|
||||
9 7.6280000 -0.229769E+00
|
||||
10 2.9960000 -0.421006E+00
|
||||
11 0.6504000 0.642331E+00
|
||||
S 1
|
||||
1 0.2337000 1.0000000
|
||||
S 1
|
||||
1 9.5480000 1.0000000
|
||||
S 1
|
||||
1 0.0709000 1.0000000
|
||||
P 7
|
||||
1 453.7000000 0.570555E-02
|
||||
2 106.8000000 0.430460E-01
|
||||
3 33.7300000 0.176591E+00
|
||||
4 12.1300000 0.406863E+00
|
||||
5 4.5940000 0.452549E+00
|
||||
6 1.6780000 0.122801E+00
|
||||
7 0.5909000 -0.445996E-02
|
||||
P 7
|
||||
1 453.7000000 -0.160655E-02
|
||||
2 106.8000000 -0.121714E-01
|
||||
3 33.7300000 -0.520789E-01
|
||||
4 12.1300000 -0.123737E+00
|
||||
5 4.5940000 -0.151619E+00
|
||||
6 1.6780000 0.142425E+00
|
||||
7 0.5909000 0.584501E+00
|
||||
P 1
|
||||
1 0.1852000 1.0000000
|
||||
P 1
|
||||
1 4.3610000 1.0000000
|
||||
P 1
|
||||
1 0.0533000 1.0000000
|
||||
D 1
|
||||
1 0.7380000 1.0000000
|
||||
D 1
|
||||
1 11.4590000 1.0000000
|
||||
D 1
|
||||
1 0.2400000 1.0000000
|
||||
1596
data/basis/aug-cc-pcvqz
Normal file
1596
data/basis/aug-cc-pcvqz
Normal file
File diff suppressed because it is too large
Load Diff
1226
data/basis/aug-cc-pcvtz
Normal file
1226
data/basis/aug-cc-pcvtz
Normal file
File diff suppressed because it is too large
Load Diff
7067
data/basis/aug-cc-pv5z
Normal file
7067
data/basis/aug-cc-pv5z
Normal file
File diff suppressed because it is too large
Load Diff
1517
data/basis/aug-cc-pv6z
Normal file
1517
data/basis/aug-cc-pv6z
Normal file
File diff suppressed because it is too large
Load Diff
3487
data/basis/aug-cc-pvdz
Normal file
3487
data/basis/aug-cc-pvdz
Normal file
File diff suppressed because it is too large
Load Diff
5687
data/basis/aug-cc-pvqz
Normal file
5687
data/basis/aug-cc-pvqz
Normal file
File diff suppressed because it is too large
Load Diff
4423
data/basis/aug-cc-pvtz
Normal file
4423
data/basis/aug-cc-pvtz
Normal file
File diff suppressed because it is too large
Load Diff
1616
data/basis/cc-pcv5z
Normal file
1616
data/basis/cc-pcv5z
Normal file
File diff suppressed because it is too large
Load Diff
785
data/basis/cc-pcv6z
Normal file
785
data/basis/cc-pcv6z
Normal file
|
|
@ -0,0 +1,785 @@
|
|||
ALUMINUM
|
||||
S 11
|
||||
1 3652000.0000000 0.0000019
|
||||
2 546800.0000000 0.0000145
|
||||
3 124500.0000000 0.0000762
|
||||
4 35440.0000000 0.0003158
|
||||
5 11840.0000000 0.0010974
|
||||
6 4434.0000000 0.0033697
|
||||
7 1812.0000000 0.0093222
|
||||
8 791.5000000 0.0237992
|
||||
9 361.0000000 0.0568191
|
||||
10 169.5000000 0.1224680
|
||||
11 81.6800000 0.2238970
|
||||
S 11
|
||||
1 3652000.0000000 -0.0000005
|
||||
2 546800.0000000 -0.0000038
|
||||
3 124500.0000000 -0.0000198
|
||||
4 35440.0000000 -0.0000821
|
||||
5 11840.0000000 -0.0002858
|
||||
6 4434.0000000 -0.0008785
|
||||
7 1812.0000000 -0.0024482
|
||||
8 791.5000000 -0.0063100
|
||||
9 361.0000000 -0.0154854
|
||||
10 169.5000000 -0.0349589
|
||||
11 81.6800000 -0.0707729
|
||||
S 1
|
||||
1 40.2800000 1.0000000
|
||||
S 1
|
||||
1 20.2500000 1.0000000
|
||||
S 1
|
||||
1 10.2300000 1.0000000
|
||||
S 1
|
||||
1 4.8020000 1.0000000
|
||||
S 1
|
||||
1 2.3390000 1.0000000
|
||||
S 1
|
||||
1 1.1630000 1.0000000
|
||||
S 1
|
||||
1 0.5882000 1.0000000
|
||||
S 1
|
||||
1 0.2311000 1.0000000
|
||||
S 1
|
||||
1 0.1027000 1.0000000
|
||||
S 1
|
||||
1 0.0452100 1.0000000
|
||||
P 4
|
||||
1 2884.0000000 0.0000638
|
||||
2 683.2000000 0.0005631
|
||||
3 222.0000000 0.0031691
|
||||
4 84.8200000 0.0132401
|
||||
P 1
|
||||
1 35.8100000 1.0000000
|
||||
P 1
|
||||
1 16.2200000 1.0000000
|
||||
P 1
|
||||
1 7.7020000 1.0000000
|
||||
P 1
|
||||
1 3.7410000 1.0000000
|
||||
P 1
|
||||
1 1.8310000 1.0000000
|
||||
P 1
|
||||
1 0.8878000 1.0000000
|
||||
P 1
|
||||
1 0.3989000 1.0000000
|
||||
P 1
|
||||
1 0.1718000 1.0000000
|
||||
P 1
|
||||
1 0.0729800 1.0000000
|
||||
P 1
|
||||
1 0.0306900 1.0000000
|
||||
D 1
|
||||
1 2.2143000 1.0000000
|
||||
D 1
|
||||
1 0.9449000 1.0000000
|
||||
D 1
|
||||
1 0.4032000 1.0000000
|
||||
D 1
|
||||
1 0.1721000 1.0000000
|
||||
D 1
|
||||
1 0.0734300 1.0000000
|
||||
D 1
|
||||
1 45.6727000 1.0000000
|
||||
D 1
|
||||
1 25.6388000 1.0000000
|
||||
D 1
|
||||
1 14.3925000 1.0000000
|
||||
D 1
|
||||
1 8.0794000 1.0000000
|
||||
D 1
|
||||
1 4.5354000 1.0000000
|
||||
F 1
|
||||
1 0.8756000 1.0000000
|
||||
F 1
|
||||
1 0.4472000 1.0000000
|
||||
F 1
|
||||
1 0.2284000 1.0000000
|
||||
F 1
|
||||
1 0.1167000 1.0000000
|
||||
F 1
|
||||
1 25.3530000 1.0000000
|
||||
F 1
|
||||
1 12.3332000 1.0000000
|
||||
F 1
|
||||
1 5.9996000 1.0000000
|
||||
F 1
|
||||
1 2.9185000 1.0000000
|
||||
G 1
|
||||
1 0.6952000 1.0000000
|
||||
G 1
|
||||
1 0.3771000 1.0000000
|
||||
G 1
|
||||
1 0.2046000 1.0000000
|
||||
G 1
|
||||
1 17.2911000 1.0000000
|
||||
G 1
|
||||
1 7.8399000 1.0000000
|
||||
G 1
|
||||
1 3.5547000 1.0000000
|
||||
H 1
|
||||
1 0.6560000 1.0000000
|
||||
H 1
|
||||
1 0.3300000 1.0000000
|
||||
H 1
|
||||
1 14.1238000 1.0000000
|
||||
H 1
|
||||
1 5.8461000 1.0000000
|
||||
I 1
|
||||
1 0.5302000 1.0000000
|
||||
I 1
|
||||
1 10.0337000 1.0000000
|
||||
|
||||
SILICON
|
||||
S 11
|
||||
1 4465000.0000000 0.0000017
|
||||
2 668500.0000000 0.0000136
|
||||
3 152200.0000000 0.0000714
|
||||
4 43300.0000000 0.0002973
|
||||
5 14410.0000000 0.0010383
|
||||
6 5394.0000000 0.0031747
|
||||
7 2212.0000000 0.0087324
|
||||
8 968.1000000 0.0223830
|
||||
9 441.2000000 0.0537273
|
||||
10 207.1000000 0.1166490
|
||||
11 99.8000000 0.2159780
|
||||
S 11
|
||||
1 4465000.0000000 -0.0000005
|
||||
2 668500.0000000 -0.0000036
|
||||
3 152200.0000000 -0.0000190
|
||||
4 43300.0000000 -0.0000791
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||||
1 5.8820000 1.0000000
|
||||
S 1
|
||||
1 2.9390000 1.0000000
|
||||
S 1
|
||||
1 1.4050000 1.0000000
|
||||
S 1
|
||||
1 0.6963000 1.0000000
|
||||
S 1
|
||||
1 0.3188000 1.0000000
|
||||
S 1
|
||||
1 0.1410000 1.0000000
|
||||
P 4
|
||||
1 7050.0000000 0.0000502
|
||||
2 1669.0000000 0.0004454
|
||||
3 542.1000000 0.0025480
|
||||
4 207.1000000 0.0110155
|
||||
P 1
|
||||
1 87.5200000 1.0000000
|
||||
P 1
|
||||
1 39.6100000 1.0000000
|
||||
P 1
|
||||
1 18.7800000 1.0000000
|
||||
P 1
|
||||
1 9.1300000 1.0000000
|
||||
P 1
|
||||
1 4.5160000 1.0000000
|
||||
P 1
|
||||
1 2.2450000 1.0000000
|
||||
P 1
|
||||
1 1.0650000 1.0000000
|
||||
P 1
|
||||
1 0.4885000 1.0000000
|
||||
P 1
|
||||
1 0.2166000 1.0000000
|
||||
P 1
|
||||
1 0.0925500 1.0000000
|
||||
D 1
|
||||
1 7.6327000 1.0000000
|
||||
D 1
|
||||
1 3.2876000 1.0000000
|
||||
D 1
|
||||
1 1.4160000 1.0000000
|
||||
D 1
|
||||
1 0.6099000 1.0000000
|
||||
D 1
|
||||
1 0.2627000 1.0000000
|
||||
D 1
|
||||
1 110.4290000 1.0000000
|
||||
D 1
|
||||
1 62.1231000 1.0000000
|
||||
D 1
|
||||
1 34.9483000 1.0000000
|
||||
D 1
|
||||
1 19.6606000 1.0000000
|
||||
D 1
|
||||
1 11.0604000 1.0000000
|
||||
F 1
|
||||
1 3.0582000 1.0000000
|
||||
F 1
|
||||
1 1.5292000 1.0000000
|
||||
F 1
|
||||
1 0.7647000 1.0000000
|
||||
F 1
|
||||
1 0.3824000 1.0000000
|
||||
F 1
|
||||
1 61.3518000 1.0000000
|
||||
F 1
|
||||
1 31.1445000 1.0000000
|
||||
F 1
|
||||
1 15.8101000 1.0000000
|
||||
F 1
|
||||
1 8.0258000 1.0000000
|
||||
G 1
|
||||
1 1.8450000 1.0000000
|
||||
G 1
|
||||
1 0.9657000 1.0000000
|
||||
G 1
|
||||
1 0.5055000 1.0000000
|
||||
G 1
|
||||
1 37.7753000 1.0000000
|
||||
G 1
|
||||
1 16.6961000 1.0000000
|
||||
G 1
|
||||
1 7.3794000 1.0000000
|
||||
H 1
|
||||
1 1.8743000 1.0000000
|
||||
H 1
|
||||
1 0.8871000 1.0000000
|
||||
H 1
|
||||
1 33.4560000 1.0000000
|
||||
H 1
|
||||
1 14.2454000 1.0000000
|
||||
I 1
|
||||
1 1.5066000 1.0000000
|
||||
I 1
|
||||
1 24.5369000 1.0000000
|
||||
907
data/basis/cc-pcvdz
Normal file
907
data/basis/cc-pcvdz
Normal file
|
|
@ -0,0 +1,907 @@
|
|||
LITHIUM
|
||||
S 8
|
||||
1 1469.0000000 0.0007660
|
||||
2 220.5000000 0.0058920
|
||||
3 50.2600000 0.0296710
|
||||
4 14.2400000 0.1091800
|
||||
5 4.5810000 0.2827890
|
||||
6 1.5800000 0.4531230
|
||||
7 0.5640000 0.2747740
|
||||
8 0.0734500 0.0097510
|
||||
S 8
|
||||
1 1469.0000000 -0.0001200
|
||||
2 220.5000000 -0.0009230
|
||||
3 50.2600000 -0.0046890
|
||||
4 14.2400000 -0.0176820
|
||||
5 4.5810000 -0.0489020
|
||||
6 1.5800000 -0.0960090
|
||||
7 0.5640000 -0.1363800
|
||||
8 0.0734500 0.5751020
|
||||
S 1
|
||||
1 0.0280500 1.0000000
|
||||
S 1
|
||||
1 0.9060000 1.0000000
|
||||
P 3
|
||||
1 1.5340000 0.0227840
|
||||
2 0.2749000 0.1391070
|
||||
3 0.0736200 0.5003750
|
||||
P 1
|
||||
1 0.0240300 1.0000000
|
||||
P 1
|
||||
1 3.2420000 1.0000000
|
||||
D 1
|
||||
1 0.1239000 1.0000000
|
||||
|
||||
BERYLLIUM
|
||||
S 8
|
||||
1 2940.0000000 0.0006800
|
||||
2 441.2000000 0.0052360
|
||||
3 100.5000000 0.0266060
|
||||
4 28.4300000 0.0999930
|
||||
5 9.1690000 0.2697020
|
||||
6 3.1960000 0.4514690
|
||||
7 1.1590000 0.2950740
|
||||
8 0.1811000 0.0125870
|
||||
S 8
|
||||
1 2940.0000000 -0.0001230
|
||||
2 441.2000000 -0.0009660
|
||||
3 100.5000000 -0.0048310
|
||||
4 28.4300000 -0.0193140
|
||||
5 9.1690000 -0.0532800
|
||||
6 3.1960000 -0.1207230
|
||||
7 1.1590000 -0.1334350
|
||||
8 0.1811000 0.5307670
|
||||
S 1
|
||||
1 0.0589000 1.0000000
|
||||
S 1
|
||||
1 1.8600000 1.0000000
|
||||
P 3
|
||||
1 3.6190000 0.0291110
|
||||
2 0.7110000 0.1693650
|
||||
3 0.1951000 0.5134580
|
||||
P 1
|
||||
1 0.0601800 1.0000000
|
||||
P 1
|
||||
1 6.1630000 1.0000000
|
||||
D 1
|
||||
1 0.2380000 1.0000000
|
||||
|
||||
BORON
|
||||
S 8
|
||||
1 4570.0000000 0.0006960
|
||||
2 685.9000000 0.0053530
|
||||
3 156.5000000 0.0271340
|
||||
4 44.4700000 0.1013800
|
||||
5 14.4800000 0.2720550
|
||||
6 5.1310000 0.4484030
|
||||
7 1.8980000 0.2901230
|
||||
8 0.3329000 0.0143220
|
||||
S 8
|
||||
1 4570.0000000 -0.0001390
|
||||
2 685.9000000 -0.0010970
|
||||
3 156.5000000 -0.0054440
|
||||
4 44.4700000 -0.0219160
|
||||
5 14.4800000 -0.0597510
|
||||
6 5.1310000 -0.1387320
|
||||
7 1.8980000 -0.1314820
|
||||
8 0.3329000 0.5395260
|
||||
S 1
|
||||
1 0.1043000 1.0000000
|
||||
S 1
|
||||
1 3.0660000 1.0000000
|
||||
P 3
|
||||
1 6.0010000 0.0354810
|
||||
2 1.2410000 0.1980720
|
||||
3 0.3364000 0.5052300
|
||||
P 1
|
||||
1 0.0953800 1.0000000
|
||||
P 1
|
||||
1 9.9400000 1.0000000
|
||||
D 1
|
||||
1 0.3430000 1.0000000
|
||||
|
||||
CARBON
|
||||
S 8
|
||||
1 6665.0000000 0.0006920
|
||||
2 1000.0000000 0.0053290
|
||||
3 228.0000000 0.0270770
|
||||
4 64.7100000 0.1017180
|
||||
5 21.0600000 0.2747400
|
||||
6 7.4950000 0.4485640
|
||||
7 2.7970000 0.2850740
|
||||
8 0.5215000 0.0152040
|
||||
S 8
|
||||
1 6665.0000000 -0.0001460
|
||||
2 1000.0000000 -0.0011540
|
||||
3 228.0000000 -0.0057250
|
||||
4 64.7100000 -0.0233120
|
||||
5 21.0600000 -0.0639550
|
||||
6 7.4950000 -0.1499810
|
||||
7 2.7970000 -0.1272620
|
||||
8 0.5215000 0.5445290
|
||||
S 1
|
||||
1 0.1596000 1.0000000
|
||||
S 1
|
||||
1 4.5300000 1.0000000
|
||||
P 3
|
||||
1 9.4390000 0.0381090
|
||||
2 2.0020000 0.2094800
|
||||
3 0.5456000 0.5085570
|
||||
P 1
|
||||
1 0.1517000 1.0000000
|
||||
P 1
|
||||
1 14.5570000 1.0000000
|
||||
D 1
|
||||
1 0.5500000 1.0000000
|
||||
|
||||
NITROGEN
|
||||
S 8
|
||||
1 9046.0000000 0.0007000
|
||||
2 1357.0000000 0.0053890
|
||||
3 309.3000000 0.0274060
|
||||
4 87.7300000 0.1032070
|
||||
5 28.5600000 0.2787230
|
||||
6 10.2100000 0.4485400
|
||||
7 3.8380000 0.2782380
|
||||
8 0.7466000 0.0154400
|
||||
S 8
|
||||
1 9046.0000000 -0.0001530
|
||||
2 1357.0000000 -0.0012080
|
||||
3 309.3000000 -0.0059920
|
||||
4 87.7300000 -0.0245440
|
||||
5 28.5600000 -0.0674590
|
||||
6 10.2100000 -0.1580780
|
||||
7 3.8380000 -0.1218310
|
||||
8 0.7466000 0.5490030
|
||||
S 1
|
||||
1 0.2248000 1.0000000
|
||||
S 1
|
||||
1 6.2330000 1.0000000
|
||||
P 3
|
||||
1 13.5500000 0.0399190
|
||||
2 2.9170000 0.2171690
|
||||
3 0.7973000 0.5103190
|
||||
P 1
|
||||
1 0.2185000 1.0000000
|
||||
P 1
|
||||
1 19.9770000 1.0000000
|
||||
D 1
|
||||
1 0.8170000 1.0000000
|
||||
|
||||
OXYGEN
|
||||
S 8
|
||||
1 11720.0000000 0.0007100
|
||||
2 1759.0000000 0.0054700
|
||||
3 400.8000000 0.0278370
|
||||
4 113.7000000 0.1048000
|
||||
5 37.0300000 0.2830620
|
||||
6 13.2700000 0.4487190
|
||||
7 5.0250000 0.2709520
|
||||
8 1.0130000 0.0154580
|
||||
S 8
|
||||
1 11720.0000000 -0.0001600
|
||||
2 1759.0000000 -0.0012630
|
||||
3 400.8000000 -0.0062670
|
||||
4 113.7000000 -0.0257160
|
||||
5 37.0300000 -0.0709240
|
||||
6 13.2700000 -0.1654110
|
||||
7 5.0250000 -0.1169550
|
||||
8 1.0130000 0.5573680
|
||||
S 1
|
||||
1 0.3023000 1.0000000
|
||||
S 1
|
||||
1 8.2150000 1.0000000
|
||||
P 3
|
||||
1 17.7000000 0.0430180
|
||||
2 3.8540000 0.2289130
|
||||
3 1.0460000 0.5087280
|
||||
P 1
|
||||
1 0.2753000 1.0000000
|
||||
P 1
|
||||
1 26.0560000 1.0000000
|
||||
D 1
|
||||
1 1.1850000 1.0000000
|
||||
|
||||
FLUORINE
|
||||
S 8
|
||||
1 14710.0000000 0.0007210
|
||||
2 2207.0000000 0.0055530
|
||||
3 502.8000000 0.0282670
|
||||
4 142.6000000 0.1064440
|
||||
5 46.4700000 0.2868140
|
||||
6 16.7000000 0.4486410
|
||||
7 6.3560000 0.2647610
|
||||
8 1.3160000 0.0153330
|
||||
S 8
|
||||
1 14710.0000000 -0.0001650
|
||||
2 2207.0000000 -0.0013080
|
||||
3 502.8000000 -0.0064950
|
||||
4 142.6000000 -0.0266910
|
||||
5 46.4700000 -0.0736900
|
||||
6 16.7000000 -0.1707760
|
||||
7 6.3560000 -0.1123270
|
||||
8 1.3160000 0.5628140
|
||||
S 1
|
||||
1 0.3897000 1.0000000
|
||||
S 1
|
||||
1 10.4260000 1.0000000
|
||||
P 3
|
||||
1 22.6700000 0.0448780
|
||||
2 4.9770000 0.2357180
|
||||
3 1.3470000 0.5085210
|
||||
P 1
|
||||
1 0.3471000 1.0000000
|
||||
P 1
|
||||
1 32.8300000 1.0000000
|
||||
D 1
|
||||
1 1.6400000 1.0000000
|
||||
|
||||
NEON
|
||||
S 8
|
||||
1 17880.0000000 0.0007380
|
||||
2 2683.0000000 0.0056770
|
||||
3 611.5000000 0.0288830
|
||||
4 173.5000000 0.1085400
|
||||
5 56.6400000 0.2909070
|
||||
6 20.4200000 0.4483240
|
||||
7 7.8100000 0.2580260
|
||||
8 1.6530000 0.0150630
|
||||
S 8
|
||||
1 17880.0000000 -0.0001720
|
||||
2 2683.0000000 -0.0013570
|
||||
3 611.5000000 -0.0067370
|
||||
4 173.5000000 -0.0276630
|
||||
5 56.6400000 -0.0762080
|
||||
6 20.4200000 -0.1752270
|
||||
7 7.8100000 -0.1070380
|
||||
8 1.6530000 0.5670500
|
||||
S 1
|
||||
1 0.4869000 1.0000000
|
||||
S 1
|
||||
1 12.8540000 1.0000000
|
||||
P 3
|
||||
1 28.3900000 0.0460870
|
||||
2 6.2700000 0.2401810
|
||||
3 1.6950000 0.5087440
|
||||
P 1
|
||||
1 0.4317000 1.0000000
|
||||
P 1
|
||||
1 40.1840000 1.0000000
|
||||
D 1
|
||||
1 2.2020000 1.0000000
|
||||
|
||||
SODIUM
|
||||
S 11
|
||||
1 31700.0000000 0.458878E-03
|
||||
2 4755.0000000 0.355070E-02
|
||||
3 1082.0000000 0.182618E-01
|
||||
4 306.4000000 0.716650E-01
|
||||
5 99.5300000 0.212346E+00
|
||||
6 35.4200000 0.416203E+00
|
||||
7 13.3000000 0.373020E+00
|
||||
8 4.3920000 0.625054E-01
|
||||
9 1.6760000 -0.624532E-02
|
||||
10 0.5889000 0.243374E-02
|
||||
11 0.0564000 -0.442381E-03
|
||||
S 11
|
||||
1 31700.0000000 -0.112162E-03
|
||||
2 4755.0000000 -0.868512E-03
|
||||
3 1082.0000000 -0.451330E-02
|
||||
4 306.4000000 -0.181436E-01
|
||||
5 99.5300000 -0.580799E-01
|
||||
6 35.4200000 -0.137653E+00
|
||||
7 13.3000000 -0.193908E+00
|
||||
8 4.3920000 0.858009E-01
|
||||
9 1.6760000 0.604419E+00
|
||||
10 0.5889000 0.441719E+00
|
||||
11 0.0564000 0.130547E-01
|
||||
S 11
|
||||
1 31700.0000000 0.170160E-04
|
||||
2 4755.0000000 0.130693E-03
|
||||
3 1082.0000000 0.687784E-03
|
||||
4 306.4000000 0.272359E-02
|
||||
5 99.5300000 0.895529E-02
|
||||
6 35.4200000 0.207832E-01
|
||||
7 13.3000000 0.319380E-01
|
||||
8 4.3920000 -0.191368E-01
|
||||
9 1.6760000 -0.102595E+00
|
||||
10 0.5889000 -0.198945E+00
|
||||
11 0.0564000 0.655952E+00
|
||||
S 1
|
||||
1 0.0230700 1.0000000
|
||||
S 1
|
||||
1 0.7040000 1.0000000
|
||||
P 7
|
||||
1 138.1000000 0.579641E-02
|
||||
2 32.2400000 0.415756E-01
|
||||
3 9.9850000 0.162873E+00
|
||||
4 3.4840000 0.359401E+00
|
||||
5 1.2310000 0.449988E+00
|
||||
6 0.4177000 0.227507E+00
|
||||
7 0.0651300 0.808247E-02
|
||||
P 7
|
||||
1 138.1000000 -0.581531E-03
|
||||
2 32.2400000 -0.407306E-02
|
||||
3 9.9850000 -0.167937E-01
|
||||
4 3.4840000 -0.353268E-01
|
||||
5 1.2310000 -0.521971E-01
|
||||
6 0.4177000 -0.168359E-01
|
||||
7 0.0651300 0.434613E+00
|
||||
P 1
|
||||
1 0.0205300 1.0000000
|
||||
P 1
|
||||
1 0.7610000 1.0000000
|
||||
D 1
|
||||
1 0.0973000 1.0000000
|
||||
D 1
|
||||
1 2.9490000 1.0000000
|
||||
|
||||
MAGNESIUM
|
||||
S 11
|
||||
1 47390.0000000 0.346023E-03
|
||||
2 7108.0000000 0.268077E-02
|
||||
3 1618.0000000 0.138367E-01
|
||||
4 458.4000000 0.551767E-01
|
||||
5 149.3000000 0.169660E+00
|
||||
6 53.5900000 0.364703E+00
|
||||
7 20.7000000 0.406856E+00
|
||||
8 8.3840000 0.135089E+00
|
||||
9 2.5420000 0.490884E-02
|
||||
10 0.8787000 0.286460E-03
|
||||
11 0.1077000 0.264590E-04
|
||||
S 11
|
||||
1 47390.0000000 -0.877839E-04
|
||||
2 7108.0000000 -0.674725E-03
|
||||
3 1618.0000000 -0.355603E-02
|
||||
4 458.4000000 -0.142154E-01
|
||||
5 149.3000000 -0.476748E-01
|
||||
6 53.5900000 -0.114892E+00
|
||||
7 20.7000000 -0.200676E+00
|
||||
8 8.3840000 -0.341224E-01
|
||||
9 2.5420000 0.570454E+00
|
||||
10 0.8787000 0.542309E+00
|
||||
11 0.1077000 0.218128E-01
|
||||
S 11
|
||||
1 47390.0000000 0.169628E-04
|
||||
2 7108.0000000 0.129865E-03
|
||||
3 1618.0000000 0.688831E-03
|
||||
4 458.4000000 0.273533E-02
|
||||
5 149.3000000 0.931224E-02
|
||||
6 53.5900000 0.223265E-01
|
||||
7 20.7000000 0.411195E-01
|
||||
8 8.3840000 0.545642E-02
|
||||
9 2.5420000 -0.134012E+00
|
||||
10 0.8787000 -0.256176E+00
|
||||
11 0.1077000 0.605856E+00
|
||||
S 1
|
||||
1 0.0399900 1.0000000
|
||||
S 1
|
||||
1 3.4220000 1.0000000
|
||||
P 7
|
||||
1 179.9000000 0.538161E-02
|
||||
2 42.1400000 0.392418E-01
|
||||
3 13.1300000 0.157445E+00
|
||||
4 4.6280000 0.358535E+00
|
||||
5 1.6700000 0.457226E+00
|
||||
6 0.5857000 0.215918E+00
|
||||
7 0.1311000 0.664948E-02
|
||||
P 7
|
||||
1 179.9000000 -0.865948E-03
|
||||
2 42.1400000 -0.615978E-02
|
||||
3 13.1300000 -0.261519E-01
|
||||
4 4.6280000 -0.570647E-01
|
||||
5 1.6700000 -0.873906E-01
|
||||
6 0.5857000 -0.122990E-01
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||||
7 0.1311000 0.502085E+00
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P 1
|
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1 0.0411200 1.0000000
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P 1
|
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1 8.2790000 1.0000000
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D 1
|
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1 0.1870000 1.0000000
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D 1
|
||||
1 3.7040000 1.0000000
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||||
|
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ALUMINUM
|
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S 11
|
||||
1 64150.0000000 0.290250E-03
|
||||
2 9617.0000000 0.225064E-02
|
||||
3 2189.0000000 0.116459E-01
|
||||
4 620.5000000 0.467377E-01
|
||||
5 202.7000000 0.146299E+00
|
||||
6 73.1500000 0.330283E+00
|
||||
7 28.5500000 0.415861E+00
|
||||
8 11.7700000 0.189253E+00
|
||||
9 3.3000000 0.115889E-01
|
||||
10 1.1730000 -0.128385E-02
|
||||
11 0.1752000 0.425883E-03
|
||||
S 11
|
||||
1 64150.0000000 -0.758048E-04
|
||||
2 9617.0000000 -0.581791E-03
|
||||
3 2189.0000000 -0.308113E-02
|
||||
4 620.5000000 -0.123112E-01
|
||||
5 202.7000000 -0.419781E-01
|
||||
6 73.1500000 -0.103371E+00
|
||||
7 28.5500000 -0.196308E+00
|
||||
8 11.7700000 -0.830002E-01
|
||||
9 3.3000000 0.541040E+00
|
||||
10 1.1730000 0.578796E+00
|
||||
11 0.1752000 0.288147E-01
|
||||
S 11
|
||||
1 64150.0000000 0.175078E-04
|
||||
2 9617.0000000 0.134208E-03
|
||||
3 2189.0000000 0.712442E-03
|
||||
4 620.5000000 0.284330E-02
|
||||
5 202.7000000 0.976842E-02
|
||||
6 73.1500000 0.241850E-01
|
||||
7 28.5500000 0.474993E-01
|
||||
8 11.7700000 0.203621E-01
|
||||
9 3.3000000 -0.158788E+00
|
||||
10 1.1730000 -0.311694E+00
|
||||
11 0.1752000 0.620147E+00
|
||||
S 1
|
||||
1 0.0647300 1.0000000
|
||||
S 1
|
||||
1 4.0300000 1.0000000
|
||||
P 7
|
||||
1 258.8000000 0.406847E-02
|
||||
2 60.8900000 0.306815E-01
|
||||
3 19.1400000 0.129149E+00
|
||||
4 6.8810000 0.320831E+00
|
||||
5 2.5740000 0.453815E+00
|
||||
6 0.9572000 0.275066E+00
|
||||
7 0.2099000 0.190807E-01
|
||||
P 7
|
||||
1 258.8000000 -0.748053E-03
|
||||
2 60.8900000 -0.545796E-02
|
||||
3 19.1400000 -0.245371E-01
|
||||
4 6.8810000 -0.582138E-01
|
||||
5 2.5740000 -0.983756E-01
|
||||
6 0.9572000 -0.260064E-01
|
||||
7 0.2099000 0.464020E+00
|
||||
P 1
|
||||
1 0.0598600 1.0000000
|
||||
P 1
|
||||
1 1.5290000 1.0000000
|
||||
D 1
|
||||
1 0.1890000 1.0000000
|
||||
D 1
|
||||
1 4.7250000 1.0000000
|
||||
|
||||
SILICON
|
||||
S 11
|
||||
1 78860.0000000 0.270443E-03
|
||||
2 11820.0000000 0.209717E-02
|
||||
3 2692.0000000 0.108506E-01
|
||||
4 763.4000000 0.436754E-01
|
||||
5 249.6000000 0.137653E+00
|
||||
6 90.2800000 0.316644E+00
|
||||
7 35.2900000 0.418581E+00
|
||||
8 14.5100000 0.210212E+00
|
||||
9 4.0530000 0.144952E-01
|
||||
10 1.4820000 -0.203590E-02
|
||||
11 0.2517000 0.624186E-03
|
||||
S 11
|
||||
1 78860.0000000 -0.723177E-04
|
||||
2 11820.0000000 -0.555116E-03
|
||||
3 2692.0000000 -0.293805E-02
|
||||
4 763.4000000 -0.117687E-01
|
||||
5 249.6000000 -0.402907E-01
|
||||
6 90.2800000 -0.100609E+00
|
||||
7 35.2900000 -0.196528E+00
|
||||
8 14.5100000 -0.102382E+00
|
||||
9 4.0530000 0.527190E+00
|
||||
10 1.4820000 0.593251E+00
|
||||
11 0.2517000 0.332652E-01
|
||||
S 11
|
||||
1 78860.0000000 0.185113E-04
|
||||
2 11820.0000000 0.142236E-03
|
||||
3 2692.0000000 0.752185E-03
|
||||
4 763.4000000 0.302279E-02
|
||||
5 249.6000000 0.103677E-01
|
||||
6 90.2800000 0.262563E-01
|
||||
7 35.2900000 0.523989E-01
|
||||
8 14.5100000 0.290959E-01
|
||||
9 4.0530000 -0.178003E+00
|
||||
10 1.4820000 -0.346874E+00
|
||||
11 0.2517000 0.623020E+00
|
||||
S 1
|
||||
1 0.0924300 1.0000000
|
||||
S 1
|
||||
1 4.9590000 1.0000000
|
||||
P 7
|
||||
1 315.9000000 0.392656E-02
|
||||
2 74.4200000 0.298811E-01
|
||||
3 23.4800000 0.127212E+00
|
||||
4 8.4880000 0.320943E+00
|
||||
5 3.2170000 0.455429E+00
|
||||
6 1.2290000 0.268563E+00
|
||||
7 0.2964000 0.188336E-01
|
||||
P 7
|
||||
1 315.9000000 -0.858302E-03
|
||||
2 74.4200000 -0.630328E-02
|
||||
3 23.4800000 -0.288255E-01
|
||||
4 8.4880000 -0.694560E-01
|
||||
5 3.2170000 -0.119493E+00
|
||||
6 1.2290000 -0.199581E-01
|
||||
7 0.2964000 0.510268E+00
|
||||
P 1
|
||||
1 0.0876800 1.0000000
|
||||
P 1
|
||||
1 1.9980000 1.0000000
|
||||
D 1
|
||||
1 0.2750000 1.0000000
|
||||
D 1
|
||||
1 5.8060000 1.0000000
|
||||
|
||||
PHOSPHORUS
|
||||
S 11
|
||||
1 94840.0000000 0.255509E-03
|
||||
2 14220.0000000 0.198193E-02
|
||||
3 3236.0000000 0.102760E-01
|
||||
4 917.1000000 0.414823E-01
|
||||
5 299.5000000 0.131984E+00
|
||||
6 108.1000000 0.308662E+00
|
||||
7 42.1800000 0.420647E+00
|
||||
8 17.2800000 0.222878E+00
|
||||
9 4.8580000 0.164035E-01
|
||||
10 1.8180000 -0.254255E-02
|
||||
11 0.3372000 0.748050E-03
|
||||
S 11
|
||||
1 94840.0000000 -0.696939E-04
|
||||
2 14220.0000000 -0.535266E-03
|
||||
3 3236.0000000 -0.283709E-02
|
||||
4 917.1000000 -0.113983E-01
|
||||
5 299.5000000 -0.392929E-01
|
||||
6 108.1000000 -0.996364E-01
|
||||
7 42.1800000 -0.197983E+00
|
||||
8 17.2800000 -0.114860E+00
|
||||
9 4.8580000 0.518595E+00
|
||||
10 1.8180000 0.601847E+00
|
||||
11 0.3372000 0.368612E-01
|
||||
S 11
|
||||
1 94840.0000000 0.191199E-04
|
||||
2 14220.0000000 0.147223E-03
|
||||
3 3236.0000000 0.777912E-03
|
||||
4 917.1000000 0.314546E-02
|
||||
5 299.5000000 0.108200E-01
|
||||
6 108.1000000 0.279957E-01
|
||||
7 42.1800000 0.563978E-01
|
||||
8 17.2800000 0.358190E-01
|
||||
9 4.8580000 -0.193387E+00
|
||||
10 1.8180000 -0.372097E+00
|
||||
11 0.3372000 0.624246E+00
|
||||
S 1
|
||||
1 0.1232000 1.0000000
|
||||
S 1
|
||||
1 5.9770000 1.0000000
|
||||
P 7
|
||||
1 370.5000000 0.395005E-02
|
||||
2 87.3300000 0.302492E-01
|
||||
3 27.5900000 0.129554E+00
|
||||
4 10.0000000 0.327594E+00
|
||||
5 3.8250000 0.456992E+00
|
||||
6 1.4940000 0.253086E+00
|
||||
7 0.3921000 0.168798E-01
|
||||
P 7
|
||||
1 370.5000000 -0.959832E-03
|
||||
2 87.3300000 -0.711177E-02
|
||||
3 27.5900000 -0.327122E-01
|
||||
4 10.0000000 -0.795784E-01
|
||||
5 3.8250000 -0.135016E+00
|
||||
6 1.4940000 -0.910585E-02
|
||||
7 0.3921000 0.537802E+00
|
||||
P 1
|
||||
1 0.1186000 1.0000000
|
||||
P 1
|
||||
1 2.5240000 1.0000000
|
||||
D 1
|
||||
1 0.3730000 1.0000000
|
||||
D 1
|
||||
1 7.0200000 1.0000000
|
||||
|
||||
SULFUR
|
||||
S 11
|
||||
1 110800.0000000 0.247635E-03
|
||||
2 16610.0000000 0.192026E-02
|
||||
3 3781.0000000 0.996192E-02
|
||||
4 1071.0000000 0.402975E-01
|
||||
5 349.8000000 0.128604E+00
|
||||
6 126.3000000 0.303480E+00
|
||||
7 49.2600000 0.421432E+00
|
||||
8 20.1600000 0.230781E+00
|
||||
9 5.7200000 0.178971E-01
|
||||
10 2.1820000 -0.297516E-02
|
||||
11 0.4327000 0.849522E-03
|
||||
S 11
|
||||
1 110800.0000000 -0.687039E-04
|
||||
2 16610.0000000 -0.527681E-03
|
||||
3 3781.0000000 -0.279671E-02
|
||||
4 1071.0000000 -0.112651E-01
|
||||
5 349.8000000 -0.388834E-01
|
||||
6 126.3000000 -0.995025E-01
|
||||
7 49.2600000 -0.199740E+00
|
||||
8 20.1600000 -0.123360E+00
|
||||
9 5.7200000 0.513194E+00
|
||||
10 2.1820000 0.607120E+00
|
||||
11 0.4327000 0.396753E-01
|
||||
S 11
|
||||
1 110800.0000000 0.199077E-04
|
||||
2 16610.0000000 0.153483E-03
|
||||
3 3781.0000000 0.809503E-03
|
||||
4 1071.0000000 0.328974E-02
|
||||
5 349.8000000 0.112967E-01
|
||||
6 126.3000000 0.296385E-01
|
||||
7 49.2600000 0.599851E-01
|
||||
8 20.1600000 0.413248E-01
|
||||
9 5.7200000 -0.207474E+00
|
||||
10 2.1820000 -0.392889E+00
|
||||
11 0.4327000 0.632840E+00
|
||||
S 1
|
||||
1 0.1570000 1.0000000
|
||||
S 1
|
||||
1 7.0830000 1.0000000
|
||||
P 7
|
||||
1 399.7000000 0.447541E-02
|
||||
2 94.1900000 0.341708E-01
|
||||
3 29.7500000 0.144250E+00
|
||||
4 10.7700000 0.353928E+00
|
||||
5 4.1190000 0.459085E+00
|
||||
6 1.6250000 0.206383E+00
|
||||
7 0.4726000 0.102141E-01
|
||||
P 7
|
||||
1 399.7000000 -0.116251E-02
|
||||
2 94.1900000 -0.865664E-02
|
||||
3 29.7500000 -0.390886E-01
|
||||
4 10.7700000 -0.934625E-01
|
||||
5 4.1190000 -0.147994E+00
|
||||
6 1.6250000 0.301904E-01
|
||||
7 0.4726000 0.561573E+00
|
||||
P 1
|
||||
1 0.1407000 1.0000000
|
||||
P 1
|
||||
1 3.0890000 1.0000000
|
||||
D 1
|
||||
1 0.4790000 1.0000000
|
||||
D 1
|
||||
1 8.3630000 1.0000000
|
||||
|
||||
CHLORINE
|
||||
S 11
|
||||
1 127900.0000000 0.241153E-03
|
||||
2 19170.0000000 0.187095E-02
|
||||
3 4363.0000000 0.970827E-02
|
||||
4 1236.0000000 0.393153E-01
|
||||
5 403.6000000 0.125932E+00
|
||||
6 145.7000000 0.299341E+00
|
||||
7 56.8100000 0.421886E+00
|
||||
8 23.2300000 0.237201E+00
|
||||
9 6.6440000 0.191531E-01
|
||||
10 2.5750000 -0.334792E-02
|
||||
11 0.5371000 0.929883E-03
|
||||
S 11
|
||||
1 127900.0000000 -0.678922E-04
|
||||
2 19170.0000000 -0.521836E-03
|
||||
3 4363.0000000 -0.276513E-02
|
||||
4 1236.0000000 -0.111537E-01
|
||||
5 403.6000000 -0.385919E-01
|
||||
6 145.7000000 -0.994848E-01
|
||||
7 56.8100000 -0.201392E+00
|
||||
8 23.2300000 -0.130313E+00
|
||||
9 6.6440000 0.509443E+00
|
||||
10 2.5750000 0.610725E+00
|
||||
11 0.5371000 0.421549E-01
|
||||
S 11
|
||||
1 127900.0000000 0.204986E-04
|
||||
2 19170.0000000 0.158298E-03
|
||||
3 4363.0000000 0.833639E-03
|
||||
4 1236.0000000 0.339880E-02
|
||||
5 403.6000000 0.116738E-01
|
||||
6 145.7000000 0.309622E-01
|
||||
7 56.8100000 0.629533E-01
|
||||
8 23.2300000 0.460257E-01
|
||||
9 6.6440000 -0.219312E+00
|
||||
10 2.5750000 -0.408773E+00
|
||||
11 0.5371000 0.638465E+00
|
||||
S 1
|
||||
1 0.1938000 1.0000000
|
||||
S 1
|
||||
1 8.2730000 1.0000000
|
||||
P 7
|
||||
1 417.6000000 0.525982E-02
|
||||
2 98.3300000 0.398332E-01
|
||||
3 31.0400000 0.164655E+00
|
||||
4 11.1900000 0.387322E+00
|
||||
5 4.2490000 0.457072E+00
|
||||
6 1.6240000 0.151636E+00
|
||||
7 0.5322000 0.181615E-02
|
||||
P 7
|
||||
1 417.6000000 -0.143570E-02
|
||||
2 98.3300000 -0.107796E-01
|
||||
3 31.0400000 -0.470075E-01
|
||||
4 11.1900000 -0.111030E+00
|
||||
5 4.2490000 -0.153275E+00
|
||||
6 1.6240000 0.894609E-01
|
||||
7 0.5322000 0.579444E+00
|
||||
P 1
|
||||
1 0.1620000 1.0000000
|
||||
P 1
|
||||
1 3.6970000 1.0000000
|
||||
D 1
|
||||
1 0.6000000 1.0000000
|
||||
D 1
|
||||
1 9.8440000 1.0000000
|
||||
|
||||
ARGON
|
||||
S 11
|
||||
1 145700.0000000 0.236700E-03
|
||||
2 21840.0000000 0.183523E-02
|
||||
3 4972.0000000 0.952860E-02
|
||||
4 1408.0000000 0.386283E-01
|
||||
5 459.7000000 0.124081E+00
|
||||
6 165.9000000 0.296471E+00
|
||||
7 64.6900000 0.422068E+00
|
||||
8 26.4400000 0.241711E+00
|
||||
9 7.6280000 0.200509E-01
|
||||
10 2.9960000 -0.361000E-02
|
||||
11 0.6504000 0.975607E-03
|
||||
S 11
|
||||
1 145700.0000000 -0.674910E-04
|
||||
2 21840.0000000 -0.518522E-03
|
||||
3 4972.0000000 -0.274825E-02
|
||||
4 1408.0000000 -0.111007E-01
|
||||
5 459.7000000 -0.384820E-01
|
||||
6 165.9000000 -0.997599E-01
|
||||
7 64.6900000 -0.203088E+00
|
||||
8 26.4400000 -0.135608E+00
|
||||
9 7.6280000 0.507195E+00
|
||||
10 2.9960000 0.612898E+00
|
||||
11 0.6504000 0.442968E-01
|
||||
S 11
|
||||
1 145700.0000000 0.210457E-04
|
||||
2 21840.0000000 0.162565E-03
|
||||
3 4972.0000000 0.855463E-03
|
||||
4 1408.0000000 0.349745E-02
|
||||
5 459.7000000 0.120156E-01
|
||||
6 165.9000000 0.321368E-01
|
||||
7 64.6900000 0.655279E-01
|
||||
8 26.4400000 0.499370E-01
|
||||
9 7.6280000 -0.229769E+00
|
||||
10 2.9960000 -0.421006E+00
|
||||
11 0.6504000 0.642331E+00
|
||||
S 1
|
||||
1 0.2337000 1.0000000
|
||||
S 1
|
||||
1 9.5480000 1.0000000
|
||||
P 7
|
||||
1 453.7000000 0.570555E-02
|
||||
2 106.8000000 0.430460E-01
|
||||
3 33.7300000 0.176591E+00
|
||||
4 12.1300000 0.406863E+00
|
||||
5 4.5940000 0.452549E+00
|
||||
6 1.6780000 0.122801E+00
|
||||
7 0.5909000 -0.445996E-02
|
||||
P 7
|
||||
1 453.7000000 -0.160655E-02
|
||||
2 106.8000000 -0.121714E-01
|
||||
3 33.7300000 -0.520789E-01
|
||||
4 12.1300000 -0.123737E+00
|
||||
5 4.5940000 -0.151619E+00
|
||||
6 1.6780000 0.142425E+00
|
||||
7 0.5909000 0.584501E+00
|
||||
P 1
|
||||
1 0.1852000 1.0000000
|
||||
P 1
|
||||
1 4.3610000 1.0000000
|
||||
D 1
|
||||
1 0.7380000 1.0000000
|
||||
D 1
|
||||
1 11.4590000 1.0000000
|
||||
|
||||
CALCIUM
|
||||
S 13
|
||||
1 190000.7000000 0.00022145
|
||||
2 28481.4600000 0.00171830
|
||||
3 6482.7010000 0.00892348
|
||||
4 1835.8910000 0.03630183
|
||||
5 598.7243000 0.11762223
|
||||
6 215.8841000 0.28604352
|
||||
7 84.0124200 0.42260708
|
||||
8 34.2248800 0.25774366
|
||||
9 10.0249700 0.02391893
|
||||
10 4.0559200 -0.00495218
|
||||
11 1.0202610 0.00171779
|
||||
12 0.4268650 -0.00089209
|
||||
13 0.0633470 0.00024510
|
||||
S 13
|
||||
1 190000.7000000 -0.00006453
|
||||
2 28481.4600000 -0.00049662
|
||||
3 6482.7010000 -0.00262826
|
||||
4 1835.8910000 -0.01066845
|
||||
5 598.7243000 -0.03713509
|
||||
6 215.8841000 -0.09804284
|
||||
7 84.0124200 -0.20342692
|
||||
8 34.2248800 -0.15244655
|
||||
9 10.0249700 0.48279406
|
||||
10 4.0559200 0.62923839
|
||||
11 1.0202610 0.06164842
|
||||
12 0.4268650 -0.01479971
|
||||
13 0.0633470 0.00361089
|
||||
S 13
|
||||
1 190000.7000000 0.00002223
|
||||
2 28481.4600000 0.00017170
|
||||
3 6482.7010000 0.00090452
|
||||
4 1835.8910000 0.00370343
|
||||
5 598.7243000 0.01283750
|
||||
6 215.8841000 0.03475459
|
||||
7 84.0124200 0.07303491
|
||||
8 34.2248800 0.06100083
|
||||
9 10.0249700 -0.24292928
|
||||
10 4.0559200 -0.48708500
|
||||
11 1.0202610 0.56502804
|
||||
12 0.4268650 0.65574386
|
||||
13 0.0633470 0.02672894
|
||||
S 13
|
||||
1 190000.7000000 0.00000531
|
||||
2 28481.4600000 0.00004111
|
||||
3 6482.7010000 0.00021568
|
||||
4 1835.8910000 0.00088827
|
||||
5 598.7243000 0.00305813
|
||||
6 215.8841000 0.00837608
|
||||
7 84.0124200 0.01741056
|
||||
8 34.2248800 0.01515453
|
||||
9 10.0249700 -0.06207919
|
||||
10 4.0559200 -0.12611803
|
||||
11 1.0202610 0.17360694
|
||||
12 0.4268650 0.37822943
|
||||
13 0.0633470 -0.65964698
|
||||
S 1
|
||||
1 0.0263010 1.0000000
|
||||
S 1
|
||||
1 1.1143000 1.0000000
|
||||
P 10
|
||||
1 1072.0430000 0.00198166
|
||||
2 253.8439000 0.01612944
|
||||
3 81.3162600 0.07657851
|
||||
4 30.2418300 0.23269594
|
||||
5 12.1011000 0.42445210
|
||||
6 5.0225540 0.37326402
|
||||
7 1.9092200 0.07868530
|
||||
8 0.7713040 -0.00599927
|
||||
9 0.3005700 0.00264257
|
||||
10 0.0766490 -0.00085694
|
||||
P 10
|
||||
1 1072.0430000 -0.00064891
|
||||
2 253.8439000 -0.00527907
|
||||
3 81.3162600 -0.02581131
|
||||
4 30.2418300 -0.08062892
|
||||
5 12.1011000 -0.15846552
|
||||
6 5.0225540 -0.12816816
|
||||
7 1.9092200 0.25610103
|
||||
8 0.7713040 0.58724068
|
||||
9 0.3005700 0.30372561
|
||||
10 0.0766490 0.01416451
|
||||
P 10
|
||||
1 1072.0430000 0.00013595
|
||||
2 253.8439000 0.00109420
|
||||
3 81.3162600 0.00542680
|
||||
4 30.2418300 0.01674718
|
||||
5 12.1011000 0.03389863
|
||||
6 5.0225540 0.02531183
|
||||
7 1.9092200 -0.05895713
|
||||
8 0.7713040 -0.15876120
|
||||
9 0.3005700 -0.08554523
|
||||
10 0.0766490 0.54464665
|
||||
P 1
|
||||
1 0.0277720 1.0000000
|
||||
P 1
|
||||
1 1.5101000 1.0000000
|
||||
D 4
|
||||
1 10.3182000 0.03284900
|
||||
2 2.5924200 0.14819200
|
||||
3 0.7617000 0.31092100
|
||||
4 0.2083800 0.45219500
|
||||
D 1
|
||||
1 0.0537000 1.0000000
|
||||
D 1
|
||||
1 1.3743000 1.0000000
|
||||
1613
data/basis/cc-pcvqz
Normal file
1613
data/basis/cc-pcvqz
Normal file
File diff suppressed because it is too large
Load Diff
1248
data/basis/cc-pcvtz
Normal file
1248
data/basis/cc-pcvtz
Normal file
File diff suppressed because it is too large
Load Diff
7214
data/basis/cc-pv5z
Normal file
7214
data/basis/cc-pv5z
Normal file
File diff suppressed because it is too large
Load Diff
1325
data/basis/cc-pv6z
Normal file
1325
data/basis/cc-pv6z
Normal file
File diff suppressed because it is too large
Load Diff
3369
data/basis/cc-pvdz
Normal file
3369
data/basis/cc-pvdz
Normal file
File diff suppressed because it is too large
Load Diff
5484
data/basis/cc-pvqz
Normal file
5484
data/basis/cc-pvqz
Normal file
File diff suppressed because it is too large
Load Diff
4271
data/basis/cc-pvtz
Normal file
4271
data/basis/cc-pvtz
Normal file
File diff suppressed because it is too large
Load Diff
1019
data/basis/v5z-bfd
Normal file
1019
data/basis/v5z-bfd
Normal file
File diff suppressed because it is too large
Load Diff
588
data/basis/vdz-ano-bfd
Normal file
588
data/basis/vdz-ano-bfd
Normal file
|
|
@ -0,0 +1,588 @@
|
|||
LITHIUM
|
||||
S 6
|
||||
1 1.865990 0.005887
|
||||
2 0.725995 -0.057751
|
||||
3 0.309251 -0.111789
|
||||
4 0.110313 0.361605
|
||||
5 0.048874 -0.241554
|
||||
6 0.021768 1.027902
|
||||
S 6
|
||||
1 1.865990 0.021568
|
||||
2 0.725995 -0.162539
|
||||
3 0.309251 0.000231
|
||||
4 0.110313 0.104303
|
||||
5 0.048874 2.112288
|
||||
6 0.021768 -1.974803
|
||||
S 1
|
||||
1 0.028050 1.000000
|
||||
P 3
|
||||
1 1.534000 0.022786
|
||||
2 0.274900 0.139102
|
||||
3 0.073620 0.500375
|
||||
|
||||
STRONTIUM
|
||||
S 9
|
||||
1 12.537926 0.056019
|
||||
2 9.644559 -0.319559
|
||||
3 7.418891 0.496897
|
||||
4 3.106116 -0.693521
|
||||
5 0.731407 0.559915
|
||||
6 0.421768 0.476488
|
||||
7 0.236198 0.239153
|
||||
8 0.057380 0.010270
|
||||
9 0.023248 0.000444
|
||||
S 9
|
||||
1 12.537926 -0.009645
|
||||
2 9.644559 0.074660
|
||||
3 7.418891 -0.133872
|
||||
4 3.106116 0.221481
|
||||
5 0.731407 -0.178482
|
||||
6 0.421768 -0.367483
|
||||
7 0.236198 -0.143888
|
||||
8 0.057380 0.819749
|
||||
9 0.023248 0.378443
|
||||
S 9
|
||||
1 12.537926 -0.016059
|
||||
2 9.644559 -0.036282
|
||||
3 7.418891 0.162875
|
||||
4 3.106116 -0.403863
|
||||
5 0.731407 0.657318
|
||||
6 0.421768 0.725036
|
||||
7 0.236198 -0.864069
|
||||
8 0.057380 -1.614344
|
||||
9 0.023248 1.741258
|
||||
P 8
|
||||
1 8.031300 -0.027375
|
||||
2 6.169712 0.134451
|
||||
3 4.737447 -0.141446
|
||||
4 2.557380 -0.288234
|
||||
5 1.958905 0.251489
|
||||
6 0.755919 0.484837
|
||||
7 0.346062 0.478923
|
||||
8 0.144393 0.116113
|
||||
P 8
|
||||
1 8.031300 -0.076563
|
||||
2 6.169712 0.260116
|
||||
3 4.737447 -0.361526
|
||||
4 2.557380 1.223168
|
||||
5 1.958905 -1.150741
|
||||
6 0.755919 -0.648497
|
||||
7 0.346062 0.005398
|
||||
8 0.144393 1.027073
|
||||
P 8
|
||||
1 8.031300 0.054262
|
||||
2 6.169712 -0.233234
|
||||
3 4.737447 0.166259
|
||||
4 2.557380 1.433437
|
||||
5 1.958905 -1.749155
|
||||
6 0.755919 -1.304300
|
||||
7 0.346062 2.787813
|
||||
8 0.144393 -1.637281
|
||||
D 7
|
||||
1 2.597486 -0.123249
|
||||
2 2.259068 0.131478
|
||||
3 0.851914 0.183936
|
||||
4 0.374411 0.259131
|
||||
5 0.151068 0.324639
|
||||
6 0.058848 0.377687
|
||||
7 0.022210 0.198546
|
||||
D 7
|
||||
1 2.597486 -0.393968
|
||||
2 2.259068 0.421141
|
||||
3 0.851914 0.667093
|
||||
4 0.374411 0.283968
|
||||
5 0.151068 -0.248146
|
||||
6 0.058848 -0.332207
|
||||
7 0.022210 -0.173660
|
||||
S 1
|
||||
1 0.018536 1.000000
|
||||
P 1
|
||||
1 0.206837 1.000000
|
||||
D 1
|
||||
1 0.434602 1.000000
|
||||
|
||||
MAGNESIUM
|
||||
S 6
|
||||
1 1.478260 0.044288
|
||||
2 0.730245 -0.302453
|
||||
3 0.310223 0.115083
|
||||
4 0.092031 0.665354
|
||||
5 0.043335 0.341308
|
||||
6 0.019667 0.055695
|
||||
S 6
|
||||
1 1.478260 0.125665
|
||||
2 0.730245 -0.856674
|
||||
3 0.310223 1.205157
|
||||
4 0.092031 1.223081
|
||||
5 0.043335 -1.734563
|
||||
6 0.019667 0.022266
|
||||
P 6
|
||||
1 1.152482 -0.033073
|
||||
2 0.480621 -0.143375
|
||||
3 0.284194 0.316043
|
||||
4 0.114904 0.557585
|
||||
5 0.060492 0.303614
|
||||
6 0.018183 0.021914
|
||||
S 1
|
||||
1 0.039990 1.000000
|
||||
|
||||
RUBIDIUM
|
||||
S 8
|
||||
1 9.767225 -0.072358
|
||||
2 7.513250 0.179488
|
||||
3 2.694294 -0.499645
|
||||
4 0.633389 0.414757
|
||||
5 0.409050 0.499081
|
||||
6 0.201657 0.319280
|
||||
7 0.034640 0.005694
|
||||
8 0.015189 -0.001424
|
||||
S 8
|
||||
1 9.767225 0.016043
|
||||
2 7.513250 -0.042332
|
||||
3 2.694294 0.132859
|
||||
4 0.633389 -0.129005
|
||||
5 0.409050 -0.204416
|
||||
6 0.201657 -0.199195
|
||||
7 0.034640 0.750685
|
||||
8 0.015189 0.388186
|
||||
S 8
|
||||
1 9.767225 -0.085889
|
||||
2 7.513250 0.238678
|
||||
3 2.694294 -0.867484
|
||||
4 0.633389 3.599294
|
||||
5 0.409050 -1.879202
|
||||
6 0.201657 -1.295026
|
||||
7 0.034640 0.244264
|
||||
8 0.015189 0.243444
|
||||
P 7
|
||||
1 6.343477 0.012668
|
||||
2 4.879598 0.010587
|
||||
3 3.131868 -0.146383
|
||||
4 1.246199 0.088865
|
||||
5 0.649813 0.443670
|
||||
6 0.292612 0.483346
|
||||
7 0.122257 0.137563
|
||||
P 7
|
||||
1 6.343477 0.028803
|
||||
2 4.879598 -0.145777
|
||||
3 3.131868 0.403476
|
||||
4 1.246199 -0.503892
|
||||
5 0.649813 -0.939167
|
||||
6 0.292612 0.709793
|
||||
7 0.122257 0.563643
|
||||
P 7
|
||||
1 6.343477 0.032476
|
||||
2 4.879598 0.039075
|
||||
3 3.131868 -0.486709
|
||||
4 1.246199 1.556776
|
||||
5 0.649813 -0.316928
|
||||
6 0.292612 -1.802466
|
||||
7 0.122257 1.538441
|
||||
D 6
|
||||
1 3.634479 -0.002835
|
||||
2 0.636322 0.095349
|
||||
3 0.192312 0.121831
|
||||
4 0.052088 0.294960
|
||||
5 0.016287 0.635141
|
||||
6 0.005344 0.190060
|
||||
D 6
|
||||
1 3.634479 -0.018264
|
||||
2 0.636322 0.870358
|
||||
3 0.192312 0.202742
|
||||
4 0.052088 -0.103526
|
||||
5 0.016287 -0.156987
|
||||
6 0.005344 -0.054265
|
||||
S 1
|
||||
1 0.398962 1.000000
|
||||
P 1
|
||||
1 0.248810 1.000000
|
||||
D 1
|
||||
1 0.376507 1.000000
|
||||
|
||||
HYDROGEN
|
||||
S 6
|
||||
1 6.359201 0.003784
|
||||
2 3.546637 0.022388
|
||||
3 1.493442 0.091414
|
||||
4 0.551948 0.149980
|
||||
5 0.207203 0.375784
|
||||
6 0.079234 -0.098638
|
||||
S 6
|
||||
1 6.359201 0.001940
|
||||
2 3.546637 -0.053797
|
||||
3 1.493442 -0.088952
|
||||
4 0.551948 -0.457785
|
||||
5 0.207203 -0.291335
|
||||
6 0.079234 -0.540688
|
||||
S 1
|
||||
1 0.122000 1.000000
|
||||
P 1
|
||||
1 0.727000 1.000000
|
||||
|
||||
BARIUM
|
||||
S 9
|
||||
1 7.668827 0.099903
|
||||
2 5.899098 -0.539014
|
||||
3 4.537768 0.789884
|
||||
4 1.939767 -0.919853
|
||||
5 0.485416 0.685412
|
||||
6 0.316438 0.352069
|
||||
7 0.191001 0.313113
|
||||
8 0.046602 0.012071
|
||||
9 0.019586 0.000195
|
||||
S 9
|
||||
1 7.668827 -0.020684
|
||||
2 5.899098 0.142186
|
||||
3 4.537768 -0.235880
|
||||
4 1.939767 0.325146
|
||||
5 0.485416 -0.241735
|
||||
6 0.316438 -0.361947
|
||||
7 0.191001 -0.195150
|
||||
8 0.046602 0.854162
|
||||
9 0.019586 0.372375
|
||||
S 9
|
||||
1 7.668827 -0.018216
|
||||
2 5.899098 -0.083670
|
||||
3 4.537768 0.274989
|
||||
4 1.939767 -0.559768
|
||||
5 0.485416 0.739773
|
||||
6 0.316438 1.068059
|
||||
7 0.191001 -1.183905
|
||||
8 0.046602 -1.686402
|
||||
9 0.019586 1.807458
|
||||
P 8
|
||||
1 5.748216 -0.007820
|
||||
2 4.359494 0.025098
|
||||
3 2.694811 0.130142
|
||||
4 2.054688 -0.371710
|
||||
5 1.325476 0.045562
|
||||
6 0.533933 0.512549
|
||||
7 0.252234 0.522043
|
||||
8 0.106579 0.115212
|
||||
P 8
|
||||
1 5.748216 -0.070208
|
||||
2 4.359494 0.228384
|
||||
3 2.694811 -1.018839
|
||||
4 2.054688 1.622011
|
||||
5 1.325476 -0.723284
|
||||
6 0.533933 -0.759934
|
||||
7 0.252234 -0.102172
|
||||
8 0.106579 1.116375
|
||||
P 8
|
||||
1 5.748216 -0.020008
|
||||
2 4.359494 0.102486
|
||||
3 2.694811 -1.184510
|
||||
4 2.054688 2.482766
|
||||
5 1.325476 -1.525193
|
||||
6 0.533933 -1.791667
|
||||
7 0.252234 3.163544
|
||||
8 0.106579 -1.697757
|
||||
D 7
|
||||
1 1.291237 -0.081526
|
||||
2 0.620118 0.242122
|
||||
3 0.245894 0.363230
|
||||
4 0.100378 0.363001
|
||||
5 0.043471 0.279462
|
||||
6 0.019366 0.080598
|
||||
7 0.005614 0.001495
|
||||
D 7
|
||||
1 1.291237 -0.226381
|
||||
2 0.620118 0.924147
|
||||
3 0.245894 0.238044
|
||||
4 0.100378 -0.428248
|
||||
5 0.043471 -0.294578
|
||||
6 0.019366 -0.098393
|
||||
7 0.005614 0.000523
|
||||
S 1
|
||||
1 0.044672 1.000000
|
||||
P 1
|
||||
1 0.148023 1.000000
|
||||
D 1
|
||||
1 0.280688 1.000000
|
||||
|
||||
CESIUM
|
||||
S 8
|
||||
1 8.550325 -0.029241
|
||||
2 5.842621 0.098301
|
||||
3 1.648331 -0.489131
|
||||
4 0.671392 -0.089889
|
||||
5 0.400830 0.851669
|
||||
6 0.172129 0.479902
|
||||
7 0.027883 0.010125
|
||||
8 0.012661 -0.003102
|
||||
S 8
|
||||
1 8.550325 0.007746
|
||||
2 5.842621 -0.027891
|
||||
3 1.648331 0.158615
|
||||
4 0.671392 0.012978
|
||||
5 0.400830 -0.331365
|
||||
6 0.172129 -0.288264
|
||||
7 0.027883 0.824514
|
||||
8 0.012661 0.326060
|
||||
S 8
|
||||
1 8.550325 -0.090949
|
||||
2 5.842621 0.250139
|
||||
3 1.648331 -1.343357
|
||||
4 0.671392 2.095624
|
||||
5 0.400830 0.865253
|
||||
6 0.172129 -2.085356
|
||||
7 0.027883 0.323332
|
||||
8 0.012661 0.213379
|
||||
P 7
|
||||
1 5.889092 -0.000325
|
||||
2 3.217760 0.082741
|
||||
3 2.244936 -0.211311
|
||||
4 0.872867 -0.117777
|
||||
5 0.570741 0.476090
|
||||
6 0.245890 0.583238
|
||||
7 0.102479 0.177461
|
||||
P 7
|
||||
1 5.889092 0.005847
|
||||
2 3.217760 -0.189345
|
||||
3 2.244936 0.461426
|
||||
4 0.872867 0.084312
|
||||
5 0.570741 -1.477717
|
||||
6 0.245890 0.496504
|
||||
7 0.102479 0.743335
|
||||
P 7
|
||||
1 5.889092 0.006016
|
||||
2 3.217760 -0.338322
|
||||
3 2.244936 0.938988
|
||||
4 0.872867 -1.750300
|
||||
5 0.570741 -0.125834
|
||||
6 0.245890 2.355014
|
||||
7 0.102479 -1.617844
|
||||
D 6
|
||||
1 2.495395 0.022198
|
||||
2 1.888219 -0.045568
|
||||
3 0.402947 0.182091
|
||||
4 0.060596 0.380572
|
||||
5 0.023404 0.370509
|
||||
6 0.009039 0.408565
|
||||
D 6
|
||||
1 2.495395 0.017088
|
||||
2 1.888219 -0.103040
|
||||
3 0.402947 0.996033
|
||||
4 0.060596 0.008025
|
||||
5 0.023404 -0.220790
|
||||
6 0.009039 -0.121410
|
||||
S 1
|
||||
1 0.070711 1.000000
|
||||
P 1
|
||||
1 0.172591 1.000000
|
||||
D 1
|
||||
1 0.227673 1.000000
|
||||
|
||||
CALCIUM
|
||||
S 8
|
||||
1 13.477361 -0.068812
|
||||
2 10.366318 0.195841
|
||||
3 4.451759 -0.499643
|
||||
4 1.034535 0.486822
|
||||
5 0.564680 0.488475
|
||||
6 0.301117 0.248699
|
||||
7 0.067769 0.012110
|
||||
8 0.026665 0.000284
|
||||
S 8
|
||||
1 13.477361 0.015699
|
||||
2 10.366318 -0.049635
|
||||
3 4.451759 0.145436
|
||||
4 1.034535 -0.147502
|
||||
5 0.564680 -0.288572
|
||||
6 0.301117 -0.173348
|
||||
7 0.067769 0.762592
|
||||
8 0.026665 0.417691
|
||||
S 8
|
||||
1 13.477361 -0.006948
|
||||
2 10.366318 0.056970
|
||||
3 4.451759 -0.266642
|
||||
4 1.034535 0.537766
|
||||
5 0.564680 0.557346
|
||||
6 0.301117 -0.600386
|
||||
7 0.067769 -1.666858
|
||||
8 0.026665 1.730097
|
||||
P 7
|
||||
1 7.675629 0.027362
|
||||
2 5.900655 -0.084484
|
||||
3 2.665766 -0.076649
|
||||
4 2.044642 0.276402
|
||||
5 0.918736 0.457956
|
||||
6 0.421800 0.386995
|
||||
7 0.176537 0.089635
|
||||
P 7
|
||||
1 7.675629 -0.006243
|
||||
2 5.900655 0.048318
|
||||
3 2.665766 0.507648
|
||||
4 2.044642 -1.036016
|
||||
5 0.918736 -0.312149
|
||||
6 0.421800 0.190137
|
||||
7 0.176537 0.856880
|
||||
P 7
|
||||
1 7.675629 -0.143357
|
||||
2 5.900655 0.357390
|
||||
3 2.665766 -0.230640
|
||||
4 2.044642 -0.669554
|
||||
5 0.918736 -0.480028
|
||||
6 0.421800 2.213388
|
||||
7 0.176537 -1.590456
|
||||
D 6
|
||||
1 5.262963 0.040805
|
||||
2 2.239047 0.180718
|
||||
3 0.848828 0.299968
|
||||
4 0.301758 0.306863
|
||||
5 0.100864 0.372598
|
||||
6 0.032751 0.268735
|
||||
D 6
|
||||
1 5.262963 0.038233
|
||||
2 2.239047 0.386451
|
||||
3 0.848828 0.541224
|
||||
4 0.301758 -0.149400
|
||||
5 0.100864 -0.398345
|
||||
6 0.032751 -0.278415
|
||||
S 1
|
||||
1 0.026301 1.000000
|
||||
P 1
|
||||
1 0.027772 1.000000
|
||||
D 1
|
||||
1 0.053700 1.000000
|
||||
|
||||
SODIUM
|
||||
S 6
|
||||
1 1.478260 0.016543
|
||||
2 0.730245 -0.070302
|
||||
3 0.310223 -0.112523
|
||||
4 0.092031 0.249490
|
||||
5 0.043335 -0.049536
|
||||
6 0.019667 0.919011
|
||||
S 6
|
||||
1 1.478260 0.047476
|
||||
2 0.730245 -0.203137
|
||||
3 0.310223 -0.054702
|
||||
4 0.092031 0.305867
|
||||
5 0.043335 1.913205
|
||||
6 0.019667 -1.942172
|
||||
P 6
|
||||
1 1.191176 0.008098
|
||||
2 0.688275 -0.046550
|
||||
3 0.158308 -0.009617
|
||||
4 0.094423 0.244709
|
||||
5 0.036269 0.617743
|
||||
6 0.014748 0.251068
|
||||
S 1
|
||||
1 0.023070 1.000000
|
||||
|
||||
BERYLLIUM
|
||||
S 6
|
||||
1 1.534946 0.031822
|
||||
2 1.126766 -0.284692
|
||||
3 0.791542 0.134293
|
||||
4 0.178640 0.447713
|
||||
5 0.073776 0.501301
|
||||
6 0.032780 0.143845
|
||||
S 6
|
||||
1 1.534946 0.371714
|
||||
2 1.126766 -1.460040
|
||||
3 0.791542 1.125926
|
||||
4 0.178640 1.598045
|
||||
5 0.073776 -1.306671
|
||||
6 0.032780 -0.328239
|
||||
P 3
|
||||
1 3.619000 0.029105
|
||||
2 0.711000 0.169466
|
||||
3 0.195100 0.512969
|
||||
S 1
|
||||
1 0.058900 1.000000
|
||||
|
||||
POTASSIUM
|
||||
S 8
|
||||
1 12.069048 -0.070763
|
||||
2 9.279420 0.193428
|
||||
3 3.843824 -0.493653
|
||||
4 0.980495 0.365802
|
||||
5 0.507987 0.597102
|
||||
6 0.235140 0.269210
|
||||
7 0.038580 0.004569
|
||||
8 0.016566 -0.001158
|
||||
S 8
|
||||
1 12.069048 0.013322
|
||||
2 9.279420 -0.039190
|
||||
3 3.843824 0.111796
|
||||
4 0.980495 -0.089775
|
||||
5 0.507987 -0.205832
|
||||
6 0.235140 -0.178814
|
||||
7 0.038580 0.722698
|
||||
8 0.016566 0.404078
|
||||
S 8
|
||||
1 12.069048 -0.070942
|
||||
2 9.279420 0.237264
|
||||
3 3.843824 -0.832982
|
||||
4 0.980495 2.382744
|
||||
5 0.507987 -0.673282
|
||||
6 0.235140 -1.321024
|
||||
7 0.038580 0.256722
|
||||
8 0.016566 0.200108
|
||||
P 7
|
||||
1 7.064005 0.026186
|
||||
2 5.416953 -0.071147
|
||||
3 2.711517 -0.143338
|
||||
4 2.078824 0.267792
|
||||
5 0.854092 0.438107
|
||||
6 0.374019 0.435410
|
||||
7 0.154283 0.129704
|
||||
P 7
|
||||
1 7.064005 -0.020278
|
||||
2 5.416953 0.058346
|
||||
3 2.711517 0.636570
|
||||
4 2.078824 -1.049953
|
||||
5 0.854092 -0.752403
|
||||
6 0.374019 0.731023
|
||||
7 0.154283 0.490763
|
||||
P 7
|
||||
1 7.064005 0.056535
|
||||
2 5.416953 -0.182992
|
||||
3 2.711517 -0.820658
|
||||
4 2.078824 2.129538
|
||||
5 0.854092 -0.701656
|
||||
6 0.374019 -1.213006
|
||||
7 0.154283 1.325680
|
||||
D 6
|
||||
1 2.800270 0.032813
|
||||
2 0.814743 0.081949
|
||||
3 0.214162 0.087435
|
||||
4 0.052469 0.259192
|
||||
5 0.016177 0.660947
|
||||
6 0.005297 0.221836
|
||||
D 6
|
||||
1 2.800270 0.280064
|
||||
2 0.814743 0.749156
|
||||
3 0.214162 0.132601
|
||||
4 0.052469 -0.071315
|
||||
5 0.016177 -0.117915
|
||||
6 0.005297 -0.046267
|
||||
S 1
|
||||
1 0.018206 1.000000
|
||||
P 1
|
||||
1 0.174519 1.000000
|
||||
D 1
|
||||
1 0.070000 1.000000
|
||||
|
||||
HELIUM
|
||||
S 6
|
||||
1 14.724593 0.035459
|
||||
2 5.876024 0.096816
|
||||
3 2.184104 0.214521
|
||||
4 0.859307 0.340033
|
||||
5 0.346900 0.349025
|
||||
6 0.140004 0.133138
|
||||
S 6
|
||||
1 14.724593 -0.057627
|
||||
2 5.876024 -0.205015
|
||||
3 2.184104 -0.625120
|
||||
4 0.859307 -0.249861
|
||||
5 0.346900 0.718294
|
||||
6 0.140004 0.368902
|
||||
S 1
|
||||
1 0.297600 1.000000
|
||||
P 1
|
||||
1 1.275000 1.000000
|
||||
|
||||
999
data/basis/vdz-bfd
Normal file
999
data/basis/vdz-bfd
Normal file
|
|
@ -0,0 +1,999 @@
|
|||
ARSENIC
|
||||
S 9
|
||||
1 0.079412 0.192043
|
||||
2 0.178687 0.611682
|
||||
3 0.402068 0.439261
|
||||
4 0.904702 -0.110280
|
||||
5 2.035691 -0.394179
|
||||
6 4.580555 0.145632
|
||||
7 10.306811 -0.021379
|
||||
8 23.191593 0.003205
|
||||
9 52.183937 -0.000469
|
||||
S 1
|
||||
1 0.051480 1.000000
|
||||
P 9
|
||||
1 0.050626 0.105058
|
||||
2 0.108692 0.361819
|
||||
3 0.233354 0.452107
|
||||
4 0.500995 0.231243
|
||||
5 1.075603 -0.009549
|
||||
6 2.309248 -0.121767
|
||||
7 4.957802 0.028648
|
||||
8 10.644071 -0.002941
|
||||
9 22.852115 0.000293
|
||||
P 1
|
||||
1 0.095623 1.000000
|
||||
D 1
|
||||
1 0.297652 1.000000
|
||||
|
||||
LITHIUM
|
||||
S 9
|
||||
1 0.010125 0.007841
|
||||
2 0.023437 0.258118
|
||||
3 0.054251 0.423307
|
||||
4 0.125581 0.167825
|
||||
5 0.290697 -0.068332
|
||||
6 0.672909 -0.119269
|
||||
7 1.557659 0.007736
|
||||
8 3.605689 0.003630
|
||||
9 8.346494 -0.000646
|
||||
S 1
|
||||
1 0.103721 1.000000
|
||||
P 9
|
||||
1 0.018300 -0.005906
|
||||
2 0.031699 -0.031422
|
||||
3 0.054908 -0.043628
|
||||
4 0.095111 -0.016781
|
||||
5 0.164751 -0.078594
|
||||
6 0.285379 0.015562
|
||||
7 0.494330 -0.030830
|
||||
8 0.856273 0.006185
|
||||
9 1.483225 -0.008621
|
||||
P 1
|
||||
1 0.070391 1.000000
|
||||
D 1
|
||||
1 0.110720 1.000000
|
||||
|
||||
GERMANIUM
|
||||
S 9
|
||||
1 0.066287 0.213230
|
||||
2 0.150128 0.605570
|
||||
3 0.340013 0.413442
|
||||
4 0.770064 -0.106356
|
||||
5 1.744049 -0.364579
|
||||
6 3.949940 0.127448
|
||||
7 8.945864 -0.017166
|
||||
8 20.260687 0.002454
|
||||
9 45.886614 -0.000355
|
||||
S 1
|
||||
1 0.043781 1.000000
|
||||
P 9
|
||||
1 0.036511 0.098680
|
||||
2 0.080524 0.372290
|
||||
3 0.177593 0.443836
|
||||
4 0.391677 0.232585
|
||||
5 0.863832 0.000058
|
||||
6 1.905157 -0.108282
|
||||
7 4.201772 0.021894
|
||||
8 9.266892 -0.001911
|
||||
9 20.437873 0.000181
|
||||
P 1
|
||||
1 0.074726 1.000000
|
||||
D 1
|
||||
1 0.234278 1.000000
|
||||
|
||||
POLONIUM
|
||||
S 9
|
||||
1 0.088283 0.231892
|
||||
2 0.178248 0.604604
|
||||
3 0.359891 0.486838
|
||||
4 0.726636 -0.020877
|
||||
5 1.467111 -0.915693
|
||||
6 2.962164 0.530287
|
||||
7 5.980742 -0.134624
|
||||
8 12.075388 0.024651
|
||||
9 24.380753 -0.003353
|
||||
S 1
|
||||
1 0.037768 1.000000
|
||||
P 9
|
||||
1 0.044924 0.081132
|
||||
2 0.089086 0.312154
|
||||
3 0.176659 0.485758
|
||||
4 0.350319 0.289954
|
||||
5 0.694690 -0.005099
|
||||
6 1.377585 -0.290284
|
||||
7 2.731780 0.120724
|
||||
8 5.417177 -0.021788
|
||||
9 10.742374 0.002411
|
||||
P 1
|
||||
1 0.062466 1.000000
|
||||
D 1
|
||||
1 0.180317 1.000000
|
||||
|
||||
TIN
|
||||
S 9
|
||||
1 0.059000 0.238882
|
||||
2 0.124327 0.598806
|
||||
3 0.261986 0.422531
|
||||
4 0.552065 -0.035727
|
||||
5 1.163330 -0.631790
|
||||
6 2.451407 0.294297
|
||||
7 5.165685 -0.057592
|
||||
8 10.885303 0.009333
|
||||
9 22.937872 -0.001298
|
||||
S 1
|
||||
1 0.031199 1.000000
|
||||
P 9
|
||||
1 0.030513 0.083958
|
||||
2 0.063306 0.340660
|
||||
3 0.131342 0.458257
|
||||
4 0.272497 0.257950
|
||||
5 0.565351 0.020922
|
||||
6 1.172938 -0.189121
|
||||
7 2.433504 0.054068
|
||||
8 5.048810 -0.007013
|
||||
9 10.474808 0.000749
|
||||
P 1
|
||||
1 0.058385 1.000000
|
||||
D 1
|
||||
1 0.170348 1.000000
|
||||
|
||||
NEON
|
||||
S 9
|
||||
1 0.205835 0.057514
|
||||
2 0.391384 0.215776
|
||||
3 0.744196 0.374799
|
||||
4 1.415048 0.326313
|
||||
5 2.690638 0.166383
|
||||
6 5.116103 -0.039149
|
||||
7 9.727994 -0.085909
|
||||
8 18.497256 0.006816
|
||||
9 35.171534 0.000206
|
||||
S 1
|
||||
1 0.455383 1.000000
|
||||
P 9
|
||||
1 0.121772 0.029943
|
||||
2 0.238248 0.114200
|
||||
3 0.466136 0.219618
|
||||
4 0.912002 0.268864
|
||||
5 1.784344 0.256932
|
||||
6 3.491095 0.191378
|
||||
7 6.830378 0.112176
|
||||
8 13.363732 0.063317
|
||||
9 26.146332 0.008057
|
||||
P 1
|
||||
1 0.472224 1.000000
|
||||
D 1
|
||||
1 2.371533 1.000000
|
||||
|
||||
BORON
|
||||
S 9
|
||||
1 0.040569 0.032031
|
||||
2 0.081044 0.243317
|
||||
3 0.161898 0.434636
|
||||
4 0.323418 0.329581
|
||||
5 0.646080 0.111875
|
||||
6 1.290648 -0.078699
|
||||
7 2.578276 -0.098781
|
||||
8 5.150520 0.016164
|
||||
9 10.288990 -0.000016
|
||||
S 1
|
||||
1 0.082513 1.000000
|
||||
P 9
|
||||
1 0.029207 0.019909
|
||||
2 0.058408 0.141775
|
||||
3 0.116803 0.294463
|
||||
4 0.233582 0.309028
|
||||
5 0.467115 0.236378
|
||||
6 0.934132 0.131317
|
||||
7 1.868068 0.066454
|
||||
8 3.735743 0.021248
|
||||
9 7.470701 0.002837
|
||||
P 1
|
||||
1 0.086803 1.000000
|
||||
D 1
|
||||
1 0.349879 1.000000
|
||||
|
||||
GALLIUM
|
||||
S 9
|
||||
1 0.054628 0.253171
|
||||
2 0.123743 0.598295
|
||||
3 0.280299 0.356909
|
||||
4 0.634926 -0.056544
|
||||
5 1.438218 -0.411266
|
||||
6 3.257814 0.156079
|
||||
7 7.379514 -0.025142
|
||||
8 16.715879 0.004089
|
||||
9 37.864367 -0.000622
|
||||
S 1
|
||||
1 0.031898 1.000000
|
||||
P 9
|
||||
1 0.029207 0.759400
|
||||
2 0.064420 -0.022059
|
||||
3 0.142086 0.368252
|
||||
4 0.313389 0.051142
|
||||
5 0.691221 0.036655
|
||||
6 1.524577 -0.078589
|
||||
7 3.362652 0.017781
|
||||
8 7.416764 -0.002498
|
||||
9 16.358632 0.000386
|
||||
P 1
|
||||
1 0.027155 1.000000
|
||||
D 1
|
||||
1 0.182311 1.000000
|
||||
|
||||
ALUMINUM
|
||||
S 9
|
||||
1 0.045518 0.206193
|
||||
2 0.100308 0.559887
|
||||
3 0.221051 0.407852
|
||||
4 0.487132 -0.041098
|
||||
5 1.073500 -0.238652
|
||||
6 2.365686 0.038132
|
||||
7 5.213294 -0.003935
|
||||
8 11.488606 0.000470
|
||||
9 25.317597 -0.000014
|
||||
S 1
|
||||
1 0.044024 1.000000
|
||||
P 9
|
||||
1 0.014848 0.009932
|
||||
2 0.030967 0.160212
|
||||
3 0.064586 0.389171
|
||||
4 0.134700 0.373235
|
||||
5 0.280932 0.195800
|
||||
6 0.585913 0.022947
|
||||
7 1.221985 -0.053293
|
||||
8 2.548578 0.004846
|
||||
9 5.315330 -0.000726
|
||||
P 1
|
||||
1 0.206631 1.000000
|
||||
D 1
|
||||
1 0.193079 1.000000
|
||||
|
||||
MAGNESIUM
|
||||
S 9
|
||||
1 0.030975 0.165290
|
||||
2 0.062959 0.506272
|
||||
3 0.127970 0.333197
|
||||
4 0.260111 0.057482
|
||||
5 0.528700 -0.137614
|
||||
6 1.074630 -0.135378
|
||||
7 2.184285 0.048310
|
||||
8 4.439759 -0.005312
|
||||
9 9.024217 0.000465
|
||||
S 1
|
||||
1 0.162370 1.000000
|
||||
P 9
|
||||
1 0.047055 1.502038
|
||||
2 0.083253 -1.433944
|
||||
3 0.147298 1.318987
|
||||
4 0.260611 -0.741124
|
||||
5 0.461094 0.436300
|
||||
6 0.815803 -0.243798
|
||||
7 1.443383 0.086774
|
||||
8 2.553745 -0.028677
|
||||
9 4.518286 0.006085
|
||||
P 1
|
||||
1 0.121683 1.000000
|
||||
D 1
|
||||
1 0.135526 1.000000
|
||||
|
||||
ASTATINE
|
||||
S 9
|
||||
1 0.100143 0.225290
|
||||
2 0.199361 0.601541
|
||||
3 0.396881 0.515609
|
||||
4 0.790095 -0.010167
|
||||
5 1.572891 -0.996102
|
||||
6 3.131250 0.588717
|
||||
7 6.233573 -0.152415
|
||||
8 12.409558 0.028000
|
||||
9 24.704472 -0.003759
|
||||
S 1
|
||||
1 0.042701 1.000000
|
||||
P 9
|
||||
1 0.053678 0.126224
|
||||
2 0.104254 0.308300
|
||||
3 0.202485 0.458455
|
||||
4 0.393270 0.283998
|
||||
5 0.763818 0.007241
|
||||
6 1.483503 -0.319237
|
||||
7 2.881292 0.136193
|
||||
8 5.596107 -0.024849
|
||||
9 10.868879 0.002680
|
||||
P 1
|
||||
1 0.074570 1.000000
|
||||
D 1
|
||||
1 0.204779 1.000000
|
||||
|
||||
NITROGEN
|
||||
S 9
|
||||
1 0.098869 0.067266
|
||||
2 0.211443 0.334290
|
||||
3 0.452197 0.454257
|
||||
4 0.967080 0.267861
|
||||
5 2.068221 0.000248
|
||||
6 4.423150 -0.132606
|
||||
7 9.459462 0.014437
|
||||
8 20.230246 0.000359
|
||||
9 43.264919 -0.000094
|
||||
S 1
|
||||
1 0.175123 1.000000
|
||||
P 9
|
||||
1 0.073234 0.035758
|
||||
2 0.145867 0.153945
|
||||
3 0.290535 0.277656
|
||||
4 0.578683 0.297676
|
||||
5 1.152612 0.234403
|
||||
6 2.295756 0.140321
|
||||
7 4.572652 0.067219
|
||||
8 9.107739 0.031594
|
||||
9 18.140657 0.003301
|
||||
P 1
|
||||
1 0.223042 1.000000
|
||||
D 1
|
||||
1 0.832058 1.000000
|
||||
|
||||
INDIUM
|
||||
S 9
|
||||
1 0.048513 0.266560
|
||||
2 0.104327 0.595345
|
||||
3 0.224354 0.377654
|
||||
4 0.482469 -0.036404
|
||||
5 1.037542 -0.581005
|
||||
6 2.231217 0.270265
|
||||
7 4.798193 -0.053715
|
||||
8 10.318430 0.008961
|
||||
9 22.189605 -0.001283
|
||||
S 1
|
||||
1 0.024011 1.000000
|
||||
P 9
|
||||
1 0.024898 0.739358
|
||||
2 0.052455 -0.048330
|
||||
3 0.110513 0.414377
|
||||
4 0.232832 0.046307
|
||||
5 0.490534 0.047980
|
||||
6 1.033468 -0.124316
|
||||
7 2.177331 0.037471
|
||||
8 4.587245 -0.006011
|
||||
9 9.664500 0.000835
|
||||
P 1
|
||||
1 0.022887 1.000000
|
||||
D 1
|
||||
1 0.136213 1.000000
|
||||
|
||||
BROMINE
|
||||
S 9
|
||||
1 0.114626 0.199832
|
||||
2 0.253024 0.605806
|
||||
3 0.558520 0.486414
|
||||
4 1.232866 -0.208964
|
||||
5 2.721403 -0.328448
|
||||
6 6.007171 0.118471
|
||||
7 13.260109 -0.013112
|
||||
8 29.270100 0.001206
|
||||
9 64.610234 -0.000121
|
||||
S 1
|
||||
1 0.074712 1.000000
|
||||
P 9
|
||||
1 0.067990 0.107992
|
||||
2 0.145507 0.331860
|
||||
3 0.311403 0.442871
|
||||
4 0.666441 0.283256
|
||||
5 1.426267 -0.026045
|
||||
6 3.052389 -0.111323
|
||||
7 6.532494 0.021712
|
||||
8 13.980353 -0.001188
|
||||
9 29.919703 0.000022
|
||||
P 1
|
||||
1 0.129654 1.000000
|
||||
D 1
|
||||
1 0.417296 1.000000
|
||||
|
||||
FLUORINE
|
||||
S 9
|
||||
1 0.172723 0.070240
|
||||
2 0.364875 0.311088
|
||||
3 0.770795 0.444675
|
||||
4 1.628295 0.287011
|
||||
5 3.439757 0.018759
|
||||
6 7.266451 -0.128608
|
||||
7 15.350300 0.009104
|
||||
8 32.427348 0.000810
|
||||
9 68.502433 -0.000133
|
||||
S 1
|
||||
1 0.344569 1.000000
|
||||
P 9
|
||||
1 0.101001 0.035321
|
||||
2 0.204414 0.136924
|
||||
3 0.413707 0.249353
|
||||
4 0.837289 0.286620
|
||||
5 1.694565 0.254541
|
||||
6 3.429580 0.169572
|
||||
7 6.941026 0.088542
|
||||
8 14.047737 0.039843
|
||||
9 28.430799 0.003378
|
||||
P 1
|
||||
1 0.364831 1.000000
|
||||
D 1
|
||||
1 1.722479 1.000000
|
||||
|
||||
CHLORINE
|
||||
S 9
|
||||
1 0.119944 0.148917
|
||||
2 0.257348 0.503616
|
||||
3 0.552157 0.523995
|
||||
4 1.184691 0.013612
|
||||
5 2.541836 -0.328846
|
||||
6 5.453681 0.056309
|
||||
7 11.701243 -0.001301
|
||||
8 25.105812 -0.000294
|
||||
9 53.866226 0.000076
|
||||
S 1
|
||||
1 0.120667 1.000000
|
||||
P 9
|
||||
1 0.074374 0.084925
|
||||
2 0.155084 0.270658
|
||||
3 0.323378 0.396022
|
||||
4 0.674303 0.324325
|
||||
5 1.406043 0.100661
|
||||
6 2.931855 -0.069802
|
||||
7 6.113450 -0.000951
|
||||
8 12.747651 0.001501
|
||||
9 26.581165 -0.000249
|
||||
P 1
|
||||
1 0.168333 1.000000
|
||||
D 1
|
||||
1 0.651071 1.000000
|
||||
|
||||
CARBON
|
||||
S 9
|
||||
1 0.051344 0.013991
|
||||
2 0.102619 0.169852
|
||||
3 0.205100 0.397529
|
||||
4 0.409924 0.380369
|
||||
5 0.819297 0.180113
|
||||
6 1.637494 -0.033512
|
||||
7 3.272791 -0.121499
|
||||
8 6.541187 0.015176
|
||||
9 13.073594 -0.000705
|
||||
S 1
|
||||
1 0.127852 1.000000
|
||||
P 9
|
||||
1 0.029281 0.001787
|
||||
2 0.058547 0.050426
|
||||
3 0.117063 0.191634
|
||||
4 0.234064 0.302667
|
||||
5 0.468003 0.289868
|
||||
6 0.935757 0.210979
|
||||
7 1.871016 0.112024
|
||||
8 3.741035 0.054425
|
||||
9 7.480076 0.021931
|
||||
P 1
|
||||
1 0.149161 1.000000
|
||||
D 1
|
||||
1 0.561160 1.000000
|
||||
|
||||
THALLIUM
|
||||
S 9
|
||||
1 0.062145 0.342000
|
||||
2 0.123848 0.545081
|
||||
3 0.246813 0.349532
|
||||
4 0.491866 0.191962
|
||||
5 0.980226 -1.133349
|
||||
6 1.953465 0.667322
|
||||
7 3.893007 -0.183402
|
||||
8 7.758267 0.036089
|
||||
9 15.461238 -0.005048
|
||||
S 1
|
||||
1 0.093384 1.000000
|
||||
P 9
|
||||
1 0.026802 0.849514
|
||||
2 0.054580 -0.193930
|
||||
3 0.111148 0.480000
|
||||
4 0.226344 -0.014563
|
||||
5 0.460933 0.099645
|
||||
6 0.938656 -0.202294
|
||||
7 1.911505 0.080577
|
||||
8 3.892639 -0.016631
|
||||
9 7.927075 0.002321
|
||||
P 1
|
||||
1 0.022400 1.000000
|
||||
D 1
|
||||
1 0.118701 1.000000
|
||||
|
||||
ANTIMONY
|
||||
S 9
|
||||
1 0.069280 0.217459
|
||||
2 0.143940 0.599932
|
||||
3 0.299056 0.459407
|
||||
4 0.621332 -0.042472
|
||||
5 1.290905 -0.650362
|
||||
6 2.682040 0.298333
|
||||
7 5.572320 -0.056893
|
||||
8 11.577290 0.009102
|
||||
9 24.053472 -0.001255
|
||||
S 1
|
||||
1 0.037942 1.000000
|
||||
P 9
|
||||
1 0.040092 0.081712
|
||||
2 0.080679 0.322605
|
||||
3 0.162356 0.464722
|
||||
4 0.326720 0.277088
|
||||
5 0.657481 0.009090
|
||||
6 1.323093 -0.194825
|
||||
7 2.662550 0.054392
|
||||
8 5.358030 -0.006455
|
||||
9 10.782327 0.000629
|
||||
P 1
|
||||
1 0.073629 1.000000
|
||||
D 1
|
||||
1 0.210604 1.000000
|
||||
|
||||
OXYGEN
|
||||
S 9
|
||||
1 0.125346 0.055741
|
||||
2 0.268022 0.304848
|
||||
3 0.573098 0.453752
|
||||
4 1.225429 0.295926
|
||||
5 2.620277 0.019567
|
||||
6 5.602818 -0.128627
|
||||
7 11.980245 0.012024
|
||||
8 25.616801 0.000407
|
||||
9 54.775216 -0.000076
|
||||
S 1
|
||||
1 0.258551 1.000000
|
||||
P 9
|
||||
1 0.083598 0.044958
|
||||
2 0.167017 0.150175
|
||||
3 0.333673 0.255999
|
||||
4 0.666627 0.281879
|
||||
5 1.331816 0.242835
|
||||
6 2.660761 0.161134
|
||||
7 5.315785 0.082308
|
||||
8 10.620108 0.039899
|
||||
9 21.217318 0.004679
|
||||
P 1
|
||||
1 0.267865 1.000000
|
||||
D 1
|
||||
1 1.232753 1.000000
|
||||
|
||||
KRYPTON
|
||||
S 9
|
||||
1 0.129911 0.183453
|
||||
2 0.282220 0.596016
|
||||
3 0.613098 0.506410
|
||||
4 1.331901 -0.150926
|
||||
5 2.893437 -0.423611
|
||||
6 6.285735 0.162644
|
||||
7 13.655203 -0.023284
|
||||
8 29.664719 0.003157
|
||||
9 64.443973 -0.000422
|
||||
S 1
|
||||
1 0.634619 1.000000
|
||||
P 9
|
||||
1 0.079314 0.096705
|
||||
2 0.167216 0.312567
|
||||
3 0.352539 0.448237
|
||||
4 0.743252 0.298640
|
||||
5 1.566988 -0.003641
|
||||
6 3.303659 -0.138798
|
||||
7 6.965055 0.029989
|
||||
8 14.684325 -0.002578
|
||||
9 30.958748 0.000205
|
||||
P 1
|
||||
1 0.149902 1.000000
|
||||
D 1
|
||||
1 0.487932 1.000000
|
||||
|
||||
HYDROGEN
|
||||
S 9
|
||||
1 0.013000 0.000706
|
||||
2 0.029900 -0.002119
|
||||
3 0.068770 0.057693
|
||||
4 0.158170 0.230695
|
||||
5 0.363792 0.277612
|
||||
6 0.836721 0.169833
|
||||
7 1.924458 0.097443
|
||||
8 4.426254 0.029966
|
||||
9 10.180385 -0.000452
|
||||
S 1
|
||||
1 0.170483 1.000000
|
||||
P 9
|
||||
1 0.003000 0.001242
|
||||
2 0.007800 -0.000913
|
||||
3 0.020281 -0.000054
|
||||
4 0.052730 -0.000238
|
||||
5 0.137097 -0.011530
|
||||
6 0.356451 -0.018235
|
||||
7 0.926774 -0.013929
|
||||
8 2.409612 -0.009395
|
||||
9 6.264991 -0.000347
|
||||
|
||||
PHOSPHORUS
|
||||
S 9
|
||||
1 0.074718 0.140225
|
||||
2 0.160834 0.506746
|
||||
3 0.346202 0.499893
|
||||
4 0.745215 0.037301
|
||||
5 1.604109 -0.284591
|
||||
6 3.452917 0.024766
|
||||
7 7.432561 0.001798
|
||||
8 15.998924 -0.000314
|
||||
9 34.438408 0.000088
|
||||
S 1
|
||||
1 0.077260 1.000000
|
||||
P 9
|
||||
1 0.050242 0.072095
|
||||
2 0.102391 0.278735
|
||||
3 0.208669 0.411034
|
||||
4 0.425256 0.304724
|
||||
5 0.866651 0.091727
|
||||
6 1.766191 -0.057060
|
||||
7 3.599410 -0.005103
|
||||
8 7.335418 0.000328
|
||||
9 14.949217 -0.000046
|
||||
P 1
|
||||
1 0.113433 1.000000
|
||||
D 1
|
||||
1 0.390944 1.000000
|
||||
|
||||
XENON
|
||||
S 9
|
||||
1 0.102640 0.191464
|
||||
2 0.213839 0.622770
|
||||
3 0.445507 0.534309
|
||||
4 0.928158 -0.198001
|
||||
5 1.933703 -0.566409
|
||||
6 4.028632 0.286498
|
||||
7 8.393159 -0.056363
|
||||
8 17.486112 0.008649
|
||||
9 36.430159 -0.001133
|
||||
S 1
|
||||
1 0.476026 1.000000
|
||||
P 9
|
||||
1 0.064650 0.098971
|
||||
2 0.128837 0.311502
|
||||
3 0.256753 0.460882
|
||||
4 0.511669 0.309078
|
||||
5 1.019678 -0.040260
|
||||
6 2.032062 -0.202851
|
||||
7 4.049587 0.067000
|
||||
8 8.070204 -0.008468
|
||||
9 16.082675 0.000710
|
||||
P 1
|
||||
1 0.404825 1.000000
|
||||
D 1
|
||||
1 0.299432 1.000000
|
||||
|
||||
IODINE
|
||||
S 9
|
||||
1 0.093293 0.205902
|
||||
2 0.193211 0.623144
|
||||
3 0.400142 0.491788
|
||||
4 0.828698 -0.113418
|
||||
5 1.716243 -0.678442
|
||||
6 3.554356 0.356660
|
||||
7 7.361107 -0.078676
|
||||
8 15.244927 0.013475
|
||||
9 31.572396 -0.001859
|
||||
S 1
|
||||
1 0.047406 1.000000
|
||||
P 9
|
||||
1 0.056487 0.112792
|
||||
2 0.113038 0.317009
|
||||
3 0.226204 0.456514
|
||||
4 0.452663 0.284746
|
||||
5 0.905837 -0.012076
|
||||
6 1.812697 -0.230182
|
||||
7 3.627439 0.082214
|
||||
8 7.258973 -0.012492
|
||||
9 14.526139 0.001285
|
||||
P 1
|
||||
1 0.088978 1.000000
|
||||
D 1
|
||||
1 0.269408 1.000000
|
||||
|
||||
RADON
|
||||
S 9
|
||||
1 0.107979 0.206817
|
||||
2 0.216651 0.608890
|
||||
3 0.434692 0.544015
|
||||
4 0.872173 -0.082252
|
||||
5 1.749941 -0.878709
|
||||
6 3.511108 0.506465
|
||||
7 7.044740 -0.124315
|
||||
8 14.134673 0.021988
|
||||
9 28.360021 -0.002930
|
||||
S 1
|
||||
1 0.459987 1.000000
|
||||
P 9
|
||||
1 0.061896 0.115991
|
||||
2 0.119480 0.305963
|
||||
3 0.230636 0.465939
|
||||
4 0.445207 0.298902
|
||||
5 0.859401 -0.018422
|
||||
6 1.658936 -0.304231
|
||||
7 3.202311 0.129646
|
||||
8 6.181551 -0.022935
|
||||
9 11.932499 0.002383
|
||||
P 1
|
||||
1 0.365679 1.000000
|
||||
D 1
|
||||
1 0.226604 1.000000
|
||||
|
||||
BISMUTH
|
||||
S 9
|
||||
1 0.082248 0.282386
|
||||
2 0.164490 0.593494
|
||||
3 0.328968 0.424216
|
||||
4 0.657912 0.038472
|
||||
5 1.315777 -0.999227
|
||||
6 2.631462 0.598472
|
||||
7 5.262739 -0.160394
|
||||
8 10.525107 0.030465
|
||||
9 21.049473 -0.004168
|
||||
S 1
|
||||
1 0.033232 1.000000
|
||||
P 9
|
||||
1 0.044793 0.143664
|
||||
2 0.087289 0.347153
|
||||
3 0.170104 0.460130
|
||||
4 0.331490 0.210922
|
||||
5 0.645988 0.005175
|
||||
6 1.258866 -0.293261
|
||||
7 2.453207 0.131047
|
||||
8 4.780671 -0.025394
|
||||
9 9.316301 0.002893
|
||||
P 1
|
||||
1 0.061071 1.000000
|
||||
D 1
|
||||
1 0.168534 1.000000
|
||||
|
||||
SILICON
|
||||
S 9
|
||||
1 0.059887 0.167492
|
||||
2 0.130108 0.532550
|
||||
3 0.282668 0.464290
|
||||
4 0.614115 -0.002322
|
||||
5 1.334205 -0.268234
|
||||
6 2.898645 0.031921
|
||||
7 6.297493 -0.000106
|
||||
8 13.681707 -0.000145
|
||||
9 29.724387 0.000067
|
||||
S 1
|
||||
1 0.059803 1.000000
|
||||
P 9
|
||||
1 0.036525 0.078761
|
||||
2 0.076137 0.308331
|
||||
3 0.158712 0.417773
|
||||
4 0.330843 0.281676
|
||||
5 0.689658 0.069876
|
||||
6 1.437625 -0.056306
|
||||
7 2.996797 0.000744
|
||||
8 6.246966 -0.000259
|
||||
9 13.022097 -0.000022
|
||||
P 1
|
||||
1 0.081570 1.000000
|
||||
D 1
|
||||
1 0.283626 1.000000
|
||||
|
||||
ARGON
|
||||
S 9
|
||||
1 0.147347 0.155473
|
||||
2 0.312164 0.494617
|
||||
3 0.661339 0.526705
|
||||
4 1.401090 0.021986
|
||||
5 2.968301 -0.338533
|
||||
6 6.288539 0.056023
|
||||
7 13.322677 -0.000115
|
||||
8 28.224956 -0.000595
|
||||
9 59.796402 0.000127
|
||||
S 1
|
||||
1 0.147526 1.000000
|
||||
P 9
|
||||
1 0.090580 0.079101
|
||||
2 0.188085 0.260718
|
||||
3 0.390548 0.395065
|
||||
4 0.810953 0.334954
|
||||
5 1.683902 0.107462
|
||||
6 3.496535 -0.073657
|
||||
7 7.260371 -0.001407
|
||||
8 15.075781 0.001710
|
||||
9 31.304069 -0.000275
|
||||
P 1
|
||||
1 0.211798 1.000000
|
||||
D 1
|
||||
1 0.810888 1.000000
|
||||
|
||||
TELLURIUM
|
||||
S 9
|
||||
1 0.075142 0.172506
|
||||
2 0.157584 0.588177
|
||||
3 0.330475 0.542659
|
||||
4 0.693051 -0.103930
|
||||
5 1.453424 -0.570963
|
||||
6 3.048032 0.239627
|
||||
7 6.392144 -0.037900
|
||||
8 13.405211 0.005057
|
||||
9 28.112581 -0.000643
|
||||
S 1
|
||||
1 0.045193 1.000000
|
||||
P 9
|
||||
1 0.044821 0.059581
|
||||
2 0.089826 0.289200
|
||||
3 0.180021 0.467423
|
||||
4 0.360780 0.331776
|
||||
5 0.723040 0.005406
|
||||
6 1.449048 -0.191721
|
||||
7 2.904042 0.045538
|
||||
8 5.820001 -0.003600
|
||||
9 11.663885 0.000205
|
||||
P 1
|
||||
1 0.080058 1.000000
|
||||
D 1
|
||||
1 0.238566 1.000000
|
||||
|
||||
LEAD
|
||||
S 9
|
||||
1 0.073981 0.324264
|
||||
2 0.147087 0.571155
|
||||
3 0.292431 0.374051
|
||||
4 0.581400 0.124749
|
||||
5 1.155914 -1.112721
|
||||
6 2.298139 0.681231
|
||||
7 4.569061 -0.191716
|
||||
8 9.084013 0.037806
|
||||
9 18.060446 -0.005225
|
||||
S 1
|
||||
1 0.027053 1.000000
|
||||
P 9
|
||||
1 0.036515 0.171402
|
||||
2 0.072248 0.355473
|
||||
3 0.142946 0.438265
|
||||
4 0.282828 0.182315
|
||||
5 0.559594 0.038526
|
||||
6 1.107191 -0.295227
|
||||
7 2.190647 0.129708
|
||||
8 4.334333 -0.025877
|
||||
9 8.575748 0.003106
|
||||
P 1
|
||||
1 0.050333 1.000000
|
||||
D 1
|
||||
1 0.143903 1.000000
|
||||
|
||||
SODIUM
|
||||
S 9
|
||||
1 0.013061 0.200118
|
||||
2 0.030041 0.467652
|
||||
3 0.069092 0.227738
|
||||
4 0.158908 -0.061581
|
||||
5 0.365481 -0.137533
|
||||
6 0.840589 0.003323
|
||||
7 1.933315 0.003741
|
||||
8 4.446533 -0.001117
|
||||
9 10.226816 0.000244
|
||||
S 1
|
||||
1 0.865135 1.000000
|
||||
P 9
|
||||
1 0.002593 -0.002840
|
||||
2 0.006741 0.005340
|
||||
3 0.017525 -0.025936
|
||||
4 0.045563 -0.053466
|
||||
5 0.118461 -0.053691
|
||||
6 0.307987 0.014439
|
||||
7 0.800738 0.006199
|
||||
8 2.081847 -0.001026
|
||||
9 5.412617 0.000168
|
||||
P 1
|
||||
1 0.106025 1.000000
|
||||
D 1
|
||||
1 0.050790 1.000000
|
||||
|
||||
BERYLLIUM
|
||||
S 9
|
||||
1 0.030068 0.025105
|
||||
2 0.054002 0.178890
|
||||
3 0.096986 0.263939
|
||||
4 0.174186 0.435946
|
||||
5 0.312836 -0.008188
|
||||
6 0.561850 0.049509
|
||||
7 9077 -0.114576
|
||||
8 1.812290 -0.067207
|
||||
9 3.254852 0.017250
|
||||
S 1
|
||||
1 0.239392 1.000000
|
||||
P 9
|
||||
1 0.015064 0.735052
|
||||
2 0.028584 -0.476214
|
||||
3 0.054236 0.564806
|
||||
4 0.102911 -0.108575
|
||||
5 0.195269 0.233862
|
||||
6 0.370513 -0.009003
|
||||
7 0.703030 0.067510
|
||||
8 1.333967 -0.002868
|
||||
9 2.531139 0.017869
|
||||
P 1
|
||||
1 0.222969 1.000000
|
||||
D 1
|
||||
1 0.217340 1.000000
|
||||
|
||||
SELENIUM
|
||||
S 9
|
||||
1 0.096883 0.200965
|
||||
2 0.217674 0.615093
|
||||
3 0.489067 0.462636
|
||||
4 1.098828 -0.204179
|
||||
5 2.468828 -0.307584
|
||||
6 5.546920 0.109895
|
||||
7 12.462726 -0.012288
|
||||
8 28.001040 0.001205
|
||||
9 62.912258 -0.000132
|
||||
S 1
|
||||
1 0.062467 1.000000
|
||||
P 9
|
||||
1 0.056147 0.073504
|
||||
2 0.122259 0.334692
|
||||
3 0.266220 0.473323
|
||||
4 0.579694 0.276571
|
||||
5 1.262286 -0.032356
|
||||
6 2.748631 -0.103709
|
||||
7 5.985152 0.020181
|
||||
8 13.032685 -0.001095
|
||||
9 28.378708 0.000019
|
||||
P 1
|
||||
1 0.107381 1.000000
|
||||
D 1
|
||||
1 0.348649 1.000000
|
||||
|
||||
SULFUR
|
||||
S 9
|
||||
1 0.095120 0.140074
|
||||
2 0.202385 0.490942
|
||||
3 0.430611 0.515297
|
||||
4 0.916203 0.050320
|
||||
5 1.949388 -0.298908
|
||||
6 4.147674 0.019827
|
||||
7 8.824926 0.007266
|
||||
8 18.776623 -0.001602
|
||||
9 39.950656 0.000271
|
||||
S 1
|
||||
1 0.098454 1.000000
|
||||
P 9
|
||||
1 0.057087 0.081938
|
||||
2 0.115901 0.251826
|
||||
3 0.235305 0.376344
|
||||
4 0.477723 0.320902
|
||||
5 0.969889 0.143779
|
||||
6 1.969099 -0.045543
|
||||
7 3.997726 -0.017191
|
||||
8 8.116307 0.002580
|
||||
9 16.477979 -0.000222
|
||||
P 1
|
||||
1 0.128926 1.000000
|
||||
D 1
|
||||
1 0.514135 1.000000
|
||||
|
||||
HELIUM
|
||||
S 9
|
||||
1 0.077786 0.012425
|
||||
2 0.161528 0.128251
|
||||
3 0.335425 0.282221
|
||||
4 0.696535 0.292427
|
||||
5 1.446408 0.215025
|
||||
6 3.003576 0.125450
|
||||
7 6.237154 0.064912
|
||||
8 12.951926 0.038892
|
||||
9 26.895662 0.002531
|
||||
S 1
|
||||
1 0.321750 1.000000
|
||||
P 8
|
||||
1 0.228528 -0.000116
|
||||
2 0.422019 2.116950
|
||||
3 0.779333 -2.182954
|
||||
4 1.439180 1.545850
|
||||
5 2.657706 -0.879477
|
||||
6 4.907934 0.469710
|
||||
7 9.063386 -0.224631
|
||||
8 16.737180 0.098422
|
||||
|
||||
2411
data/basis/vqz-ano-bfd
Normal file
2411
data/basis/vqz-ano-bfd
Normal file
File diff suppressed because it is too large
Load Diff
811
data/basis/vqz-bfd
Normal file
811
data/basis/vqz-bfd
Normal file
|
|
@ -0,0 +1,811 @@
|
|||
LITHIUM
|
||||
S 9
|
||||
1 0.010125 0.007841
|
||||
2 0.023437 0.258118
|
||||
3 0.054251 0.423307
|
||||
4 0.125581 0.167825
|
||||
5 0.290697 -0.068332
|
||||
6 0.672909 -0.119269
|
||||
7 1.557659 0.007736
|
||||
8 3.605689 0.003630
|
||||
9 8.346494 -0.000646
|
||||
S 1
|
||||
1 0.024834 1.000000
|
||||
S 1
|
||||
1 0.109770 1.000000
|
||||
S 1
|
||||
1 0.519693 1.000000
|
||||
P 9
|
||||
1 0.018300 -0.005906
|
||||
2 0.031699 -0.031422
|
||||
3 0.054908 -0.043628
|
||||
4 0.095111 -0.016781
|
||||
5 0.164751 -0.078594
|
||||
6 0.285379 0.015562
|
||||
7 0.494330 -0.030830
|
||||
8 0.856273 0.006185
|
||||
9 1.483225 -0.008621
|
||||
P 1
|
||||
1 0.070662 1.000000
|
||||
P 1
|
||||
1 0.115823 1.000000
|
||||
P 1
|
||||
1 0.207505 1.000000
|
||||
D 1
|
||||
1 0.029817 1.000000
|
||||
D 1
|
||||
1 0.089353 1.000000
|
||||
D 1
|
||||
1 0.214990 1.000000
|
||||
F 1
|
||||
1 0.099930 1.000000
|
||||
F 1
|
||||
1 0.240323 1.000000
|
||||
G 1
|
||||
1 0.199570 1.000000
|
||||
|
||||
NEON
|
||||
S 9
|
||||
1 0.205835 0.057514
|
||||
2 0.391384 0.215776
|
||||
3 0.744196 0.374799
|
||||
4 1.415048 0.326313
|
||||
5 2.690638 0.166383
|
||||
6 5.116103 -0.039149
|
||||
7 9.727994 -0.085909
|
||||
8 18.497256 0.006816
|
||||
9 35.171534 0.000206
|
||||
S 1
|
||||
1 0.399186 1.000000
|
||||
S 1
|
||||
1 1.658402 1.000000
|
||||
S 1
|
||||
1 2.261159 1.000000
|
||||
P 9
|
||||
1 0.121772 0.029943
|
||||
2 0.238248 0.114200
|
||||
3 0.466136 0.219618
|
||||
4 0.912002 0.268864
|
||||
5 1.784344 0.256932
|
||||
6 3.491095 0.191378
|
||||
7 6.830378 0.112176
|
||||
8 13.363732 0.063317
|
||||
9 26.146332 0.008057
|
||||
P 1
|
||||
1 0.245215 1.000000
|
||||
P 1
|
||||
1 0.757342 1.000000
|
||||
P 1
|
||||
1 1.938376 1.000000
|
||||
D 1
|
||||
1 0.738131 1.000000
|
||||
D 1
|
||||
1 2.188751 1.000000
|
||||
D 1
|
||||
1 6.170224 1.000000
|
||||
F 1
|
||||
1 1.589986 1.000000
|
||||
F 1
|
||||
1 4.849402 1.000000
|
||||
G 1
|
||||
1 3.228793 1.000000
|
||||
|
||||
BORON
|
||||
S 9
|
||||
1 0.040569 0.032031
|
||||
2 0.081044 0.243317
|
||||
3 0.161898 0.434636
|
||||
4 0.323418 0.329581
|
||||
5 0.646080 0.111875
|
||||
6 1.290648 -0.078699
|
||||
7 2.578276 -0.098781
|
||||
8 5.150520 0.016164
|
||||
9 10.288990 -0.000016
|
||||
S 1
|
||||
1 0.082968 1.000000
|
||||
S 1
|
||||
1 0.305133 1.000000
|
||||
S 1
|
||||
1 0.422217 1.000000
|
||||
P 9
|
||||
1 0.029207 0.019909
|
||||
2 0.058408 0.141775
|
||||
3 0.116803 0.294463
|
||||
4 0.233582 0.309028
|
||||
5 0.467115 0.236378
|
||||
6 0.934132 0.131317
|
||||
7 1.868068 0.066454
|
||||
8 3.735743 0.021248
|
||||
9 7.470701 0.002837
|
||||
P 1
|
||||
1 0.066445 1.000000
|
||||
P 1
|
||||
1 0.196614 1.000000
|
||||
P 1
|
||||
1 0.447031 1.000000
|
||||
D 1
|
||||
1 0.149100 1.000000
|
||||
D 1
|
||||
1 0.410733 1.000000
|
||||
D 1
|
||||
1 1.142614 1.000000
|
||||
F 1
|
||||
1 0.315902 1.000000
|
||||
F 1
|
||||
1 0.870011 1.000000
|
||||
G 1
|
||||
1 0.710746 1.000000
|
||||
|
||||
ALUMINUM
|
||||
S 9
|
||||
1 0.045518 0.206193
|
||||
2 0.100308 0.559887
|
||||
3 0.221051 0.407852
|
||||
4 0.487132 -0.041098
|
||||
5 1.073500 -0.238652
|
||||
6 2.365686 0.038132
|
||||
7 5.213294 -0.003935
|
||||
8 11.488606 0.000470
|
||||
9 25.317597 -0.000014
|
||||
S 1
|
||||
1 0.058688 1.000000
|
||||
S 1
|
||||
1 0.150215 1.000000
|
||||
S 1
|
||||
1 0.324193 1.000000
|
||||
P 9
|
||||
1 0.014848 0.009932
|
||||
2 0.030967 0.160212
|
||||
3 0.064586 0.389171
|
||||
4 0.134700 0.373235
|
||||
5 0.280932 0.195800
|
||||
6 0.585913 0.022947
|
||||
7 1.221985 -0.053293
|
||||
8 2.548578 0.004846
|
||||
9 5.315330 -0.000726
|
||||
P 1
|
||||
1 0.034866 1.000000
|
||||
P 1
|
||||
1 0.403929 1.000000
|
||||
P 1
|
||||
1 0.084117 1.000000
|
||||
D 1
|
||||
1 0.092392 1.000000
|
||||
D 1
|
||||
1 0.245212 1.000000
|
||||
D 1
|
||||
1 0.726318 1.000000
|
||||
F 1
|
||||
1 0.160909 1.000000
|
||||
F 1
|
||||
1 0.409285 1.000000
|
||||
G 1
|
||||
1 0.352027 1.000000
|
||||
|
||||
MAGNESIUM
|
||||
S 9
|
||||
1 0.030975 0.165290
|
||||
2 0.062959 0.506272
|
||||
3 0.127970 0.333197
|
||||
4 0.260111 0.057482
|
||||
5 0.528700 -0.137614
|
||||
6 1.074630 -0.135378
|
||||
7 2.184285 0.048310
|
||||
8 4.439759 -0.005312
|
||||
9 9.024217 0.000465
|
||||
S 1
|
||||
1 0.023378 1.000000
|
||||
S 1
|
||||
1 0.188141 1.000000
|
||||
S 1
|
||||
1 0.616205 1.000000
|
||||
P 9
|
||||
1 0.047055 1.502038
|
||||
2 0.083253 -1.433944
|
||||
3 0.147298 1.318987
|
||||
4 0.260611 -0.741124
|
||||
5 0.461094 0.436300
|
||||
6 0.815803 -0.243798
|
||||
7 1.443383 0.086774
|
||||
8 2.553745 -0.028677
|
||||
9 4.518286 0.006085
|
||||
P 1
|
||||
1 0.089167 1.000000
|
||||
P 1
|
||||
1 0.209210 1.000000
|
||||
P 1
|
||||
1 0.846859 1.000000
|
||||
D 1
|
||||
1 0.095526 1.000000
|
||||
D 1
|
||||
1 0.734089 1.000000
|
||||
D 1
|
||||
1 0.233222 1.000000
|
||||
F 1
|
||||
1 0.127025 1.000000
|
||||
F 1
|
||||
1 0.304907 1.000000
|
||||
G 1
|
||||
1 0.192272 1.000000
|
||||
|
||||
NITROGEN
|
||||
S 9
|
||||
1 0.098869 0.067266
|
||||
2 0.211443 0.334290
|
||||
3 0.452197 0.454257
|
||||
4 0.967080 0.267861
|
||||
5 2.068221 0.000248
|
||||
6 4.423150 -0.132606
|
||||
7 9.459462 0.014437
|
||||
8 20.230246 0.000359
|
||||
9 43.264919 -0.000094
|
||||
S 1
|
||||
1 0.135764 1.000000
|
||||
S 1
|
||||
1 0.310826 1.000000
|
||||
S 1
|
||||
1 1.625001 1.000000
|
||||
P 9
|
||||
1 0.073234 0.035758
|
||||
2 0.145867 0.153945
|
||||
3 0.290535 0.277656
|
||||
4 0.578683 0.297676
|
||||
5 1.152612 0.234403
|
||||
6 2.295756 0.140321
|
||||
7 4.572652 0.067219
|
||||
8 9.107739 0.031594
|
||||
9 18.140657 0.003301
|
||||
P 1
|
||||
1 0.140736 1.000000
|
||||
P 1
|
||||
1 0.413103 1.000000
|
||||
P 1
|
||||
1 1.020750 1.000000
|
||||
D 1
|
||||
1 0.346233 1.000000
|
||||
D 1
|
||||
1 1.009895 1.000000
|
||||
D 1
|
||||
1 3.028459 1.000000
|
||||
F 1
|
||||
1 0.691129 1.000000
|
||||
F 1
|
||||
1 2.024747 1.000000
|
||||
G 1
|
||||
1 1.357512 1.000000
|
||||
|
||||
FLUORINE
|
||||
S 9
|
||||
1 0.172723 0.070240
|
||||
2 0.364875 0.311088
|
||||
3 0.770795 0.444675
|
||||
4 1.628295 0.287011
|
||||
5 3.439757 0.018759
|
||||
6 7.266451 -0.128608
|
||||
7 15.350300 0.009104
|
||||
8 32.427348 0.000810
|
||||
9 68.502433 -0.000133
|
||||
S 1
|
||||
1 0.294345 1.000000
|
||||
S 1
|
||||
1 1.048013 1.000000
|
||||
S 1
|
||||
1 1.705653 1.000000
|
||||
P 9
|
||||
1 0.101001 0.035321
|
||||
2 0.204414 0.136924
|
||||
3 0.413707 0.249353
|
||||
4 0.837289 0.286620
|
||||
5 1.694565 0.254541
|
||||
6 3.429580 0.169572
|
||||
7 6.941026 0.088542
|
||||
8 14.047737 0.039843
|
||||
9 28.430799 0.003378
|
||||
P 1
|
||||
1 0.205806 1.000000
|
||||
P 1
|
||||
1 0.647240 1.000000
|
||||
P 1
|
||||
1 1.650688 1.000000
|
||||
D 1
|
||||
1 0.587354 1.000000
|
||||
D 1
|
||||
1 1.724392 1.000000
|
||||
D 1
|
||||
1 4.998085 1.000000
|
||||
F 1
|
||||
1 1.178147 1.000000
|
||||
F 1
|
||||
1 3.694285 1.000000
|
||||
G 1
|
||||
1 2.406583 1.000000
|
||||
|
||||
CHLORINE
|
||||
S 9
|
||||
1 0.119944 0.148917
|
||||
2 0.257348 0.503616
|
||||
3 0.552157 0.523995
|
||||
4 1.184691 0.013612
|
||||
5 2.541836 -0.328846
|
||||
6 5.453681 0.056309
|
||||
7 11.701243 -0.001301
|
||||
8 25.105812 -0.000294
|
||||
9 53.866226 0.000076
|
||||
S 1
|
||||
1 0.161594 1.000000
|
||||
S 1
|
||||
1 0.440111 1.000000
|
||||
S 1
|
||||
1 0.848928 1.000000
|
||||
P 9
|
||||
1 0.074374 0.084925
|
||||
2 0.155084 0.270658
|
||||
3 0.323378 0.396022
|
||||
4 0.674303 0.324325
|
||||
5 1.406043 0.100661
|
||||
6 2.931855 -0.069802
|
||||
7 6.113450 -0.000951
|
||||
8 12.747651 0.001501
|
||||
9 26.581165 -0.000249
|
||||
P 1
|
||||
1 0.111309 1.000000
|
||||
P 1
|
||||
1 1.286881 1.000000
|
||||
P 1
|
||||
1 0.289403 1.000000
|
||||
D 1
|
||||
1 0.253063 1.000000
|
||||
D 1
|
||||
1 0.642589 1.000000
|
||||
D 1
|
||||
1 1.654717 1.000000
|
||||
F 1
|
||||
1 0.448175 1.000000
|
||||
F 1
|
||||
1 1.189807 1.000000
|
||||
G 1
|
||||
1 0.848307 1.000000
|
||||
|
||||
CARBON
|
||||
S 9
|
||||
1 0.051344 0.013991
|
||||
2 0.102619 0.169852
|
||||
3 0.205100 0.397529
|
||||
4 0.409924 0.380369
|
||||
5 0.819297 0.180113
|
||||
6 1.637494 -0.033512
|
||||
7 3.272791 -0.121499
|
||||
8 6.541187 0.015176
|
||||
9 13.073594 -0.000705
|
||||
S 1
|
||||
1 0.109576 1.000000
|
||||
S 1
|
||||
1 0.846879 1.000000
|
||||
S 1
|
||||
1 0.269659 1.000000
|
||||
P 9
|
||||
1 0.029281 0.001787
|
||||
2 0.058547 0.050426
|
||||
3 0.117063 0.191634
|
||||
4 0.234064 0.302667
|
||||
5 0.468003 0.289868
|
||||
6 0.935757 0.210979
|
||||
7 1.871016 0.112024
|
||||
8 3.741035 0.054425
|
||||
9 7.480076 0.021931
|
||||
P 1
|
||||
1 0.105389 1.000000
|
||||
P 1
|
||||
1 0.313254 1.000000
|
||||
P 1
|
||||
1 0.804681 1.000000
|
||||
D 1
|
||||
1 0.240171 1.000000
|
||||
D 1
|
||||
1 0.684884 1.000000
|
||||
D 1
|
||||
1 2.013760 1.000000
|
||||
F 1
|
||||
1 0.457302 1.000000
|
||||
F 1
|
||||
1 1.324930 1.000000
|
||||
G 1
|
||||
1 1.034180 1.000000
|
||||
|
||||
OXYGEN
|
||||
S 9
|
||||
1 0.125346 0.055741
|
||||
2 0.268022 0.304848
|
||||
3 0.573098 0.453752
|
||||
4 1.225429 0.295926
|
||||
5 2.620277 0.019567
|
||||
6 5.602818 -0.128627
|
||||
7 11.980245 0.012024
|
||||
8 25.616801 0.000407
|
||||
9 54.775216 -0.000076
|
||||
S 1
|
||||
1 0.224380 1.000000
|
||||
S 1
|
||||
1 0.843157 1.000000
|
||||
S 1
|
||||
1 1.351771 1.000000
|
||||
P 9
|
||||
1 0.083598 0.044958
|
||||
2 0.167017 0.150175
|
||||
3 0.333673 0.255999
|
||||
4 0.666627 0.281879
|
||||
5 1.331816 0.242835
|
||||
6 2.660761 0.161134
|
||||
7 5.315785 0.082308
|
||||
8 10.620108 0.039899
|
||||
9 21.217318 0.004679
|
||||
P 1
|
||||
1 0.148562 1.000000
|
||||
P 1
|
||||
1 0.452364 1.000000
|
||||
P 1
|
||||
1 1.106737 1.000000
|
||||
D 1
|
||||
1 0.455711 1.000000
|
||||
D 1
|
||||
1 1.344331 1.000000
|
||||
D 1
|
||||
1 4.008867 1.000000
|
||||
F 1
|
||||
1 0.876289 1.000000
|
||||
F 1
|
||||
1 2.763115 1.000000
|
||||
G 1
|
||||
1 1.759081 1.000000
|
||||
|
||||
HYDROGEN
|
||||
S 9
|
||||
1 0.013000 0.000706
|
||||
2 0.029900 -0.002119
|
||||
3 0.068770 0.057693
|
||||
4 0.158170 0.230695
|
||||
5 0.363792 0.277612
|
||||
6 0.836721 0.169833
|
||||
7 1.924458 0.097443
|
||||
8 4.426254 0.029966
|
||||
9 10.180385 -0.000452
|
||||
S 1
|
||||
1 0.120599 1.000000
|
||||
S 1
|
||||
1 0.404783 1.000000
|
||||
S 1
|
||||
1 0.715129 1.000000
|
||||
P 9
|
||||
1 0.003000 0.001242
|
||||
2 0.007800 -0.000913
|
||||
3 0.020281 -0.000054
|
||||
4 0.052730 -0.000238
|
||||
5 0.137097 -0.011530
|
||||
6 0.356451 -0.018235
|
||||
7 0.926774 -0.013929
|
||||
8 2.409612 -0.009395
|
||||
9 6.264991 -0.000347
|
||||
P 1
|
||||
1 0.774536 1.000000
|
||||
P 1
|
||||
1 0.263038 1.000000
|
||||
D 1
|
||||
1 2.315883 1.000000
|
||||
D 1
|
||||
1 0.636656 1.000000
|
||||
F 1
|
||||
1 1.130819 1.000000
|
||||
|
||||
PHOSPHORUS
|
||||
S 9
|
||||
1 0.074718 0.140225
|
||||
2 0.160834 0.506746
|
||||
3 0.346202 0.499893
|
||||
4 0.745215 0.037301
|
||||
5 1.604109 -0.284591
|
||||
6 3.452917 0.024766
|
||||
7 7.432561 0.001798
|
||||
8 15.998924 -0.000314
|
||||
9 34.438408 0.000088
|
||||
S 1
|
||||
1 0.098851 1.000000
|
||||
S 1
|
||||
1 0.255593 1.000000
|
||||
S 1
|
||||
1 0.546057 1.000000
|
||||
P 9
|
||||
1 0.050242 0.072095
|
||||
2 0.102391 0.278735
|
||||
3 0.208669 0.411034
|
||||
4 0.425256 0.304724
|
||||
5 0.866651 0.091727
|
||||
6 1.766191 -0.057060
|
||||
7 3.599410 -0.005103
|
||||
8 7.335418 0.000328
|
||||
9 14.949217 -0.000046
|
||||
P 1
|
||||
1 0.074522 1.000000
|
||||
P 1
|
||||
1 0.764539 1.000000
|
||||
P 1
|
||||
1 0.182211 1.000000
|
||||
D 1
|
||||
1 0.186505 1.000000
|
||||
D 1
|
||||
1 0.502400 1.000000
|
||||
D 1
|
||||
1 1.576445 1.000000
|
||||
F 1
|
||||
1 0.280702 1.000000
|
||||
F 1
|
||||
1 0.719161 1.000000
|
||||
G 1
|
||||
1 0.599144 1.000000
|
||||
|
||||
SILICON
|
||||
S 9
|
||||
1 0.059887 0.167492
|
||||
2 0.130108 0.532550
|
||||
3 0.282668 0.464290
|
||||
4 0.614115 -0.002322
|
||||
5 1.334205 -0.268234
|
||||
6 2.898645 0.031921
|
||||
7 6.297493 -0.000106
|
||||
8 13.681707 -0.000145
|
||||
9 29.724387 0.000067
|
||||
S 1
|
||||
1 0.079900 1.000000
|
||||
S 1
|
||||
1 0.206024 1.000000
|
||||
S 1
|
||||
1 0.435017 1.000000
|
||||
P 9
|
||||
1 0.036525 0.078761
|
||||
2 0.076137 0.308331
|
||||
3 0.158712 0.417773
|
||||
4 0.330843 0.281676
|
||||
5 0.689658 0.069876
|
||||
6 1.437625 -0.056306
|
||||
7 2.996797 0.000744
|
||||
8 6.246966 -0.000259
|
||||
9 13.022097 -0.000022
|
||||
P 1
|
||||
1 0.054575 1.000000
|
||||
P 1
|
||||
1 0.599112 1.000000
|
||||
P 1
|
||||
1 0.134681 1.000000
|
||||
D 1
|
||||
1 0.133118 1.000000
|
||||
D 1
|
||||
1 0.350967 1.000000
|
||||
D 1
|
||||
1 1.063961 1.000000
|
||||
F 1
|
||||
1 0.211319 1.000000
|
||||
F 1
|
||||
1 0.535932 1.000000
|
||||
G 1
|
||||
1 0.465365 1.000000
|
||||
|
||||
ARGON
|
||||
S 9
|
||||
1 0.147347 0.155473
|
||||
2 0.312164 0.494617
|
||||
3 0.661339 0.526705
|
||||
4 1.401090 0.021986
|
||||
5 2.968301 -0.338533
|
||||
6 6.288539 0.056023
|
||||
7 13.322677 -0.000115
|
||||
8 28.224956 -0.000595
|
||||
9 59.796402 0.000127
|
||||
S 1
|
||||
1 0.196024 1.000000
|
||||
S 1
|
||||
1 0.540061 1.000000
|
||||
S 1
|
||||
1 1.020348 1.000000
|
||||
P 9
|
||||
1 0.090580 0.079101
|
||||
2 0.188085 0.260718
|
||||
3 0.390548 0.395065
|
||||
4 0.810953 0.334954
|
||||
5 1.683902 0.107462
|
||||
6 3.496535 -0.073657
|
||||
7 7.260371 -0.001407
|
||||
8 15.075781 0.001710
|
||||
9 31.304069 -0.000275
|
||||
P 1
|
||||
1 0.140701 1.000000
|
||||
P 1
|
||||
1 1.604300 1.000000
|
||||
P 1
|
||||
1 0.367738 1.000000
|
||||
D 1
|
||||
1 0.304103 1.000000
|
||||
D 1
|
||||
1 0.760464 1.000000
|
||||
D 1
|
||||
1 1.900944 1.000000
|
||||
F 1
|
||||
1 0.583628 1.000000
|
||||
F 1
|
||||
1 1.480507 1.000000
|
||||
G 1
|
||||
1 1.030824 1.000000
|
||||
|
||||
SODIUM
|
||||
S 9
|
||||
1 0.013061 0.200118
|
||||
2 0.030041 0.467652
|
||||
3 0.069092 0.227738
|
||||
4 0.158908 -0.061581
|
||||
5 0.365481 -0.137533
|
||||
6 0.840589 0.003323
|
||||
7 1.933315 0.003741
|
||||
8 4.446533 -0.001117
|
||||
9 10.226816 0.000244
|
||||
S 1
|
||||
1 0.064915 1.000000
|
||||
S 1
|
||||
1 1.134458 1.000000
|
||||
S 1
|
||||
1 0.771046 1.000000
|
||||
P 9
|
||||
1 0.002593 -0.002840
|
||||
2 0.006741 0.005340
|
||||
3 0.017525 -0.025936
|
||||
4 0.045563 -0.053466
|
||||
5 0.118461 -0.053691
|
||||
6 0.307987 0.014439
|
||||
7 0.800738 0.006199
|
||||
8 2.081847 -0.001026
|
||||
9 5.412617 0.000168
|
||||
P 1
|
||||
1 0.059662 1.000000
|
||||
P 1
|
||||
1 0.096714 1.000000
|
||||
P 1
|
||||
1 0.552976 1.000000
|
||||
D 1
|
||||
1 0.046917 1.000000
|
||||
D 1
|
||||
1 0.813868 1.000000
|
||||
D 1
|
||||
1 0.127780 1.000000
|
||||
F 1
|
||||
1 0.129992 1.000000
|
||||
F 1
|
||||
1 0.626429 1.000000
|
||||
G 1
|
||||
1 0.588778 1.000000
|
||||
|
||||
BERYLLIUM
|
||||
S 9
|
||||
1 0.030068 0.025105
|
||||
2 0.054002 0.178890
|
||||
3 0.096986 0.263939
|
||||
4 0.174186 0.435946
|
||||
5 0.312836 -0.008188
|
||||
6 0.561850 0.049509
|
||||
7 9077 -0.114576
|
||||
8 1.812290 -0.067207
|
||||
9 3.254852 0.017250
|
||||
S 1
|
||||
1 0.012287 1.000000
|
||||
S 1
|
||||
1 0.175341 1.000000
|
||||
S 1
|
||||
1 1.244398 1.000000
|
||||
P 9
|
||||
1 0.015064 0.735052
|
||||
2 0.028584 -0.476214
|
||||
3 0.054236 0.564806
|
||||
4 0.102911 -0.108575
|
||||
5 0.195269 0.233862
|
||||
6 0.370513 -0.009003
|
||||
7 0.703030 0.067510
|
||||
8 1.333967 -0.002868
|
||||
9 2.531139 0.017869
|
||||
P 1
|
||||
1 0.317061 1.000000
|
||||
P 1
|
||||
1 1.585739 1.000000
|
||||
P 1
|
||||
1 0.108346 1.000000
|
||||
D 1
|
||||
1 0.125228 1.000000
|
||||
D 1
|
||||
1 0.801065 1.000000
|
||||
D 1
|
||||
1 0.301656 1.000000
|
||||
F 1
|
||||
1 0.153439 1.000000
|
||||
F 1
|
||||
1 0.377536 1.000000
|
||||
G 1
|
||||
1 0.338801 1.000000
|
||||
|
||||
SULFUR
|
||||
S 9
|
||||
1 0.095120 0.140074
|
||||
2 0.202385 0.490942
|
||||
3 0.430611 0.515297
|
||||
4 0.916203 0.050320
|
||||
5 1.949388 -0.298908
|
||||
6 4.147674 0.019827
|
||||
7 8.824926 0.007266
|
||||
8 18.776623 -0.001602
|
||||
9 39.950656 0.000271
|
||||
S 1
|
||||
1 0.123759 1.000000
|
||||
S 1
|
||||
1 0.315587 1.000000
|
||||
S 1
|
||||
1 0.651905 1.000000
|
||||
P 9
|
||||
1 0.057087 0.081938
|
||||
2 0.115901 0.251826
|
||||
3 0.235305 0.376344
|
||||
4 0.477723 0.320902
|
||||
5 0.969889 0.143779
|
||||
6 1.969099 -0.045543
|
||||
7 3.997726 -0.017191
|
||||
8 8.116307 0.002580
|
||||
9 16.477979 -0.000222
|
||||
P 1
|
||||
1 0.078717 1.000000
|
||||
P 1
|
||||
1 0.202707 1.000000
|
||||
P 1
|
||||
1 0.301333 1.000000
|
||||
D 1
|
||||
1 0.215701 1.000000
|
||||
D 1
|
||||
1 0.560638 1.000000
|
||||
D 1
|
||||
1 1.588204 1.000000
|
||||
F 1
|
||||
1 0.356554 1.000000
|
||||
F 1
|
||||
1 0.961826 1.000000
|
||||
G 1
|
||||
1 0.694803 1.000000
|
||||
|
||||
HELIUM
|
||||
S 9
|
||||
1 0.077786 0.012425
|
||||
2 0.161528 0.128251
|
||||
3 0.335425 0.282221
|
||||
4 0.696535 0.292427
|
||||
5 1.446408 0.215025
|
||||
6 3.003576 0.125450
|
||||
7 6.237154 0.064912
|
||||
8 12.951926 0.038892
|
||||
9 26.895662 0.002531
|
||||
S 1
|
||||
1 0.937228 1.000000
|
||||
S 1
|
||||
1 1.223567 1.000000
|
||||
S 1
|
||||
1 0.229163 1.000000
|
||||
P 8
|
||||
1 0.228528 -0.000116
|
||||
2 0.422019 2.116950
|
||||
3 0.779333 -2.182954
|
||||
4 1.439180 1.545850
|
||||
5 2.657706 -0.879477
|
||||
6 4.907934 0.469710
|
||||
7 9.063386 -0.224631
|
||||
8 16.737180 0.098422
|
||||
P 1
|
||||
1 3.888767 1.000000
|
||||
P 1
|
||||
1 1.015492 1.000000
|
||||
D 1
|
||||
1 0.939402 1.000000
|
||||
D 1
|
||||
1 3.054371 1.000000
|
||||
F 1
|
||||
1 1.021427 1.000000
|
||||
|
||||
1852
data/basis/vtz-ano-bfd
Normal file
1852
data/basis/vtz-ano-bfd
Normal file
File diff suppressed because it is too large
Load Diff
1281
data/basis/vtz-bfd
Normal file
1281
data/basis/vtz-bfd
Normal file
File diff suppressed because it is too large
Load Diff
|
|
@ -1,36 +0,0 @@
|
|||
1 H Hydrogen
|
||||
2 He Helium
|
||||
3 Li Lithium
|
||||
4 Be Beryllium
|
||||
5 B Boron
|
||||
6 C Carbon
|
||||
7 N Nitrogen
|
||||
8 O Oxygen
|
||||
9 F Fluorine
|
||||
10 Ne Neon
|
||||
11 Na Sodium
|
||||
12 Mg Magnesium
|
||||
13 Al Aluminum
|
||||
14 Si Silicon
|
||||
15 P Phosphorus
|
||||
16 S Sulfur
|
||||
17 Cl Chlorine
|
||||
18 Ar Argon
|
||||
19 K Potassium
|
||||
20 Ca Calcium
|
||||
21 Sc Scandium
|
||||
22 Ti Titanium
|
||||
23 V Vanadium
|
||||
24 Cr Chromium
|
||||
25 Mn Manganese
|
||||
26 Fe Iron
|
||||
27 Co Cobalt
|
||||
28 Ni Nickel
|
||||
29 Cu Copper
|
||||
30 Zn Zinc
|
||||
31 Ga Gallium
|
||||
32 Ge Germanium
|
||||
33 As Arsenic
|
||||
34 Se Selenium
|
||||
35 Br Bromine
|
||||
36 Kr Krypton
|
||||
552
data/pseudo/bfd
Normal file
552
data/pseudo/bfd
Normal file
|
|
@ -0,0 +1,552 @@
|
|||
H GEN 0 0
|
||||
3
|
||||
1.00000000 1 4.47692410
|
||||
4.47692410 3 2.97636451
|
||||
-4.32112340 2 3.01841596
|
||||
|
||||
He GEN 0 0
|
||||
3
|
||||
2.00000000 1 9.84368811
|
||||
19.68737622 3 10.94516233
|
||||
-17.20570338 2 12.03715264
|
||||
|
||||
Li GEN 2 1
|
||||
3
|
||||
1.00000000 1 5.41040609
|
||||
5.41040609 3 2.70520138
|
||||
-4.60151975 2 2.07005488
|
||||
1
|
||||
7.09172172 2 1.34319829
|
||||
|
||||
Be GEN 2 1
|
||||
3
|
||||
2.00000000 1 4.58686001
|
||||
9.17372003 3 2.29371778
|
||||
-8.12599146 2 2.10401964
|
||||
1
|
||||
14.90499810 2 2.71723988
|
||||
|
||||
B GEN 2 1
|
||||
3
|
||||
3.00000000 1 5.40423964
|
||||
16.21271892 3 5.71678458
|
||||
-11.86640633 2 4.48974455
|
||||
1
|
||||
15.49737620 2 3.43781634
|
||||
|
||||
C GEN 2 1
|
||||
3
|
||||
4.00000000 1 8.35973821
|
||||
33.43895285 3 4.48361888
|
||||
-19.17537323 2 3.93831258
|
||||
1
|
||||
22.55164191 2 5.02991637
|
||||
|
||||
N GEN 2 1
|
||||
3
|
||||
5.00000000 1 9.23501007
|
||||
46.17505034 3 7.66830008
|
||||
-30.18893534 2 7.34486070
|
||||
1
|
||||
31.69720409 2 6.99536540
|
||||
|
||||
O GEN 2 1
|
||||
3
|
||||
6.00000000 1 9.29793903
|
||||
55.78763416 3 8.86492204
|
||||
-38.81978498 2 8.62925665
|
||||
1
|
||||
38.41914135 2 8.71924452
|
||||
|
||||
F GEN 2 1
|
||||
3
|
||||
7.00000000 1 11.39210685
|
||||
79.74474797 3 10.74911370
|
||||
-49.45159098 2 10.45120693
|
||||
1
|
||||
50.25646328 2 11.30345826
|
||||
|
||||
Ne GEN 2 1
|
||||
3
|
||||
8.00000000 1 10.74945199
|
||||
85.99561593 3 10.19801460
|
||||
-56.79004456 2 10.18694048
|
||||
1
|
||||
55.11144535 2 12.85042963
|
||||
|
||||
Na GEN 10 2
|
||||
3
|
||||
1.00000000 1 5.35838717
|
||||
5.35838717 3 3.67918975
|
||||
-2.07764789 2 1.60507673
|
||||
1
|
||||
10.69640234 2 1.32389367
|
||||
1
|
||||
10.11238853 2 1.14052020
|
||||
|
||||
Mg GEN 10 2
|
||||
3
|
||||
2.00000000 1 4.48537898
|
||||
8.97075796 3 2.24268949
|
||||
-7.72153408 2 1.59710474
|
||||
1
|
||||
15.07848048 2 1.57188656
|
||||
1
|
||||
12.37888383 2 1.42757357
|
||||
|
||||
Al GEN 10 2
|
||||
3
|
||||
3.00000000 1 3.07301275
|
||||
9.21903825 3 9.97055633
|
||||
-9.65888637 2 2.64134660
|
||||
1
|
||||
17.16680112 2 1.87284747
|
||||
1
|
||||
14.22120694 2 1.79397208
|
||||
|
||||
Si GEN 10 2
|
||||
3
|
||||
4.00000000 1 1.80721061
|
||||
7.22884246 3 9.99633089
|
||||
-13.06725590 2 2.50043232
|
||||
1
|
||||
21.20531613 2 2.26686403
|
||||
1
|
||||
15.43693603 2 2.11659661
|
||||
|
||||
P GEN 10 2
|
||||
3
|
||||
5.00000000 1 2.02622810
|
||||
10.13114051 3 9.95970113
|
||||
-14.94375088 2 2.74841795
|
||||
1
|
||||
23.62479480 2 2.60470698
|
||||
1
|
||||
18.18547203 2 2.54957900
|
||||
|
||||
S GEN 10 2
|
||||
3
|
||||
6.00000000 1 2.42178462
|
||||
14.53070769 3 6.74148698
|
||||
-17.52965289 2 3.06094751
|
||||
1
|
||||
25.99260928 2 2.94272173
|
||||
1
|
||||
18.93356489 2 2.84566981
|
||||
|
||||
Cl GEN 10 2
|
||||
3
|
||||
7.00000000 1 2.41079533
|
||||
16.87556731 3 5.29139158
|
||||
-18.80917558 2 2.91105513
|
||||
1
|
||||
28.59107316 2 3.34528827
|
||||
1
|
||||
19.37583724 2 3.12408551
|
||||
|
||||
Ar GEN 10 2
|
||||
3
|
||||
8.00000000 1 3.09403094
|
||||
24.75224749 3 6.53700323
|
||||
-20.38446872 2 3.35769859
|
||||
1
|
||||
30.67006675 2 3.68203169
|
||||
1
|
||||
20.84338017 2 3.45735664
|
||||
|
||||
K GEN 10 2
|
||||
3
|
||||
9.00000000 1 1.61692238
|
||||
14.55230143 3 2.94781323
|
||||
-28.90972088 2 2.34518380
|
||||
1
|
||||
85.63621269 2 6.20715645
|
||||
1
|
||||
30.81028404 2 4.43761067
|
||||
|
||||
Ca GEN 10 2
|
||||
3
|
||||
10.00000000 1 1.83448200
|
||||
18.34481997 3 2.93139337
|
||||
-33.15102838 2 2.50808985
|
||||
1
|
||||
90.63863403 2 6.91765747
|
||||
1
|
||||
31.99145044 2 4.89613174
|
||||
|
||||
Sc GEN 10 2
|
||||
3
|
||||
11.00000000 1 1.64916555
|
||||
18.14082106 3 3.06833288
|
||||
-35.19310566 2 2.41985389
|
||||
1
|
||||
97.62913482 2 7.60319353
|
||||
1
|
||||
33.97033635 2 5.31121835
|
||||
|
||||
Ti GEN 10 2
|
||||
3
|
||||
12.00000000 1 1.85755224
|
||||
22.29062683 3 3.30638246
|
||||
-41.26280518 2 2.70879079
|
||||
1
|
||||
96.94231089 2 8.03040157
|
||||
1
|
||||
38.01641313 2 5.93291405
|
||||
|
||||
V GEN 10 2
|
||||
3
|
||||
13.00000000 1 2.16361754
|
||||
28.12702797 3 4.07901780
|
||||
-48.27656329 2 3.21436396
|
||||
1
|
||||
96.23226580 2 8.44326050
|
||||
1
|
||||
41.58043539 2 6.53136059
|
||||
|
||||
Cr GEN 10 2
|
||||
3
|
||||
14.00000000 1 2.94337662
|
||||
41.20727267 3 3.40750349
|
||||
-55.51413840 2 3.33587110
|
||||
1
|
||||
103.26274052 2 9.14231779
|
||||
1
|
||||
45.80124572 2 7.21220771
|
||||
|
||||
Mn GEN 10 2
|
||||
3
|
||||
15.00000000 1 3.29524605
|
||||
49.42869068 3 3.61599152
|
||||
-61.66925169 2 3.57405761
|
||||
1
|
||||
112.85037953 2 9.99154195
|
||||
1
|
||||
49.18832867 2 7.80925218
|
||||
|
||||
Fe GEN 10 2
|
||||
3
|
||||
16.00000000 1 3.72075632
|
||||
59.53210107 3 3.92321272
|
||||
-68.75847841 2 3.89595440
|
||||
1
|
||||
112.92561163 2 10.42343546
|
||||
1
|
||||
52.55882759 2 8.41664076
|
||||
|
||||
Co GEN 10 2
|
||||
3
|
||||
17.00000000 1 4.18819322
|
||||
71.19928469 3 4.42968808
|
||||
-77.65278252 2 4.39800669
|
||||
1
|
||||
113.90484511 2 10.86075441
|
||||
1
|
||||
56.10698766 2 9.05202771
|
||||
|
||||
Ni GEN 10 2
|
||||
3
|
||||
18.00000000 1 4.22878924
|
||||
76.11820629 3 4.46202418
|
||||
-82.85330412 2 4.44960456
|
||||
1
|
||||
120.84003628 2 11.62700064
|
||||
1
|
||||
58.54148726 2 9.57327085
|
||||
|
||||
Cu GEN 10 2
|
||||
3
|
||||
19.00000000 1 6.25149628
|
||||
118.77842940 3 6.72725326
|
||||
-105.89982403 2 6.61024592
|
||||
1
|
||||
127.35069424 2 12.36568715
|
||||
1
|
||||
71.22984900 2 11.16072939
|
||||
|
||||
Zn GEN 10 2
|
||||
3
|
||||
20.00000000 1 5.25282726
|
||||
105.05654526 3 5.85433298
|
||||
-105.08806248 2 5.80452897
|
||||
1
|
||||
123.87006927 2 12.52174964
|
||||
1
|
||||
72.33499364 2 11.56019052
|
||||
|
||||
Ga GEN 28 3
|
||||
3
|
||||
3.00000000 1 1.22544253
|
||||
3.67632759 3 5.71065133
|
||||
-11.23828733 2 1.33931968
|
||||
1
|
||||
57.88512249 2 2.48772664
|
||||
1
|
||||
43.67871044 2 2.12489462
|
||||
1
|
||||
17.97137628 2 1.27124173
|
||||
|
||||
Ge GEN 28 3
|
||||
3
|
||||
4.00000000 1 1.88492329
|
||||
7.53969315 3 9.98137268
|
||||
-13.13622589 2 1.98008364
|
||||
1
|
||||
61.26369269 2 3.03315885
|
||||
1
|
||||
55.52495744 2 2.76564031
|
||||
1
|
||||
23.49168485 2 1.66026543
|
||||
|
||||
As GEN 28 3
|
||||
3
|
||||
5.00000000 1 1.21796059
|
||||
6.08980295 3 9.96302171
|
||||
-14.92625816 2 1.86158567
|
||||
1
|
||||
73.75553709 2 3.54546456
|
||||
1
|
||||
68.03580909 2 3.28664249
|
||||
1
|
||||
23.32540737 2 1.95862616
|
||||
|
||||
Se GEN 28 3
|
||||
3
|
||||
6.00000000 1 1.73494732
|
||||
10.40968393 3 6.91632737
|
||||
-17.83199463 2 3.10551681
|
||||
1
|
||||
85.94238004 2 4.67503354
|
||||
1
|
||||
78.84838432 2 4.34256579
|
||||
1
|
||||
30.92151589 2 2.61905005
|
||||
|
||||
Br GEN 28 3
|
||||
3
|
||||
7.00000000 1 1.86793881
|
||||
13.07557164 3 5.30536536
|
||||
-18.79056037 2 3.32134623
|
||||
1
|
||||
88.58537968 2 5.17694821
|
||||
1
|
||||
79.43718432 2 4.80714881
|
||||
1
|
||||
29.35463757 2 3.03534088
|
||||
|
||||
Kr GEN 28 3
|
||||
3
|
||||
8.00000000 1 1.72397711
|
||||
13.79181690 3 6.70510242
|
||||
-22.77215308 2 2.75463922
|
||||
1
|
||||
92.78570269 2 4.85045356
|
||||
1
|
||||
80.37767796 2 4.52350391
|
||||
1
|
||||
31.36172413 2 3.04556109
|
||||
|
||||
Rb GEN 28 3
|
||||
3
|
||||
9.00000000 1 1.93326235
|
||||
17.39936111 3 3.14473834
|
||||
-26.53731001 2 2.67367304
|
||||
1
|
||||
85.71767228 2 5.15576814
|
||||
1
|
||||
48.02236719 2 4.13480924
|
||||
1
|
||||
32.98704385 2 3.52393676
|
||||
|
||||
Sr GEN 28 3
|
||||
3
|
||||
10.00000000 1 1.51098327
|
||||
15.10983267 3 4.08312080
|
||||
-26.67485196 2 2.20539101
|
||||
1
|
||||
91.10888571 2 4.83388773
|
||||
1
|
||||
51.70644278 2 3.81526734
|
||||
1
|
||||
31.98712514 2 3.20797541
|
||||
|
||||
In GEN 46 3
|
||||
3
|
||||
3.00000000 1 0.84508372
|
||||
2.53525117 3 5.66019931
|
||||
-7.66579852 2 0.85764327
|
||||
1
|
||||
58.16918845 2 1.87837596
|
||||
1
|
||||
43.63891951 2 1.51547534
|
||||
1
|
||||
17.93363847 2 0.83917399
|
||||
|
||||
Sn GEN 46 3
|
||||
3
|
||||
4.00000000 1 0.61334103
|
||||
2.45336413 3 5.67826592
|
||||
-9.33070594 2 0.86945138
|
||||
1
|
||||
58.04190484 2 2.01380769
|
||||
1
|
||||
43.68447157 2 1.63883815
|
||||
1
|
||||
17.95660523 2 0.92346533
|
||||
|
||||
Sb GEN 46 3
|
||||
3
|
||||
5.00000000 1 0.74773404
|
||||
3.73867018 3 5.79307847
|
||||
-13.88202267 2 1.07909250
|
||||
1
|
||||
57.56076138 2 2.04356327
|
||||
1
|
||||
43.88817098 2 1.70062095
|
||||
1
|
||||
17.82275877 2 1.00414410
|
||||
|
||||
Te GEN 46 3
|
||||
3
|
||||
6.00000000 1 1.28872858
|
||||
7.73237146 3 5.81046154
|
||||
-13.65642757 2 1.55436985
|
||||
1
|
||||
57.52907325 2 2.39157624
|
||||
1
|
||||
43.70165092 2 1.96781367
|
||||
1
|
||||
18.64325026 2 1.13849722
|
||||
|
||||
I GEN 46 3
|
||||
3
|
||||
7.00000000 1 1.01780923
|
||||
7.12466460 3 3.60136147
|
||||
-29.18419372 2 1.68345378
|
||||
1
|
||||
108.68417388 2 2.80278521
|
||||
1
|
||||
99.35380694 2 2.51494051
|
||||
1
|
||||
41.32653157 2 1.56672279
|
||||
|
||||
Xe GEN 46 3
|
||||
3
|
||||
8.00000000 1 1.22029027
|
||||
9.76232213 3 5.14625292
|
||||
-32.16318995 2 2.10563577
|
||||
1
|
||||
110.93633943 2 3.20320603
|
||||
1
|
||||
99.49007680 2 2.86062806
|
||||
1
|
||||
41.81892440 2 1.74523568
|
||||
|
||||
Cs GEN 46 3
|
||||
3
|
||||
9.00000000 1 1.42083294
|
||||
12.78749648 3 3.04497432
|
||||
-21.48605417 2 3.27432859
|
||||
1
|
||||
87.71882150 2 4.74273103
|
||||
1
|
||||
50.11684516 2 3.50080269
|
||||
1
|
||||
34.28999477 2 2.05168748
|
||||
|
||||
Ba GEN 46 3
|
||||
3
|
||||
10.00000000 1 1.75114866
|
||||
17.51148658 3 7.10519292
|
||||
-27.30238921 2 1.92434265
|
||||
1
|
||||
86.12190858 2 2.79769987
|
||||
1
|
||||
52.48439280 2 2.16940023
|
||||
1
|
||||
41.96330733 2 1.76672762
|
||||
|
||||
Tl GEN 78 4
|
||||
3
|
||||
3.00000000 1 1.34540299
|
||||
4.03620897 3 1.80622564
|
||||
-21.68751419 2 0.88272932
|
||||
1
|
||||
91.69120822 2 1.55008480
|
||||
1
|
||||
85.52036047 2 1.34656124
|
||||
1
|
||||
62.00124014 2 0.92193030
|
||||
1
|
||||
45.59483689 2 0.95782546
|
||||
|
||||
Pb GEN 78 4
|
||||
3
|
||||
4.00000000 1 1.33905502
|
||||
5.35622008 3 3.57680327
|
||||
-25.11165802 2 1.08584447
|
||||
1
|
||||
121.69447681 2 1.89957262
|
||||
1
|
||||
114.36466627 2 1.64009233
|
||||
1
|
||||
49.32959048 2 0.93051806
|
||||
1
|
||||
45.59434323 2 1.07638351
|
||||
|
||||
Bi GEN 78 4
|
||||
3
|
||||
5.00000000 1 1.32337887
|
||||
6.61689433 3 3.57500194
|
||||
-25.11872438 2 1.26988106
|
||||
1
|
||||
121.69346942 2 2.17897203
|
||||
1
|
||||
114.36404033 2 1.85248885
|
||||
1
|
||||
59.32816833 2 1.10815262
|
||||
1
|
||||
55.59430794 2 1.13749297
|
||||
|
||||
Po GEN 78 4
|
||||
3
|
||||
6.00000000 1 1.12915012
|
||||
6.77490072 3 3.57645639
|
||||
-27.15687722 2 1.43566151
|
||||
1
|
||||
123.68767392 2 2.45166968
|
||||
1
|
||||
116.36047985 2 2.06261668
|
||||
1
|
||||
81.32822758 2 1.28212112
|
||||
1
|
||||
80.59441478 2 1.32883356
|
||||
|
||||
At GEN 78 4
|
||||
3
|
||||
7.00000000 1 1.03089969
|
||||
7.21629781 3 3.69262441
|
||||
-29.19452905 2 1.45693225
|
||||
1
|
||||
128.68209352 2 2.56609159
|
||||
1
|
||||
119.35613288 2 2.15280178
|
||||
1
|
||||
80.33152157 2 1.37630746
|
||||
1
|
||||
80.58962589 2 1.47835294
|
||||
|
||||
Rn GEN 78 4
|
||||
3
|
||||
8.00000000 1 1.09138091
|
||||
8.73104728 3 3.03187023
|
||||
-29.28994938 2 1.65026568
|
||||
1
|
||||
128.63606138 2 2.92260183
|
||||
1
|
||||
119.39674828 2 2.42144059
|
||||
1
|
||||
80.33096401 2 1.49781359
|
||||
1
|
||||
80.58961959 2 1.47976575
|
||||
|
||||
|
|
@ -76,4 +76,5 @@ source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true
|
|||
NCPUs=$(cat /proc/cpuinfo | grep -i MHz | wc -l)
|
||||
${QP_ROOT}/bin/opam install -j ${NCPUs} ${PACKAGES} -y -q || exit 1
|
||||
|
||||
rm -f ../_build/ocaml.log
|
||||
rm -f ../_build/ocaml.log
|
||||
|
||||
|
|
|
|||
4
ocaml/.gitignore
vendored
4
ocaml/.gitignore
vendored
|
|
@ -50,7 +50,11 @@ test_molecule
|
|||
test_molecule.byte
|
||||
test_point3d
|
||||
test_point3d.byte
|
||||
test_pseudo
|
||||
test_pseudo.byte
|
||||
test_queuing_system
|
||||
test_queuing_system.byte
|
||||
test_symmetry
|
||||
test_symmetry.byte
|
||||
test_task_server
|
||||
test_task_server.byte
|
||||
|
|
|
|||
12
ocaml/Gto.ml
12
ocaml/Gto.ml
|
|
@ -1,5 +1,5 @@
|
|||
open Core.Std;;
|
||||
open Qptypes;;
|
||||
open Core.Std
|
||||
open Qptypes
|
||||
|
||||
exception GTO_Read_Failure of string
|
||||
exception End_Of_Basis
|
||||
|
|
@ -8,7 +8,7 @@ type t =
|
|||
{ sym : Symmetry.t ;
|
||||
lc : ((Primitive.t * AO_coef.t) list)
|
||||
} with sexp
|
||||
;;
|
||||
|
||||
|
||||
let of_prim_coef_list pc =
|
||||
let (p,c) = List.hd_exn pc in
|
||||
|
|
@ -27,7 +27,7 @@ let of_prim_coef_list pc =
|
|||
{ sym = sym ;
|
||||
lc = pc
|
||||
}
|
||||
;;
|
||||
|
||||
|
||||
|
||||
let read_one in_channel =
|
||||
|
|
@ -65,7 +65,7 @@ let read_one in_channel =
|
|||
in read_lines [] n
|
||||
|> List.rev
|
||||
|> of_prim_coef_list
|
||||
;;
|
||||
|
||||
|
||||
|
||||
(** Transform the gto to a string *)
|
||||
|
|
@ -86,5 +86,5 @@ let to_string { sym = sym ; lc = lc } =
|
|||
in
|
||||
(do_work [result] 1 lc)
|
||||
|> String.concat ~sep:"\n"
|
||||
;;
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -12,6 +12,7 @@ module Ao_basis : sig
|
|||
ao_power : Symmetry.Xyz.t array;
|
||||
ao_coef : AO_coef.t array;
|
||||
ao_expo : AO_expo.t array;
|
||||
ao_cartesian : bool;
|
||||
} with sexp
|
||||
;;
|
||||
val read : unit -> t option
|
||||
|
|
@ -29,6 +30,7 @@ end = struct
|
|||
ao_power : Symmetry.Xyz.t array;
|
||||
ao_coef : AO_coef.t array;
|
||||
ao_expo : AO_expo.t array;
|
||||
ao_cartesian : bool;
|
||||
} with sexp
|
||||
;;
|
||||
|
||||
|
|
@ -93,6 +95,15 @@ end = struct
|
|||
|> Array.map ~f:AO_expo.of_float
|
||||
;;
|
||||
|
||||
let read_ao_cartesian () =
|
||||
if not (Ezfio.has_ao_basis_ao_cartesian ()) then
|
||||
get_default "ao_cartesian"
|
||||
|> Bool.of_string
|
||||
|> Ezfio.set_ao_basis_ao_cartesian
|
||||
;
|
||||
Ezfio.get_ao_basis_ao_cartesian ()
|
||||
;;
|
||||
|
||||
let to_long_basis b =
|
||||
let ao_num = AO_number.to_int b.ao_num in
|
||||
let gto_array = Array.init (AO_number.to_int b.ao_num)
|
||||
|
|
@ -154,6 +165,7 @@ end = struct
|
|||
ao_power ;
|
||||
ao_coef ;
|
||||
ao_expo ;
|
||||
ao_cartesian ;
|
||||
} = b
|
||||
in
|
||||
write_md5 b ;
|
||||
|
|
@ -173,6 +185,7 @@ end = struct
|
|||
ao_power = read_ao_power ();
|
||||
ao_coef = read_ao_coef () ;
|
||||
ao_expo = read_ao_expo () ;
|
||||
ao_cartesian = read_ao_cartesian () ;
|
||||
}
|
||||
in
|
||||
to_md5 result
|
||||
|
|
@ -204,7 +217,11 @@ Name of the AO basis ::
|
|||
|
||||
ao_basis = %s
|
||||
|
||||
Basis set ::
|
||||
Cartesian coordinates (6d,10f,...) ::
|
||||
|
||||
ao_cartesian = %s
|
||||
|
||||
Basis set (read-only) ::
|
||||
|
||||
%s
|
||||
|
||||
|
|
@ -215,12 +232,14 @@ Basis set ::
|
|||
%s
|
||||
======= ========= ===========
|
||||
|
||||
" (AO_basis_name.to_string b.ao_basis)
|
||||
" (AO_basis_name.to_string b.ao_basis)
|
||||
(Bool.to_string b.ao_cartesian)
|
||||
(Basis.to_string short_basis
|
||||
|> String.split ~on:'\n'
|
||||
|> List.map ~f:(fun x-> " "^x)
|
||||
|> String.concat ~sep:"\n"
|
||||
|> String.split ~on:'\n'
|
||||
|> List.map ~f:(fun x-> " "^x)
|
||||
|> String.concat ~sep:"\n"
|
||||
) print_sym
|
||||
|
||||
|> Rst_string.of_string
|
||||
;;
|
||||
|
||||
|
|
@ -232,7 +251,7 @@ Basis set ::
|
|||
| [] -> failwith "Error in basis set"
|
||||
| line :: tail ->
|
||||
let line = String.strip line in
|
||||
if line = "Basis set ::" then
|
||||
if line = "Basis set (read-only) ::" then
|
||||
String.concat tail ~sep:"\n"
|
||||
else
|
||||
extract_basis tail
|
||||
|
|
@ -250,6 +269,7 @@ ao_nucl = %s
|
|||
ao_power = %s
|
||||
ao_coef = %s
|
||||
ao_expo = %s
|
||||
ao_cartesian = %s
|
||||
md5 = %s
|
||||
"
|
||||
(AO_basis_name.to_string b.ao_basis)
|
||||
|
|
@ -265,6 +285,7 @@ md5 = %s
|
|||
|> String.concat ~sep:", ")
|
||||
(b.ao_expo |> Array.to_list |> List.map ~f:AO_expo.to_string
|
||||
|> String.concat ~sep:", ")
|
||||
(b.ao_cartesian |> Bool.to_string)
|
||||
(to_md5 b |> MD5.to_string )
|
||||
|
||||
;;
|
||||
|
|
|
|||
|
|
@ -10,7 +10,7 @@ let of_basis b =
|
|||
begin
|
||||
let new_accu =
|
||||
Symmetry.Xyz.of_symmetry g.Gto.sym
|
||||
|> List.map ~f:(fun x-> (x,g,n))
|
||||
|> List.rev_map ~f:(fun x-> (x,g,n))
|
||||
in
|
||||
do_work (new_accu@accu) tail
|
||||
end
|
||||
|
|
|
|||
|
|
@ -13,17 +13,18 @@ LIBS=
|
|||
PKGS=
|
||||
OCAMLCFLAGS="-g -warn-error A"
|
||||
OCAMLBUILD=ocamlbuild -j 0 -syntax camlp4o -cflags $(OCAMLCFLAGS) -lflags $(OCAMLCFLAGS)
|
||||
MLFILES=$(wildcard *.ml) ezfio.ml Qptypes.ml Input_auto_generated.ml qp_edit.ml
|
||||
MLIFILES=$(wildcard *.mli)
|
||||
MLFILES=$(wildcard *.ml) ezfio.ml Qptypes.ml Input_auto_generated.ml qp_edit.ml
|
||||
MLIFILES=$(wildcard *.mli) git
|
||||
ALL_TESTS=$(patsubst %.ml,%.byte,$(wildcard test_*.ml))
|
||||
ALL_EXE=$(patsubst %.ml,%.native,$(wildcard qp_*.ml)) qp_edit.native
|
||||
|
||||
.PHONY: executables default remake_executables
|
||||
|
||||
|
||||
default: $(ALL_TESTS) $(ALL_EXE) .gitignore
|
||||
default: $(ALL_EXE) .gitignore
|
||||
tests: $(ALL_TESTS)
|
||||
|
||||
.gitignore: $(MLFILES)
|
||||
.gitignore: $(MLFILES) $(MLIFILES)
|
||||
@for i in .gitignore ezfio.ml Qptypes.ml Git.ml qptypes_generator.byte _build $(ALL_EXE) $(ALL_TESTS) \
|
||||
$(patsubst %.ml,%,$(wildcard test_*.ml)) $(patsubst %.ml,%,$(wildcard qp_*.ml)) \
|
||||
$(shell grep Input Input_auto_generated.ml | awk '{print $$2 ".ml"}') \
|
||||
|
|
@ -69,8 +70,10 @@ ezfio.ml: ${QP_ROOT}/install/EZFIO/Ocaml/ezfio.ml
|
|||
qptypes_generator.byte: qptypes_generator.ml
|
||||
$(OCAMLBUILD) qptypes_generator.byte -use-ocamlfind
|
||||
|
||||
Git.ml Qptypes.ml: qptypes_generator.byte
|
||||
Qptypes.ml: qptypes_generator.byte
|
||||
./qptypes_generator.byte > Qptypes.ml
|
||||
|
||||
git:
|
||||
./create_git_sha1.sh
|
||||
|
||||
${QP_ROOT}/install/EZFIO/Ocaml/ezfio.ml:
|
||||
|
|
|
|||
273
ocaml/Pseudo.ml
Normal file
273
ocaml/Pseudo.ml
Normal file
|
|
@ -0,0 +1,273 @@
|
|||
open Core.Std
|
||||
open Qptypes
|
||||
|
||||
|
||||
module Primitive_local : sig
|
||||
|
||||
type t = {
|
||||
expo : AO_expo.t ;
|
||||
r_power : R_power.t ;
|
||||
} with sexp
|
||||
|
||||
val of_expo_r_power : AO_expo.t -> R_power.t -> t
|
||||
val to_string : t -> string
|
||||
|
||||
end = struct
|
||||
|
||||
type t = {
|
||||
expo : AO_expo.t ;
|
||||
r_power : R_power.t ;
|
||||
} with sexp
|
||||
|
||||
let of_expo_r_power dz n =
|
||||
{ expo = dz ; r_power = n }
|
||||
|
||||
let to_string p =
|
||||
Printf.sprintf "(%d, %f)"
|
||||
(R_power.to_int p.r_power)
|
||||
(AO_expo.to_float p.expo)
|
||||
end
|
||||
|
||||
|
||||
module Primitive_non_local : sig
|
||||
|
||||
type t = {
|
||||
expo : AO_expo.t ;
|
||||
r_power : R_power.t ;
|
||||
proj : Positive_int.t
|
||||
} with sexp
|
||||
|
||||
val of_proj_expo_r_power : Positive_int.t -> AO_expo.t -> R_power.t -> t
|
||||
val to_string : t -> string
|
||||
|
||||
end = struct
|
||||
|
||||
type t = {
|
||||
expo : AO_expo.t ;
|
||||
r_power : R_power.t ;
|
||||
proj : Positive_int.t
|
||||
} with sexp
|
||||
|
||||
let of_proj_expo_r_power p dz n =
|
||||
{ expo = dz ; r_power = n ; proj = p }
|
||||
|
||||
let to_string p =
|
||||
Printf.sprintf "(%d, %f, %d)"
|
||||
(R_power.to_int p.r_power)
|
||||
(AO_expo.to_float p.expo)
|
||||
(Positive_int.to_int p.proj)
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
type t = {
|
||||
element : Element.t ;
|
||||
n_elec : Positive_int.t ;
|
||||
local : (Primitive_local.t * AO_coef.t ) list ;
|
||||
non_local : (Primitive_non_local.t * AO_coef.t ) list
|
||||
} with sexp
|
||||
|
||||
let empty e =
|
||||
{ element = e;
|
||||
n_elec = Positive_int.of_int 0;
|
||||
local = [];
|
||||
non_local = [];
|
||||
}
|
||||
|
||||
(** Transform the local component of the pseudopotential to a string *)
|
||||
let to_string_local = function
|
||||
| [] -> ""
|
||||
| t ->
|
||||
"Local component:" ::
|
||||
( Printf.sprintf "%20s %8s %20s" "Coeff." "r^n" "Exp." ) ::
|
||||
( List.map t ~f:(fun (l,c) -> Printf.sprintf "%20f %8d %20f"
|
||||
(AO_coef.to_float c)
|
||||
(R_power.to_int l.Primitive_local.r_power)
|
||||
(AO_expo.to_float l.Primitive_local.expo)
|
||||
) )
|
||||
|> String.concat ~sep:"\n"
|
||||
|
||||
|
||||
(** Transform the non-local component of the pseudopotential to a string *)
|
||||
let to_string_non_local = function
|
||||
| [] -> ""
|
||||
| t ->
|
||||
"Non-local component:" ::
|
||||
( Printf.sprintf "%20s %8s %20s %8s" "Coeff." "r^n" "Exp." "Proj") ::
|
||||
( List.map t ~f:(fun (l,c) ->
|
||||
let p =
|
||||
Positive_int.to_int l.Primitive_non_local.proj
|
||||
in
|
||||
Printf.sprintf "%20f %8d %20f |%d><%d|"
|
||||
(AO_coef.to_float c)
|
||||
(R_power.to_int l.Primitive_non_local.r_power)
|
||||
(AO_expo.to_float l.Primitive_non_local.expo)
|
||||
p p
|
||||
) )
|
||||
|> String.concat ~sep:"\n"
|
||||
|
||||
(** Transform the Pseudopotential to a string *)
|
||||
let to_string t =
|
||||
|
||||
Printf.sprintf "%s %d electrons removed"
|
||||
(Element.to_string t.element)
|
||||
(Positive_int.to_int t.n_elec)
|
||||
:: to_string_local t.local
|
||||
:: to_string_non_local t.non_local
|
||||
:: []
|
||||
|> List.filter ~f:(fun x -> x <> "")
|
||||
|> String.concat ~sep:"\n"
|
||||
|
||||
|
||||
(** Find an element in the file *)
|
||||
let find in_channel element =
|
||||
In_channel.seek in_channel 0L;
|
||||
|
||||
let element_read, old_pos =
|
||||
ref Element.X,
|
||||
ref (In_channel.pos in_channel)
|
||||
in
|
||||
while !element_read <> element
|
||||
do
|
||||
let buffer =
|
||||
old_pos := In_channel.pos in_channel;
|
||||
match In_channel.input_line in_channel with
|
||||
| Some line -> String.split ~on:' ' line
|
||||
|> List.hd_exn
|
||||
| None -> ""
|
||||
in
|
||||
try
|
||||
element_read := Element.of_string buffer
|
||||
with
|
||||
| Element.ElementError _ -> ()
|
||||
done ;
|
||||
In_channel.seek in_channel !old_pos;
|
||||
!element_read
|
||||
|
||||
|
||||
(** Read the Pseudopotential in GAMESS format *)
|
||||
let read_element in_channel element =
|
||||
ignore (find in_channel element);
|
||||
|
||||
let rec read result =
|
||||
match In_channel.input_line in_channel with
|
||||
| None -> result
|
||||
| Some line ->
|
||||
if (String.strip line = "") then
|
||||
result
|
||||
else
|
||||
read (line::result)
|
||||
in
|
||||
|
||||
let data =
|
||||
read []
|
||||
|> List.rev
|
||||
in
|
||||
|
||||
let debug_data =
|
||||
String.concat ~sep:"\n" data
|
||||
in
|
||||
|
||||
let decode_first_line = function
|
||||
| first_line :: rest ->
|
||||
begin
|
||||
let first_line_split =
|
||||
String.split first_line ~on:' '
|
||||
|> List.filter ~f:(fun x -> (String.strip x) <> "")
|
||||
in
|
||||
match first_line_split with
|
||||
| e :: "GEN" :: n :: p ->
|
||||
{ element = Element.of_string e ;
|
||||
n_elec = Int.of_string n |> Positive_int.of_int ;
|
||||
local = [] ;
|
||||
non_local = []
|
||||
}, rest
|
||||
| _ -> failwith (
|
||||
Printf.sprintf "Unable to read Pseudopotential : \n%s\n"
|
||||
debug_data )
|
||||
end
|
||||
| _ -> failwith ("Error reading pseudopotential\n"^debug_data)
|
||||
in
|
||||
|
||||
let rec loop create_primitive accu = function
|
||||
| (0,rest) -> List.rev accu, rest
|
||||
| (n,line::rest) ->
|
||||
begin
|
||||
match
|
||||
String.split line ~on:' '
|
||||
|> List.filter ~f:(fun x -> String.strip x <> "")
|
||||
with
|
||||
| c :: i :: e :: [] ->
|
||||
let i =
|
||||
Int.of_string i
|
||||
in
|
||||
let elem =
|
||||
( create_primitive
|
||||
(Float.of_string e |> AO_expo.of_float)
|
||||
(i-2 |> R_power.of_int),
|
||||
Float.of_string c |> AO_coef.of_float
|
||||
)
|
||||
in
|
||||
loop create_primitive (elem::accu) (n-1, rest)
|
||||
| _ -> failwith ("Error reading pseudopotential\n"^debug_data)
|
||||
end
|
||||
| _ -> failwith ("Error reading pseudopotential\n"^debug_data)
|
||||
in
|
||||
|
||||
let decode_local (pseudo,data) =
|
||||
let decode_local_n n rest =
|
||||
let result, rest =
|
||||
loop Primitive_local.of_expo_r_power [] (Positive_int.to_int n,rest)
|
||||
in
|
||||
{ pseudo with local = result }, rest
|
||||
in
|
||||
match data with
|
||||
| n :: rest ->
|
||||
let n =
|
||||
String.strip n
|
||||
|> Int.of_string
|
||||
|> Positive_int.of_int
|
||||
in
|
||||
decode_local_n n rest
|
||||
| _ -> failwith ("Unable to read (non-)local pseudopotential\n"^debug_data)
|
||||
in
|
||||
|
||||
let decode_non_local (pseudo,data) =
|
||||
let decode_non_local_n proj n (pseudo,data) =
|
||||
let result, rest =
|
||||
loop (Primitive_non_local.of_proj_expo_r_power proj)
|
||||
[] (Positive_int.to_int n, data)
|
||||
in
|
||||
{ pseudo with non_local = pseudo.non_local @ result }, rest
|
||||
in
|
||||
let rec new_proj (pseudo,data) proj =
|
||||
match data with
|
||||
| n :: rest ->
|
||||
let n =
|
||||
String.strip n
|
||||
|> Int.of_string
|
||||
|> Positive_int.of_int
|
||||
in
|
||||
let result =
|
||||
decode_non_local_n proj n (pseudo,rest)
|
||||
and proj_next =
|
||||
(Positive_int.to_int proj)+1
|
||||
|> Positive_int.of_int
|
||||
in
|
||||
new_proj result proj_next
|
||||
| _ -> pseudo
|
||||
in
|
||||
new_proj (pseudo,data) (Positive_int.of_int 0)
|
||||
in
|
||||
|
||||
decode_first_line data
|
||||
|> decode_local
|
||||
|> decode_non_local
|
||||
|
||||
|
||||
|
||||
|
||||
include To_md5
|
||||
let to_md5 = to_md5 sexp_of_t
|
||||
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
open Core.Std;;
|
||||
open Core.Std
|
||||
|
||||
(*
|
||||
let rec transpose = function
|
||||
|
|
@ -24,5 +24,21 @@ let input_to_sexp s =
|
|||
print_endline ("("^result^")");
|
||||
"("^result^")"
|
||||
|> Sexp.of_string
|
||||
;;
|
||||
|
||||
let rmdir dirname =
|
||||
let rec remove_one dir =
|
||||
Sys.chdir dir;
|
||||
Sys.readdir "."
|
||||
|> Array.iter ~f:(fun x ->
|
||||
match (Sys.is_directory x, Sys.is_file x) with
|
||||
| (`Yes, _) -> remove_one x
|
||||
| (_, `Yes) -> Sys.remove x
|
||||
| _ -> failwith ("Unable to remove file "^x^".")
|
||||
);
|
||||
Sys.chdir "..";
|
||||
Unix.rmdir dir
|
||||
in
|
||||
remove_one dirname
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
open Qptypes;;
|
||||
open Core.Std;;
|
||||
open Qptypes
|
||||
open Core.Std
|
||||
|
||||
type t = S|P|D|F|G|H|I|J|K|L with sexp
|
||||
|
||||
|
|
@ -53,7 +53,7 @@ let to_l = function
|
|||
| J -> Positive_int.of_int 7
|
||||
| K -> Positive_int.of_int 8
|
||||
| L -> Positive_int.of_int 9
|
||||
;;
|
||||
|
||||
|
||||
let of_l i =
|
||||
let i = Positive_int.to_int i in
|
||||
|
|
@ -69,10 +69,10 @@ let of_l i =
|
|||
| 8 -> K
|
||||
| 9 -> L
|
||||
| x -> raise (Failure ("Symmetry should be S|P|D|F|G|H|I|J|K|L"))
|
||||
;;
|
||||
|
||||
|
||||
type st = t
|
||||
;;
|
||||
|
||||
|
||||
module Xyz = struct
|
||||
type t = { x: Positive_int.t ;
|
||||
|
|
@ -119,7 +119,7 @@ module Xyz = struct
|
|||
{ x=Positive_int.of_int 0 ;
|
||||
y=Positive_int.of_int 0 ;
|
||||
z=Positive_int.of_int 0 } ""
|
||||
;;
|
||||
|
||||
|
||||
(** Transforms an XYZ triplet to a string *)
|
||||
let to_string t =
|
||||
|
|
@ -139,7 +139,7 @@ module Xyz = struct
|
|||
let result = (x^y^z) in
|
||||
if (result = "") then "s"
|
||||
else result
|
||||
;;
|
||||
|
||||
|
||||
(** Returns the l quantum number from a XYZ powers triplet *)
|
||||
let get_l t =
|
||||
|
|
@ -147,7 +147,7 @@ module Xyz = struct
|
|||
and y = Positive_int.to_int t.y
|
||||
and z = Positive_int.to_int t.z
|
||||
in Positive_int.of_int (x+y+z)
|
||||
;;
|
||||
|
||||
|
||||
(** Returns a list of XYZ powers for a given symmetry *)
|
||||
let of_symmetry sym =
|
||||
|
|
@ -178,10 +178,11 @@ module Xyz = struct
|
|||
in
|
||||
create_x [] { x=(to_l sym) ; y=Positive_int.of_int 0 ;
|
||||
z=Positive_int.of_int 0 }
|
||||
;;
|
||||
|> List.rev
|
||||
|
||||
|
||||
(** Returns the symmetry corresponding to the XYZ triplet *)
|
||||
let to_symmetry sym = of_l (get_l sym)
|
||||
;;
|
||||
|
||||
end
|
||||
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
open Qputils;;
|
||||
open Qptypes;;
|
||||
open Core.Std;;
|
||||
open Qputils
|
||||
open Qptypes
|
||||
open Core.Std
|
||||
|
||||
let spec =
|
||||
let open Command.Spec in
|
||||
|
|
@ -15,11 +15,14 @@ let spec =
|
|||
~doc:"float Add dummy atoms. x * (covalent radii of the atoms)"
|
||||
+> flag "m" (optional_with_default 1 int)
|
||||
~doc:"int Spin multiplicity (2S+1) of the molecule. Default is 1."
|
||||
+> flag "p" no_arg
|
||||
~doc:" Using pseudopotentials"
|
||||
+> flag "p" (optional string)
|
||||
~doc:"string Name of the pseudopotential"
|
||||
+> flag "cart" no_arg
|
||||
~doc:" Compute AOs in the Cartesian basis set (6d, 10f, ...)"
|
||||
+> anon ("xyz_file" %: file )
|
||||
|
||||
|
||||
(** Handle dummy atoms placed on bonds *)
|
||||
let dummy_centers ~threshold ~molecule ~nuclei =
|
||||
let d =
|
||||
Molecule.distance_matrix molecule
|
||||
|
|
@ -68,6 +71,7 @@ let dummy_centers ~threshold ~molecule ~nuclei =
|
|||
)
|
||||
|
||||
|
||||
(** Returns the list of available basis sets *)
|
||||
let list_basis () =
|
||||
let basis_list =
|
||||
Qpackage.root ^ "/install/emsl/EMSL_api.py list_basis"
|
||||
|
|
@ -84,7 +88,8 @@ let list_basis () =
|
|||
|> String.concat ~sep:"\t"
|
||||
|
||||
|
||||
let run ?o b c d m p xyz_file =
|
||||
(** Run the program *)
|
||||
let run ?o b c d m p cart xyz_file =
|
||||
|
||||
(* Read molecule *)
|
||||
let molecule =
|
||||
|
|
@ -94,16 +99,15 @@ let run ?o b c d m p xyz_file =
|
|||
let dummy =
|
||||
dummy_centers ~threshold:d ~molecule ~nuclei:molecule.Molecule.nuclei
|
||||
in
|
||||
(*
|
||||
List.iter dummy ~f:(fun x ->
|
||||
Printf.printf "%s\n" (Atom.to_string ~units:Units.Angstrom x)
|
||||
);
|
||||
*)
|
||||
let nuclei =
|
||||
molecule.Molecule.nuclei @ dummy
|
||||
in
|
||||
|
||||
|
||||
(**********
|
||||
Basis set
|
||||
**********)
|
||||
|
||||
let basis_table =
|
||||
Hashtbl.Poly.create ()
|
||||
in
|
||||
|
|
@ -133,12 +137,18 @@ let run ?o b c d m p xyz_file =
|
|||
|
||||
let fetch_channel basis =
|
||||
let command =
|
||||
Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename
|
||||
Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename
|
||||
^ "." ^ basis ^ "\" \"" ^ basis ^"\""
|
||||
in
|
||||
match Sys.is_file basis with
|
||||
| `Yes ->
|
||||
In_channel.create basis
|
||||
let long_basis =
|
||||
Qpackage.root ^ "/data/basis/" ^ basis
|
||||
in
|
||||
match
|
||||
Sys.is_file basis,
|
||||
Sys.is_file long_basis
|
||||
with
|
||||
| `Yes, _ -> In_channel.create basis
|
||||
| `No , `Yes -> In_channel.create long_basis
|
||||
| _ ->
|
||||
begin
|
||||
let filename =
|
||||
|
|
@ -202,6 +212,96 @@ let run ?o b c d m p xyz_file =
|
|||
|> List.rev_map ~f:String.strip
|
||||
|> build_basis;
|
||||
|
||||
|
||||
|
||||
(***************
|
||||
Pseudopotential
|
||||
***************)
|
||||
|
||||
let pseudo_table =
|
||||
Hashtbl.Poly.create ()
|
||||
in
|
||||
|
||||
(* Open pseudo channels *)
|
||||
let pseudo_channel element =
|
||||
let key =
|
||||
Element.to_string element
|
||||
in
|
||||
Hashtbl.find pseudo_table key
|
||||
in
|
||||
let temp_filename =
|
||||
Filename.temp_file "qp_create_" ".pseudo"
|
||||
in
|
||||
let () =
|
||||
Sys.remove temp_filename
|
||||
in
|
||||
|
||||
let fetch_channel pseudo =
|
||||
let long_pseudo =
|
||||
Qpackage.root ^ "/data/pseudo/" ^ pseudo
|
||||
in
|
||||
match
|
||||
Sys.is_file pseudo,
|
||||
Sys.is_file long_pseudo
|
||||
with
|
||||
| `Yes, _ -> In_channel.create pseudo
|
||||
| `No , `Yes -> In_channel.create long_pseudo
|
||||
| _ -> failwith ("Pseudo file "^pseudo^" not found.")
|
||||
in
|
||||
|
||||
let rec build_pseudo = function
|
||||
| [] -> ()
|
||||
| elem_and_pseudo_name :: rest ->
|
||||
begin
|
||||
match (String.lsplit2 ~on:':' elem_and_pseudo_name) with
|
||||
| None -> (* Principal pseudo *)
|
||||
begin
|
||||
let pseudo =
|
||||
elem_and_pseudo_name
|
||||
in
|
||||
let new_channel =
|
||||
fetch_channel pseudo
|
||||
in
|
||||
List.iter nuclei ~f:(fun elem->
|
||||
let key =
|
||||
Element.to_string elem.Atom.element
|
||||
in
|
||||
match Hashtbl.add pseudo_table ~key:key ~data:new_channel with
|
||||
| `Ok -> ()
|
||||
| `Duplicate -> ()
|
||||
)
|
||||
end
|
||||
| Some (key, pseudo) -> (*Aux pseudo *)
|
||||
begin
|
||||
let elem =
|
||||
Element.of_string key
|
||||
and pseudo =
|
||||
String.lowercase pseudo
|
||||
in
|
||||
let key =
|
||||
Element.to_string elem
|
||||
in
|
||||
let new_channel =
|
||||
fetch_channel pseudo
|
||||
in
|
||||
begin
|
||||
match Hashtbl.add pseudo_table ~key:key ~data:new_channel with
|
||||
| `Ok -> ()
|
||||
| `Duplicate -> failwith ("Duplicate definition of pseudo for "^(Element.to_long_string elem))
|
||||
end
|
||||
end
|
||||
end;
|
||||
build_pseudo rest
|
||||
in
|
||||
let () =
|
||||
match p with
|
||||
| None -> ()
|
||||
| Some p ->
|
||||
String.split ~on:'|' p
|
||||
|> List.rev_map ~f:String.strip
|
||||
|> build_pseudo
|
||||
in
|
||||
|
||||
(* Build EZFIO File name *)
|
||||
let ezfio_file =
|
||||
match o with
|
||||
|
|
@ -216,137 +316,316 @@ let run ?o b c d m p xyz_file =
|
|||
if Sys.file_exists_exn ezfio_file then
|
||||
failwith (ezfio_file^" already exists");
|
||||
|
||||
(* Create EZFIO *)
|
||||
Ezfio.set_file ezfio_file;
|
||||
let write_file () =
|
||||
(* Create EZFIO *)
|
||||
Ezfio.set_file ezfio_file;
|
||||
|
||||
(* Write Electrons *)
|
||||
Ezfio.set_electrons_elec_alpha_num ( Elec_alpha_number.to_int
|
||||
molecule.Molecule.elec_alpha ) ;
|
||||
Ezfio.set_electrons_elec_beta_num ( Elec_beta_number.to_int
|
||||
molecule.Molecule.elec_beta ) ;
|
||||
|
||||
(* Write Nuclei *)
|
||||
let labels =
|
||||
List.map ~f:(fun x->Element.to_string x.Atom.element) nuclei
|
||||
and charges =
|
||||
List.map ~f:(fun x-> Atom.(Charge.to_float x.charge)) nuclei
|
||||
and coords =
|
||||
(List.map ~f:(fun x-> x.Atom.coord.Point3d.x) nuclei) @
|
||||
(List.map ~f:(fun x-> x.Atom.coord.Point3d.y) nuclei) @
|
||||
(List.map ~f:(fun x-> x.Atom.coord.Point3d.z) nuclei) in
|
||||
let nucl_num = (List.length labels) in
|
||||
Ezfio.set_nuclei_nucl_num nucl_num ;
|
||||
Ezfio.set_nuclei_nucl_label (Ezfio.ezfio_array_of_list
|
||||
~rank:1 ~dim:[| nucl_num |] ~data:labels);
|
||||
Ezfio.set_nuclei_nucl_charge (Ezfio.ezfio_array_of_list
|
||||
~rank:1 ~dim:[| nucl_num |] ~data:charges);
|
||||
Ezfio.set_nuclei_nucl_coord (Ezfio.ezfio_array_of_list
|
||||
~rank:2 ~dim:[| nucl_num ; 3 |] ~data:coords);
|
||||
|
||||
(* Write Basis set *)
|
||||
let basis =
|
||||
|
||||
let nmax =
|
||||
Nucl_number.get_max ()
|
||||
in
|
||||
let rec do_work (accu:(Atom.t*Nucl_number.t) list) (n:int) = function
|
||||
| [] -> accu
|
||||
| e::tail ->
|
||||
let new_accu =
|
||||
(e,(Nucl_number.of_int ~max:nmax n))::accu
|
||||
(* Write Pseudo *)
|
||||
let pseudo =
|
||||
List.map nuclei ~f:(fun x ->
|
||||
match pseudo_channel x.Atom.element with
|
||||
| Some channel -> Pseudo.read_element channel x.Atom.element
|
||||
| None -> Pseudo.empty x.Atom.element
|
||||
)
|
||||
in
|
||||
do_work new_accu (n+1) tail
|
||||
in
|
||||
let result = do_work [] 1 nuclei
|
||||
|> List.rev
|
||||
|> List.map ~f:(fun (x,i) ->
|
||||
try
|
||||
let e =
|
||||
match x.Atom.element with
|
||||
| Element.X -> Element.H
|
||||
| e -> e
|
||||
in
|
||||
Basis.read_element (basis_channel x.Atom.element) i e
|
||||
with
|
||||
| End_of_file -> failwith
|
||||
("Element "^(Element.to_string x.Atom.element)^" not found in basis set.")
|
||||
)
|
||||
|> List.concat
|
||||
in
|
||||
(* close all in_channels *)
|
||||
result
|
||||
in
|
||||
let long_basis = Long_basis.of_basis basis in
|
||||
let ao_num = List.length long_basis in
|
||||
Ezfio.set_ao_basis_ao_num ao_num;
|
||||
Ezfio.set_ao_basis_ao_basis b;
|
||||
let ao_prim_num = List.map long_basis ~f:(fun (_,g,_) -> List.length g.Gto.lc)
|
||||
and ao_nucl = List.map long_basis ~f:(fun (_,_,n) -> Nucl_number.to_int n)
|
||||
and ao_power=
|
||||
let l = List.map long_basis ~f:(fun (x,_,_) -> x) in
|
||||
(List.map l ~f:(fun t -> Positive_int.to_int Symmetry.Xyz.(t.x)) )@
|
||||
(List.map l ~f:(fun t -> Positive_int.to_int Symmetry.Xyz.(t.y)) )@
|
||||
(List.map l ~f:(fun t -> Positive_int.to_int Symmetry.Xyz.(t.z)) )
|
||||
in
|
||||
let ao_prim_num_max = List.fold ~init:0 ~f:(fun s x ->
|
||||
if x > s then x
|
||||
else s) ao_prim_num
|
||||
in
|
||||
let gtos = List.map long_basis ~f:(fun (_,x,_) -> x) in
|
||||
|
||||
let create_expo_coef ec =
|
||||
let coefs =
|
||||
begin match ec with
|
||||
| `Coefs -> List.map gtos ~f:(fun x->
|
||||
List.map x.Gto.lc ~f:(fun (_,coef) -> AO_coef.to_float coef) )
|
||||
| `Expos -> List.map gtos ~f:(fun x->
|
||||
List.map x.Gto.lc ~f:(fun (prim,_) -> AO_expo.to_float
|
||||
prim.Primitive.expo) )
|
||||
end
|
||||
let molecule =
|
||||
let n_elec_to_remove =
|
||||
List.fold pseudo ~init:0 ~f:(fun accu x ->
|
||||
accu + (Positive_int.to_int x.Pseudo.n_elec))
|
||||
in
|
||||
{ Molecule.elec_alpha =
|
||||
(Elec_alpha_number.to_int molecule.Molecule.elec_alpha)
|
||||
- n_elec_to_remove/2
|
||||
|> Elec_alpha_number.of_int;
|
||||
Molecule.elec_beta =
|
||||
(Elec_beta_number.to_int molecule.Molecule.elec_beta)
|
||||
- (n_elec_to_remove - n_elec_to_remove/2)
|
||||
|> Elec_beta_number.of_int;
|
||||
Molecule.nuclei =
|
||||
let charges =
|
||||
List.map pseudo ~f:(fun x -> Positive_int.to_int x.Pseudo.n_elec
|
||||
|> Float.of_int)
|
||||
|> Array.of_list
|
||||
in
|
||||
List.mapi molecule.Molecule.nuclei ~f:(fun i x ->
|
||||
{ x with Atom.charge = (Charge.to_float x.Atom.charge) -. charges.(i)
|
||||
|> Charge.of_float }
|
||||
)
|
||||
}
|
||||
in
|
||||
let rec get_n n accu = function
|
||||
| [] -> List.rev accu
|
||||
| h::tail ->
|
||||
let y =
|
||||
begin match List.nth h n with
|
||||
| Some x -> x
|
||||
| None -> 0.
|
||||
let nuclei =
|
||||
molecule.Molecule.nuclei @ dummy
|
||||
in
|
||||
|
||||
|
||||
(* Write Electrons *)
|
||||
Ezfio.set_electrons_elec_alpha_num ( Elec_alpha_number.to_int
|
||||
molecule.Molecule.elec_alpha ) ;
|
||||
Ezfio.set_electrons_elec_beta_num ( Elec_beta_number.to_int
|
||||
molecule.Molecule.elec_beta ) ;
|
||||
|
||||
(* Write Nuclei *)
|
||||
let labels =
|
||||
List.map ~f:(fun x->Element.to_string x.Atom.element) nuclei
|
||||
and charges =
|
||||
List.map ~f:(fun x-> Atom.(Charge.to_float x.charge)) nuclei
|
||||
and coords =
|
||||
(List.map ~f:(fun x-> x.Atom.coord.Point3d.x) nuclei) @
|
||||
(List.map ~f:(fun x-> x.Atom.coord.Point3d.y) nuclei) @
|
||||
(List.map ~f:(fun x-> x.Atom.coord.Point3d.z) nuclei) in
|
||||
let nucl_num = (List.length labels) in
|
||||
Ezfio.set_nuclei_nucl_num nucl_num ;
|
||||
Ezfio.set_nuclei_nucl_label (Ezfio.ezfio_array_of_list
|
||||
~rank:1 ~dim:[| nucl_num |] ~data:labels);
|
||||
Ezfio.set_nuclei_nucl_charge (Ezfio.ezfio_array_of_list
|
||||
~rank:1 ~dim:[| nucl_num |] ~data:charges);
|
||||
Ezfio.set_nuclei_nucl_coord (Ezfio.ezfio_array_of_list
|
||||
~rank:2 ~dim:[| nucl_num ; 3 |] ~data:coords);
|
||||
|
||||
|
||||
(* Write pseudopotential *)
|
||||
let () =
|
||||
match p with
|
||||
| None -> Ezfio.set_pseudo_do_pseudo false
|
||||
| _ -> Ezfio.set_pseudo_do_pseudo true
|
||||
in
|
||||
|
||||
let klocmax =
|
||||
List.fold pseudo ~init:0 ~f:(fun accu x ->
|
||||
let x =
|
||||
List.length x.Pseudo.local
|
||||
in
|
||||
if (x > accu) then x
|
||||
else accu
|
||||
)
|
||||
and lmax =
|
||||
List.fold pseudo ~init:0 ~f:(fun accu x ->
|
||||
let x =
|
||||
List.fold x.Pseudo.non_local ~init:0 ~f:(fun accu (x,_) ->
|
||||
let x =
|
||||
Positive_int.to_int x.Pseudo.Primitive_non_local.proj
|
||||
in
|
||||
if (x > accu) then x
|
||||
else accu
|
||||
)
|
||||
in
|
||||
if (x > accu) then x
|
||||
else accu
|
||||
)
|
||||
in
|
||||
|
||||
let kmax =
|
||||
Array.init (lmax+1) ~f:(fun i->
|
||||
List.map pseudo ~f:(fun x ->
|
||||
List.filter x.Pseudo.non_local ~f:(fun (y,_) ->
|
||||
(Positive_int.to_int y.Pseudo.Primitive_non_local.proj) = i)
|
||||
|> List.length )
|
||||
|> List.fold ~init:0 ~f:(fun accu x ->
|
||||
if accu > x then accu else x)
|
||||
)
|
||||
|> Array.fold ~init:0 ~f:(fun accu i ->
|
||||
if i > accu then i else accu)
|
||||
in
|
||||
|
||||
|
||||
let () =
|
||||
Ezfio.set_pseudo_pseudo_klocmax klocmax;
|
||||
Ezfio.set_pseudo_pseudo_kmax kmax;
|
||||
Ezfio.set_pseudo_pseudo_lmax lmax;
|
||||
let tmp_array_v_k, tmp_array_dz_k, tmp_array_n_k =
|
||||
Array.make_matrix ~dimx:klocmax ~dimy:nucl_num 0. ,
|
||||
Array.make_matrix ~dimx:klocmax ~dimy:nucl_num 0. ,
|
||||
Array.make_matrix ~dimx:klocmax ~dimy:nucl_num 0
|
||||
in
|
||||
List.iteri pseudo ~f:(fun j x ->
|
||||
List.iteri x.Pseudo.local ~f:(fun i (y,c) ->
|
||||
tmp_array_v_k.(i).(j) <- AO_coef.to_float c;
|
||||
let y, z =
|
||||
AO_expo.to_float y.Pseudo.Primitive_local.expo,
|
||||
R_power.to_int y.Pseudo.Primitive_local.r_power
|
||||
in
|
||||
tmp_array_dz_k.(i).(j) <- y;
|
||||
tmp_array_n_k.(i).(j) <- z;
|
||||
)
|
||||
);
|
||||
let concat_2d tmp_array =
|
||||
let data =
|
||||
Array.map tmp_array ~f:Array.to_list
|
||||
|> Array.to_list
|
||||
|> List.concat
|
||||
in
|
||||
Ezfio.ezfio_array_of_list ~rank:2 ~dim:[|nucl_num ; klocmax|] ~data
|
||||
in
|
||||
concat_2d tmp_array_v_k
|
||||
|> Ezfio.set_pseudo_pseudo_v_k ;
|
||||
concat_2d tmp_array_dz_k
|
||||
|> Ezfio.set_pseudo_pseudo_dz_k;
|
||||
concat_2d tmp_array_n_k
|
||||
|> Ezfio.set_pseudo_pseudo_n_k;
|
||||
|
||||
let tmp_array_v_kl, tmp_array_dz_kl, tmp_array_n_kl =
|
||||
Array.init (lmax+1) ~f:(fun _ ->
|
||||
(Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0. )),
|
||||
Array.init (lmax+1) ~f:(fun _ ->
|
||||
(Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0. )),
|
||||
Array.init (lmax+1) ~f:(fun _ ->
|
||||
(Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0 ))
|
||||
in
|
||||
List.iteri pseudo ~f:(fun j x ->
|
||||
let last_idx =
|
||||
Array.create ~len:(lmax+1) 0
|
||||
in
|
||||
List.iter x.Pseudo.non_local ~f:(fun (y,c) ->
|
||||
let k, y, z =
|
||||
Positive_int.to_int y.Pseudo.Primitive_non_local.proj,
|
||||
AO_expo.to_float y.Pseudo.Primitive_non_local.expo,
|
||||
R_power.to_int y.Pseudo.Primitive_non_local.r_power
|
||||
in
|
||||
let i =
|
||||
last_idx.(k)
|
||||
in
|
||||
tmp_array_v_kl.(k).(i).(j) <- AO_coef.to_float c;
|
||||
tmp_array_dz_kl.(k).(i).(j) <- y;
|
||||
tmp_array_n_kl.(k).(i).(j) <- z;
|
||||
last_idx.(k) <- i+1;
|
||||
)
|
||||
);
|
||||
let concat_3d tmp_array =
|
||||
let data =
|
||||
Array.map tmp_array ~f:(fun x ->
|
||||
Array.map x ~f:Array.to_list
|
||||
|> Array.to_list
|
||||
|> List.concat)
|
||||
|> Array.to_list
|
||||
|> List.concat
|
||||
in
|
||||
Ezfio.ezfio_array_of_list ~rank:3 ~dim:[|nucl_num ; kmax ; lmax+1|] ~data
|
||||
in
|
||||
concat_3d tmp_array_v_kl
|
||||
|> Ezfio.set_pseudo_pseudo_v_kl ;
|
||||
concat_3d tmp_array_dz_kl
|
||||
|> Ezfio.set_pseudo_pseudo_dz_kl ;
|
||||
concat_3d tmp_array_n_kl
|
||||
|> Ezfio.set_pseudo_pseudo_n_kl ;
|
||||
in
|
||||
|
||||
|
||||
|
||||
|
||||
(* Write Basis set *)
|
||||
let basis =
|
||||
|
||||
let nmax =
|
||||
Nucl_number.get_max ()
|
||||
in
|
||||
let rec do_work (accu:(Atom.t*Nucl_number.t) list) (n:int) = function
|
||||
| [] -> accu
|
||||
| e::tail ->
|
||||
let new_accu =
|
||||
(e,(Nucl_number.of_int ~max:nmax n))::accu
|
||||
in
|
||||
do_work new_accu (n+1) tail
|
||||
in
|
||||
let result = do_work [] 1 nuclei
|
||||
|> List.rev
|
||||
|> List.map ~f:(fun (x,i) ->
|
||||
try
|
||||
let e =
|
||||
match x.Atom.element with
|
||||
| Element.X -> Element.H
|
||||
| e -> e
|
||||
in
|
||||
Basis.read_element (basis_channel x.Atom.element) i e
|
||||
with
|
||||
| End_of_file -> failwith
|
||||
("Element "^(Element.to_string x.Atom.element)^" not found in basis set.")
|
||||
)
|
||||
|> List.concat
|
||||
in
|
||||
(* close all in_channels *)
|
||||
result
|
||||
in
|
||||
let long_basis = Long_basis.of_basis basis in
|
||||
let ao_num = List.length long_basis in
|
||||
Ezfio.set_ao_basis_ao_num ao_num;
|
||||
Ezfio.set_ao_basis_ao_basis b;
|
||||
let ao_prim_num = List.map long_basis ~f:(fun (_,g,_) -> List.length g.Gto.lc)
|
||||
and ao_nucl = List.map long_basis ~f:(fun (_,_,n) -> Nucl_number.to_int n)
|
||||
and ao_power=
|
||||
let l = List.map long_basis ~f:(fun (x,_,_) -> x) in
|
||||
(List.map l ~f:(fun t -> Positive_int.to_int Symmetry.Xyz.(t.x)) )@
|
||||
(List.map l ~f:(fun t -> Positive_int.to_int Symmetry.Xyz.(t.y)) )@
|
||||
(List.map l ~f:(fun t -> Positive_int.to_int Symmetry.Xyz.(t.z)) )
|
||||
in
|
||||
let ao_prim_num_max = List.fold ~init:0 ~f:(fun s x ->
|
||||
if x > s then x
|
||||
else s) ao_prim_num
|
||||
in
|
||||
let gtos =
|
||||
List.map long_basis ~f:(fun (_,x,_) -> x)
|
||||
in
|
||||
|
||||
let create_expo_coef ec =
|
||||
let coefs =
|
||||
begin match ec with
|
||||
| `Coefs -> List.map gtos ~f:(fun x->
|
||||
List.map x.Gto.lc ~f:(fun (_,coef) -> AO_coef.to_float coef) )
|
||||
| `Expos -> List.map gtos ~f:(fun x->
|
||||
List.map x.Gto.lc ~f:(fun (prim,_) -> AO_expo.to_float
|
||||
prim.Primitive.expo) )
|
||||
end
|
||||
in
|
||||
get_n n (y::accu) tail
|
||||
in
|
||||
let rec get_n n accu = function
|
||||
| [] -> List.rev accu
|
||||
| h::tail ->
|
||||
let y =
|
||||
begin match List.nth h n with
|
||||
| Some x -> x
|
||||
| None -> 0.
|
||||
end
|
||||
in
|
||||
get_n n (y::accu) tail
|
||||
in
|
||||
let rec build accu = function
|
||||
| n when n=ao_prim_num_max -> accu
|
||||
| n -> build ( accu @ (get_n n [] coefs) ) (n+1)
|
||||
in
|
||||
build [] 0
|
||||
in
|
||||
let rec build accu = function
|
||||
| n when n=ao_prim_num_max -> accu
|
||||
| n -> build ( accu @ (get_n n [] coefs) ) (n+1)
|
||||
|
||||
let ao_coef = create_expo_coef `Coefs
|
||||
and ao_expo = create_expo_coef `Expos
|
||||
in
|
||||
build [] 0
|
||||
let () =
|
||||
Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list
|
||||
~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ;
|
||||
Ezfio.set_ao_basis_ao_nucl(Ezfio.ezfio_array_of_list
|
||||
~rank:1 ~dim:[| ao_num |] ~data:ao_nucl) ;
|
||||
Ezfio.set_ao_basis_ao_power(Ezfio.ezfio_array_of_list
|
||||
~rank:2 ~dim:[| ao_num ; 3 |] ~data:ao_power) ;
|
||||
Ezfio.set_ao_basis_ao_coef(Ezfio.ezfio_array_of_list
|
||||
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_coef) ;
|
||||
Ezfio.set_ao_basis_ao_expo(Ezfio.ezfio_array_of_list
|
||||
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_expo) ;
|
||||
Ezfio.set_ao_basis_ao_cartesian(cart);
|
||||
in
|
||||
match Input.Ao_basis.read () with
|
||||
| None -> failwith "Error in basis"
|
||||
| Some x -> Input.Ao_basis.write x
|
||||
in
|
||||
|
||||
let ao_coef = create_expo_coef `Coefs
|
||||
and ao_expo = create_expo_coef `Expos
|
||||
in
|
||||
Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list
|
||||
~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ;
|
||||
Ezfio.set_ao_basis_ao_nucl(Ezfio.ezfio_array_of_list
|
||||
~rank:1 ~dim:[| ao_num |] ~data:ao_nucl) ;
|
||||
Ezfio.set_ao_basis_ao_power(Ezfio.ezfio_array_of_list
|
||||
~rank:2 ~dim:[| ao_num ; 3 |] ~data:ao_power) ;
|
||||
Ezfio.set_ao_basis_ao_coef(Ezfio.ezfio_array_of_list
|
||||
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_coef) ;
|
||||
Ezfio.set_ao_basis_ao_expo(Ezfio.ezfio_array_of_list
|
||||
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_expo) ;
|
||||
|
||||
|
||||
(* Doesn't work... *)
|
||||
if (p) then
|
||||
begin
|
||||
Qpackage.root ^ "/scripts/pseudo/put_pseudo_in_ezfio.py " ^ ezfio_file ^ " " ^ " BFD-Pseudo"
|
||||
|> Sys.command_exn
|
||||
end;
|
||||
|
||||
match Input.Ao_basis.read () with
|
||||
| None -> failwith "Error in basis"
|
||||
| Some x -> Input.Ao_basis.write x
|
||||
let () =
|
||||
try write_file () with
|
||||
| ex ->
|
||||
begin
|
||||
begin
|
||||
match Sys.is_directory ezfio_file with
|
||||
| `Yes -> rmdir ezfio_file
|
||||
| _ -> ()
|
||||
end;
|
||||
raise ex;
|
||||
end
|
||||
in ()
|
||||
|
||||
|
||||
|
||||
|
|
@ -372,8 +651,8 @@ Otherwise, the basis set is obtained from the database.
|
|||
|
||||
" )
|
||||
spec
|
||||
(fun o b c d m p xyz_file () ->
|
||||
run ?o b c d m p xyz_file )
|
||||
(fun o b c d m p cart xyz_file () ->
|
||||
run ?o b c d m p cart xyz_file )
|
||||
|
||||
|
||||
let () =
|
||||
|
|
|
|||
|
|
@ -18,9 +18,9 @@ type keyword =
|
|||
| Mo_basis
|
||||
| Nuclei
|
||||
| Determinants
|
||||
| Perturbation
|
||||
| Pseudo
|
||||
| Integrals_bielec
|
||||
| Pseudo
|
||||
| Perturbation
|
||||
| Properties
|
||||
| Hartree_fock
|
||||
;;
|
||||
|
|
@ -33,9 +33,9 @@ let keyword_to_string = function
|
|||
| Mo_basis -> "MO basis"
|
||||
| Nuclei -> "Molecule"
|
||||
| Determinants -> "Determinants"
|
||||
| Perturbation -> "Perturbation"
|
||||
| Pseudo -> "Pseudo"
|
||||
| Integrals_bielec -> "Integrals_bielec"
|
||||
| Pseudo -> "Pseudo"
|
||||
| Perturbation -> "Perturbation"
|
||||
| Properties -> "Properties"
|
||||
| Hartree_fock -> "Hartree_fock"
|
||||
;;
|
||||
|
|
@ -88,12 +88,12 @@ let get s =
|
|||
f Determinants_by_hand.(read, to_rst)
|
||||
| Determinants ->
|
||||
f Determinants.(read, to_rst)
|
||||
| Perturbation ->
|
||||
f Perturbation.(read, to_rst)
|
||||
| Pseudo ->
|
||||
f Pseudo.(read, to_rst)
|
||||
| Integrals_bielec ->
|
||||
f Integrals_bielec.(read, to_rst)
|
||||
| Pseudo ->
|
||||
f Pseudo.(read, to_rst)
|
||||
| Perturbation ->
|
||||
f Perturbation.(read, to_rst)
|
||||
| Properties ->
|
||||
f Properties.(read, to_rst)
|
||||
| Hartree_fock ->
|
||||
|
|
@ -136,9 +136,9 @@ let set str s =
|
|||
let open Input in
|
||||
match s with
|
||||
| Determinants -> write Determinants.(of_rst, write) s
|
||||
| Perturbation -> write Perturbation.(of_rst, write) s
|
||||
| Pseudo -> write Pseudo.(of_rst, write) s
|
||||
| Integrals_bielec -> write Integrals_bielec.(of_rst, write) s
|
||||
| Pseudo -> write Pseudo.(of_rst, write) s
|
||||
| Perturbation -> write Perturbation.(of_rst, write) s
|
||||
| Properties -> write Properties.(of_rst, write) s
|
||||
| Hartree_fock -> write Hartree_fock.(of_rst, write) s
|
||||
| Electrons -> write Electrons.(of_rst, write) s
|
||||
|
|
@ -189,9 +189,9 @@ let run check_only ezfio_filename =
|
|||
Ao_basis;
|
||||
Electrons ;
|
||||
Determinants ;
|
||||
Perturbation ;
|
||||
Pseudo ;
|
||||
Integrals_bielec ;
|
||||
Pseudo ;
|
||||
Perturbation ;
|
||||
Properties ;
|
||||
Hartree_fock ;
|
||||
Mo_basis;
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
open Core.Std
|
||||
open Qptypes
|
||||
|
||||
let basis ()=
|
||||
let basis () =
|
||||
let ezfio_filename =
|
||||
Sys.argv.(1)
|
||||
in
|
||||
|
|
@ -16,9 +16,9 @@ let basis ()=
|
|||
Input.Ao_basis.to_rst basis
|
||||
|> Rst_string.to_string
|
||||
|> print_endline
|
||||
;;
|
||||
|
||||
let mo ()=
|
||||
|
||||
let mo () =
|
||||
let ezfio_filename =
|
||||
Sys.argv.(1)
|
||||
in
|
||||
|
|
@ -33,7 +33,9 @@ let mo ()=
|
|||
Input.Mo_basis.to_rst mo_coef
|
||||
|> Rst_string.to_string
|
||||
|> print_endline
|
||||
;;
|
||||
|
||||
basis ();;
|
||||
mo ();;
|
||||
|
||||
let () =
|
||||
basis ();
|
||||
mo ()
|
||||
|
||||
|
|
|
|||
|
|
@ -79,6 +79,10 @@ let input_data = "
|
|||
* AO_prim_number : int
|
||||
assert (x > 0) ;
|
||||
|
||||
* R_power : int
|
||||
assert (x >= -2) ;
|
||||
assert (x <= 8) ;
|
||||
|
||||
* Threshold : float
|
||||
assert (x >= 0.) ;
|
||||
assert (x <= 1.) ;
|
||||
|
|
@ -138,7 +142,7 @@ let input_ezfio = "
|
|||
* Det_number : int
|
||||
determinants_n_det
|
||||
1 : 100000000
|
||||
More than 100 million determinants
|
||||
More than 100 million of determinants
|
||||
|
||||
"
|
||||
;;
|
||||
|
|
|
|||
19
ocaml/test_pseudo.ml
Normal file
19
ocaml/test_pseudo.ml
Normal file
|
|
@ -0,0 +1,19 @@
|
|||
open Core.Std
|
||||
open Qputils
|
||||
open Qptypes
|
||||
|
||||
let test_module () =
|
||||
|
||||
let pseudo_channel =
|
||||
let b = "BFD" in
|
||||
In_channel.create (Qpackage.root^"/data/pseudo/"^(String.lowercase b))
|
||||
in
|
||||
|
||||
let pseudo =
|
||||
Pseudo.read_element pseudo_channel (Element.of_string "Cu")
|
||||
in
|
||||
|
||||
print_endline (Pseudo.to_string pseudo);
|
||||
;;
|
||||
|
||||
test_module ();
|
||||
15
ocaml/test_symmetry.ml
Normal file
15
ocaml/test_symmetry.ml
Normal file
|
|
@ -0,0 +1,15 @@
|
|||
open Core.Std
|
||||
open Qputils
|
||||
open Qptypes
|
||||
open Symmetry
|
||||
|
||||
let () =
|
||||
"SPDFGHIJKL"
|
||||
|> String.to_list_rev
|
||||
|> List.rev
|
||||
|> List.map ~f:of_char
|
||||
|> List.map ~f:Xyz.of_symmetry
|
||||
|> List.iter ~f:(fun x -> List.iter x ~f:(fun y -> Xyz.to_string y |> print_endline) ;
|
||||
print_newline ();)
|
||||
|
||||
|
||||
|
|
@ -2,7 +2,7 @@
|
|||
type: Threshold
|
||||
doc: Threshold on the convergence of the Hartree Fock energy
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 1.e-12
|
||||
default: 1.e-10
|
||||
|
||||
[n_it_scf_max]
|
||||
type: Strictly_positive_int
|
||||
|
|
|
|||
|
|
@ -24,5 +24,27 @@ s.data["size_max"] = "3072"
|
|||
print s
|
||||
|
||||
|
||||
s = H_apply("mrcepa")
|
||||
s.data["parameters"] = ", delta_ij_, delta_ii_,Ndet_ref, Ndet_non_ref"
|
||||
s.data["declarations"] += """
|
||||
integer, intent(in) :: Ndet_ref,Ndet_non_ref
|
||||
double precision, intent(in) :: delta_ij_(Ndet_ref,Ndet_non_ref,*)
|
||||
double precision, intent(in) :: delta_ii_(Ndet_ref,*)
|
||||
"""
|
||||
s.data["keys_work"] = "call mrcepa_dress(delta_ij_,delta_ii_,Ndet_ref,Ndet_non_ref,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
|
||||
s.data["params_post"] += ", delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref"
|
||||
s.data["params_main"] += "delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref"
|
||||
s.data["decls_main"] += """
|
||||
integer, intent(in) :: Ndet_ref,Ndet_non_ref
|
||||
double precision, intent(in) :: delta_ij_(Ndet_ref,Ndet_non_ref,*)
|
||||
double precision, intent(in) :: delta_ii_(Ndet_ref,*)
|
||||
"""
|
||||
s.data["finalization"] = ""
|
||||
s.data["copy_buffer"] = ""
|
||||
s.data["generate_psi_guess"] = ""
|
||||
s.data["size_max"] = "3072"
|
||||
# print s
|
||||
|
||||
|
||||
END_SHELL
|
||||
|
||||
|
|
|
|||
|
|
@ -26,7 +26,11 @@
|
|||
! TODO --- Test perturbatif ------
|
||||
do k=1,N_states
|
||||
lambda_pert(k,i) = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
|
||||
! TODO : i_h_psi peut sortir de la boucle?
|
||||
call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,size(psi_ref_coef,1), n_states, ihpsi_current)
|
||||
if (ihpsi_current(k) == 0.d0) then
|
||||
ihpsi_current(k) = 1.d-32
|
||||
endif
|
||||
tmp = psi_non_ref_coef(i,k)/ihpsi_current(k)
|
||||
i_pert = 0
|
||||
! Perturbation only if 1st order < 0.5 x second order
|
||||
|
|
|
|||
260
plugins/MRCC_Utils/mrcepa_dress.irp.f
Normal file
260
plugins/MRCC_Utils/mrcepa_dress.irp.f
Normal file
|
|
@ -0,0 +1,260 @@
|
|||
use omp_lib
|
||||
use bitmasks
|
||||
|
||||
subroutine mrcepa_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc,key_mask)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: i_generator,n_selected, Nint, iproc
|
||||
integer, intent(in) :: Ndet_ref, Ndet_non_ref
|
||||
double precision, intent(inout) :: delta_ij_(Ndet_ref,Ndet_non_ref,*)
|
||||
double precision, intent(inout) :: delta_ii_(Ndet_ref,*)
|
||||
|
||||
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
||||
integer :: i,j,k,l
|
||||
integer :: degree_alpha(psi_det_size)
|
||||
integer :: idx_alpha(0:psi_det_size)
|
||||
logical :: good, fullMatch
|
||||
|
||||
integer(bit_kind) :: tq(Nint,2,n_selected)
|
||||
integer :: N_tq, c_ref ,degree
|
||||
|
||||
double precision :: hIk, hla, hIl, dIk(N_states), dka(N_states), dIa(N_states)
|
||||
double precision, allocatable :: dIa_hia(:,:)
|
||||
double precision :: haj, phase, phase2
|
||||
double precision :: f(N_states), ci_inv(N_states)
|
||||
integer :: exc(0:2,2,2)
|
||||
integer :: h1,h2,p1,p2,s1,s2
|
||||
integer(bit_kind) :: tmp_det(Nint,2)
|
||||
integer(bit_kind) :: tmp_det_0(Nint,2)
|
||||
integer :: iint, ipos
|
||||
integer :: i_state, i_sd, k_sd, l_sd, i_I, i_alpha
|
||||
|
||||
integer(bit_kind),allocatable :: miniList(:,:,:)
|
||||
integer(bit_kind),intent(in) :: key_mask(Nint, 2)
|
||||
integer,allocatable :: idx_miniList(:)
|
||||
integer :: N_miniList, ni, leng
|
||||
integer(bit_kind) :: isum
|
||||
|
||||
double precision :: hia
|
||||
integer, allocatable :: index_sorted(:)
|
||||
|
||||
|
||||
leng = max(N_det_generators, N_det_non_ref)
|
||||
allocate(miniList(Nint, 2, leng), idx_miniList(leng), index_sorted(N_det))
|
||||
|
||||
!create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint)
|
||||
call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
|
||||
|
||||
if(fullMatch) then
|
||||
return
|
||||
end if
|
||||
|
||||
|
||||
call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist)
|
||||
|
||||
allocate (dIa_hia(N_states,Ndet_non_ref))
|
||||
|
||||
! |I>
|
||||
|
||||
! |alpha>
|
||||
|
||||
if(N_tq > 0) then
|
||||
call create_minilist(key_mask, psi_non_ref, miniList, idx_miniList, N_det_non_ref, N_minilist, Nint)
|
||||
end if
|
||||
|
||||
|
||||
do i_alpha=1,N_tq
|
||||
! call get_excitation_degree_vector(psi_non_ref,tq(1,1,i_alpha),degree_alpha,Nint,N_det_non_ref,idx_alpha)
|
||||
call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha)
|
||||
|
||||
integer, external :: get_index_in_psi_det_sorted_bit
|
||||
index_sorted = huge(-1)
|
||||
do j=1,idx_alpha(0)
|
||||
idx_alpha(j) = idx_miniList(idx_alpha(j))
|
||||
index_sorted( get_index_in_psi_det_sorted_bit( psi_non_ref(1,1,idx_alpha(j)), N_int ) ) = idx_alpha(j)
|
||||
end do
|
||||
|
||||
! |I>
|
||||
do i_I=1,N_det_ref
|
||||
! Find triples and quadruple grand parents
|
||||
call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,i_I),degree,Nint)
|
||||
if (degree > 4) then
|
||||
cycle
|
||||
endif
|
||||
|
||||
do i_state=1,N_states
|
||||
dIa(i_state) = 0.d0
|
||||
enddo
|
||||
|
||||
!TODO: MR
|
||||
do i_sd=1,idx_alpha(0)
|
||||
call get_excitation_degree(psi_non_ref(1,1,idx_alpha(i_sd)),tq(1,1,i_alpha),degree,Nint)
|
||||
if (degree > 2) then
|
||||
cycle
|
||||
endif
|
||||
call get_excitation(psi_non_ref(1,1,idx_alpha(i_sd)),tq(1,1,i_alpha),exc,degree,phase,Nint)
|
||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||
tmp_det_0 = 0_bit_kind
|
||||
! Hole (see list_to_bitstring)
|
||||
iint = ishft(h1-1,-bit_kind_shift) + 1
|
||||
ipos = h1-ishft((iint-1),bit_kind_shift)-1
|
||||
tmp_det_0(iint,s1) = ibset(tmp_det_0(iint,s1),ipos)
|
||||
|
||||
! Particle
|
||||
iint = ishft(p1-1,-bit_kind_shift) + 1
|
||||
ipos = p1-ishft((iint-1),bit_kind_shift)-1
|
||||
tmp_det_0(iint,s1) = ibset(tmp_det_0(iint,s1),ipos)
|
||||
if (degree == 2) then
|
||||
! Hole (see list_to_bitstring)
|
||||
iint = ishft(h2-1,-bit_kind_shift) + 1
|
||||
ipos = h2-ishft((iint-1),bit_kind_shift)-1
|
||||
tmp_det_0(iint,s2) = ibset(tmp_det_0(iint,s2),ipos)
|
||||
|
||||
! Particle
|
||||
iint = ishft(p2-1,-bit_kind_shift) + 1
|
||||
ipos = p2-ishft((iint-1),bit_kind_shift)-1
|
||||
tmp_det_0(iint,s2) = ibset(tmp_det_0(iint,s2),ipos)
|
||||
endif
|
||||
|
||||
call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(i_sd)),Nint,hia)
|
||||
|
||||
! <I| <> |alpha>
|
||||
do k_sd=1,idx_alpha(0)
|
||||
call get_excitation_degree(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),degree,Nint)
|
||||
if (degree > 2) then
|
||||
cycle
|
||||
endif
|
||||
|
||||
call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),exc,degree,phase,Nint)
|
||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||
tmp_det = 0_bit_kind
|
||||
! Hole (see list_to_bitstring)
|
||||
iint = ishft(h1-1,-bit_kind_shift) + 1
|
||||
ipos = h1-ishft((iint-1),bit_kind_shift)-1
|
||||
tmp_det(iint,s1) = ibset(tmp_det(iint,s1),ipos)
|
||||
|
||||
! Particle
|
||||
iint = ishft(p1-1,-bit_kind_shift) + 1
|
||||
ipos = p1-ishft((iint-1),bit_kind_shift)-1
|
||||
tmp_det(iint,s1) = ibset(tmp_det(iint,s1),ipos)
|
||||
if (degree == 2) then
|
||||
! Hole (see list_to_bitstring)
|
||||
iint = ishft(h2-1,-bit_kind_shift) + 1
|
||||
ipos = h2-ishft((iint-1),bit_kind_shift)-1
|
||||
tmp_det(iint,s2) = ibset(tmp_det(iint,s2),ipos)
|
||||
|
||||
! Particle
|
||||
iint = ishft(p2-1,-bit_kind_shift) + 1
|
||||
ipos = p2-ishft((iint-1),bit_kind_shift)-1
|
||||
tmp_det(iint,s2) = ibset(tmp_det(iint,s2),ipos)
|
||||
endif
|
||||
|
||||
isum = 0_bit_kind
|
||||
do iint = 1,N_int
|
||||
isum = isum + iand(tmp_det(iint,1), tmp_det_0(iint,1)) &
|
||||
+ iand(tmp_det(iint,2), tmp_det_0(iint,2))
|
||||
enddo
|
||||
|
||||
if (isum /= 0_bit_kind) then
|
||||
cycle
|
||||
endif
|
||||
|
||||
! <I| /k\ |alpha>
|
||||
! <I|H|k>
|
||||
call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),Nint,hIk)
|
||||
do i_state=1,N_states
|
||||
dIk(i_state) = hIk * lambda_mrcc(i_state,idx_alpha(k_sd))
|
||||
enddo
|
||||
! |l> = Exc(k -> alpha) |I>
|
||||
call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree,phase,Nint)
|
||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||
do k=1,N_int
|
||||
tmp_det(k,1) = psi_ref(k,1,i_I)
|
||||
tmp_det(k,2) = psi_ref(k,2,i_I)
|
||||
enddo
|
||||
! Hole (see list_to_bitstring)
|
||||
iint = ishft(h1-1,-bit_kind_shift) + 1
|
||||
ipos = h1-ishft((iint-1),bit_kind_shift)-1
|
||||
tmp_det(iint,s1) = ibclr(tmp_det(iint,s1),ipos)
|
||||
|
||||
! Particle
|
||||
iint = ishft(p1-1,-bit_kind_shift) + 1
|
||||
ipos = p1-ishft((iint-1),bit_kind_shift)-1
|
||||
tmp_det(iint,s1) = ibset(tmp_det(iint,s1),ipos)
|
||||
if (degree == 2) then
|
||||
! Hole (see list_to_bitstring)
|
||||
iint = ishft(h2-1,-bit_kind_shift) + 1
|
||||
ipos = h2-ishft((iint-1),bit_kind_shift)-1
|
||||
tmp_det(iint,s2) = ibclr(tmp_det(iint,s2),ipos)
|
||||
|
||||
! Particle
|
||||
iint = ishft(p2-1,-bit_kind_shift) + 1
|
||||
ipos = p2-ishft((iint-1),bit_kind_shift)-1
|
||||
tmp_det(iint,s2) = ibset(tmp_det(iint,s2),ipos)
|
||||
endif
|
||||
|
||||
! <I| \l/ |alpha>
|
||||
do i_state=1,N_states
|
||||
dka(i_state) = 0.d0
|
||||
enddo
|
||||
|
||||
|
||||
! l_sd = index_sorted( get_index_in_psi_det_sorted_bit( tmp_det, N_int ) )
|
||||
! call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,l_sd),exc,degree,phase2,Nint)
|
||||
! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,l_sd),Nint,hIl)
|
||||
! do i_state=1,N_states
|
||||
! dka(i_state) = hIl * lambda_mrcc(i_state,l_sd) * phase * phase2
|
||||
! enddo
|
||||
|
||||
do l_sd=1,idx_alpha(0)
|
||||
call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint)
|
||||
if (degree == 0) then
|
||||
call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint)
|
||||
call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hIl)
|
||||
do i_state=1,N_states
|
||||
dka(i_state) = hIl * lambda_mrcc(i_state,idx_alpha(l_sd)) * phase * phase2
|
||||
enddo
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
do i_state=1,N_states
|
||||
dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do i_state=1,N_states
|
||||
ci_inv(i_state) = 1.d0/psi_ref_coef(i_I,i_state)
|
||||
enddo
|
||||
|
||||
k_sd = idx_alpha(i_sd)
|
||||
do i_state=1,N_states
|
||||
dIa_hia(i_state,k_sd) = dIa(i_state) * hia
|
||||
enddo
|
||||
|
||||
call omp_set_lock( psi_ref_lock(i_I) )
|
||||
do i_state=1,N_states
|
||||
delta_ij_(i_I,k_sd,i_state) += dIa_hia(i_state,k_sd)
|
||||
|
||||
if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5)then
|
||||
delta_ii_(i_I,i_state) -= dIa_hia(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef(k_sd,i_state)
|
||||
else
|
||||
delta_ii_(i_I,i_state) = 0.d0
|
||||
endif
|
||||
enddo
|
||||
call omp_unset_lock( psi_ref_lock(i_I) )
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
deallocate (dIa_hia,index_sorted)
|
||||
deallocate(miniList, idx_miniList)
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
97
plugins/MRCC_Utils/mrcepa_general.irp.f
Normal file
97
plugins/MRCC_Utils/mrcepa_general.irp.f
Normal file
|
|
@ -0,0 +1,97 @@
|
|||
subroutine run_mrcepa
|
||||
implicit none
|
||||
call set_generators_bitmasks_as_holes_and_particles
|
||||
call mrcepa_iterations
|
||||
end
|
||||
|
||||
subroutine mrcepa_iterations
|
||||
implicit none
|
||||
|
||||
integer :: i,j
|
||||
|
||||
double precision :: E_new, E_old, delta_e
|
||||
integer :: iteration,i_oscillations
|
||||
double precision :: E_past(4)
|
||||
E_new = 0.d0
|
||||
delta_E = 1.d0
|
||||
iteration = 0
|
||||
j = 1
|
||||
i_oscillations = 0
|
||||
do while (delta_E > 1.d-7)
|
||||
iteration += 1
|
||||
print *, '==========================='
|
||||
print *, 'MRCEPA Iteration', iteration
|
||||
print *, '==========================='
|
||||
print *, ''
|
||||
E_old = sum(ci_energy_dressed)
|
||||
call write_double(6,ci_energy_dressed(1),"MRCEPA energy")
|
||||
call diagonalize_ci_dressed
|
||||
E_new = sum(ci_energy_dressed)
|
||||
delta_E = dabs(E_new - E_old)
|
||||
|
||||
E_past(j) = E_new
|
||||
j +=1
|
||||
if(j>4)then
|
||||
j=1
|
||||
endif
|
||||
if(iteration > 4) then
|
||||
if(delta_E > 1.d-10)then
|
||||
if(dabs(E_past(1) - E_past(3)) .le. delta_E .and. dabs(E_past(2) - E_past(4)).le. delta_E)then
|
||||
print*,'OSCILLATIONS !!!'
|
||||
oscillations = .True.
|
||||
i_oscillations +=1
|
||||
lambda_mrcc_tmp = lambda_mrcc
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
call save_wavefunction
|
||||
! if (i_oscillations > 5) then
|
||||
! exit
|
||||
! endif
|
||||
if (iteration > 200) then
|
||||
exit
|
||||
endif
|
||||
print*,'------------'
|
||||
print*,'VECTOR'
|
||||
do i = 1, N_det_ref
|
||||
print*,''
|
||||
print*,'psi_ref_coef(i,1) = ',psi_ref_coef(i,1)
|
||||
print*,'delta_ii(i,1) = ',delta_ii(i,1)
|
||||
enddo
|
||||
print*,'------------'
|
||||
enddo
|
||||
call write_double(6,ci_energy_dressed(1),"Final MRCEPA energy")
|
||||
call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
|
||||
call save_wavefunction
|
||||
|
||||
end
|
||||
|
||||
subroutine set_generators_bitmasks_as_holes_and_particles
|
||||
implicit none
|
||||
integer :: i,k
|
||||
do k = 1, N_generators_bitmask
|
||||
do i = 1, N_int
|
||||
! Pure single part
|
||||
generators_bitmask(i,1,1,k) = holes_operators(i,1) ! holes for pure single exc alpha
|
||||
generators_bitmask(i,1,2,k) = particles_operators(i,1) ! particles for pure single exc alpha
|
||||
generators_bitmask(i,2,1,k) = holes_operators(i,2) ! holes for pure single exc beta
|
||||
generators_bitmask(i,2,2,k) = particles_operators(i,2) ! particles for pure single exc beta
|
||||
|
||||
! Double excitation
|
||||
generators_bitmask(i,1,3,k) = holes_operators(i,1) ! holes for first single exc alpha
|
||||
generators_bitmask(i,1,4,k) = particles_operators(i,1) ! particles for first single exc alpha
|
||||
generators_bitmask(i,2,3,k) = holes_operators(i,2) ! holes for first single exc beta
|
||||
generators_bitmask(i,2,4,k) = particles_operators(i,2) ! particles for first single exc beta
|
||||
|
||||
generators_bitmask(i,1,5,k) = holes_operators(i,1) ! holes for second single exc alpha
|
||||
generators_bitmask(i,1,6,k) = particles_operators(i,1) ! particles for second single exc alpha
|
||||
generators_bitmask(i,2,5,k) = holes_operators(i,2) ! holes for second single exc beta
|
||||
generators_bitmask(i,2,6,k) = particles_operators(i,2) ! particles for second single exc beta
|
||||
|
||||
enddo
|
||||
enddo
|
||||
touch generators_bitmask
|
||||
|
||||
|
||||
|
||||
end
|
||||
196
plugins/Molden/aos.irp.f
Normal file
196
plugins/Molden/aos.irp.f
Normal file
|
|
@ -0,0 +1,196 @@
|
|||
BEGIN_PROVIDER [ character*(128), ao_l_char, (ao_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! ao_l = l value of the AO: a+b+c in x^a y^b z^c
|
||||
END_DOC
|
||||
integer :: i
|
||||
do i=1,ao_num
|
||||
ao_l_char(i) = l_to_character(ao_l(i))
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ character*(128), l_to_character, (0:4)]
|
||||
BEGIN_DOC
|
||||
! character corresponding to the "L" value of an AO orbital
|
||||
END_DOC
|
||||
implicit none
|
||||
l_to_character(0)='S'
|
||||
l_to_character(1)='P'
|
||||
l_to_character(2)='D'
|
||||
l_to_character(3)='F'
|
||||
l_to_character(4)='G'
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, Nucl_N_Aos, (nucl_num)]
|
||||
&BEGIN_PROVIDER [ integer, N_AOs_max ]
|
||||
implicit none
|
||||
integer :: i
|
||||
BEGIN_DOC
|
||||
! Number of AOs per atom
|
||||
END_DOC
|
||||
Nucl_N_Aos = 0
|
||||
do i = 1, ao_num
|
||||
Nucl_N_Aos(ao_nucl(i)) +=1
|
||||
enddo
|
||||
N_AOs_max = maxval(Nucl_N_Aos)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, Nucl_Aos, (nucl_num,N_AOs_max)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! List of AOs attached on each atom
|
||||
END_DOC
|
||||
integer :: i
|
||||
integer, allocatable :: nucl_tmp(:)
|
||||
allocate(nucl_tmp(nucl_num))
|
||||
nucl_tmp = 0
|
||||
Nucl_Aos = 0
|
||||
do i = 1, ao_num
|
||||
nucl_tmp(ao_nucl(i))+=1
|
||||
Nucl_Aos(ao_nucl(i),nucl_tmp(ao_nucl(i))) = i
|
||||
enddo
|
||||
deallocate(nucl_tmp)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, Nucl_list_shell_Aos, (nucl_num,N_AOs_max)]
|
||||
&BEGIN_PROVIDER [ integer, Nucl_num_shell_Aos, (nucl_num)]
|
||||
implicit none
|
||||
integer :: i,j,k
|
||||
BEGIN_DOC
|
||||
! Index of the shell type Aos and of the corresponding Aos
|
||||
! Per convention, for P,D,F and G AOs, we take the index
|
||||
! of the AO with the the corresponding power in the "X" axis
|
||||
END_DOC
|
||||
do i = 1, nucl_num
|
||||
Nucl_num_shell_Aos(i) = 0
|
||||
|
||||
do j = 1, Nucl_N_Aos(i)
|
||||
if(ao_l(Nucl_Aos(i,j))==0)then
|
||||
! S type function
|
||||
Nucl_num_shell_Aos(i)+=1
|
||||
Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
|
||||
elseif(ao_l(Nucl_Aos(i,j))==1)then
|
||||
! P type function
|
||||
if(ao_power(Nucl_Aos(i,j),1)==1)then
|
||||
Nucl_num_shell_Aos(i)+=1
|
||||
Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
|
||||
endif
|
||||
elseif(ao_l(Nucl_Aos(i,j))==2)then
|
||||
! D type function
|
||||
if(ao_power(Nucl_Aos(i,j),1)==2)then
|
||||
Nucl_num_shell_Aos(i)+=1
|
||||
Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
|
||||
endif
|
||||
elseif(ao_l(Nucl_Aos(i,j))==3)then
|
||||
! F type function
|
||||
if(ao_power(Nucl_Aos(i,j),1)==3)then
|
||||
Nucl_num_shell_Aos(i)+=1
|
||||
Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
|
||||
endif
|
||||
elseif(ao_l(Nucl_Aos(i,j))==4)then
|
||||
! G type function
|
||||
if(ao_power(Nucl_Aos(i,j),1)==4)then
|
||||
Nucl_num_shell_Aos(i)+=1
|
||||
Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
|
||||
endif
|
||||
endif
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ character*(4), ao_l_char_space, (ao_num) ]
|
||||
implicit none
|
||||
integer :: i
|
||||
character*(4) :: give_ao_character_space
|
||||
do i=1,ao_num
|
||||
|
||||
if(ao_l(i)==0)then
|
||||
! S type AO
|
||||
give_ao_character_space = 'S '
|
||||
elseif(ao_l(i) == 1)then
|
||||
! P type AO
|
||||
if(ao_power(i,1)==1)then
|
||||
give_ao_character_space = 'X '
|
||||
elseif(ao_power(i,2) == 1)then
|
||||
give_ao_character_space = 'Y '
|
||||
else
|
||||
give_ao_character_space = 'Z '
|
||||
endif
|
||||
elseif(ao_l(i) == 2)then
|
||||
! D type AO
|
||||
if(ao_power(i,1)==2)then
|
||||
give_ao_character_space = 'XX '
|
||||
elseif(ao_power(i,2) == 2)then
|
||||
give_ao_character_space = 'YY '
|
||||
elseif(ao_power(i,3) == 2)then
|
||||
give_ao_character_space = 'ZZ '
|
||||
elseif(ao_power(i,1) == 1 .and. ao_power(i,2) == 1)then
|
||||
give_ao_character_space = 'XY '
|
||||
elseif(ao_power(i,1) == 1 .and. ao_power(i,3) == 1)then
|
||||
give_ao_character_space = 'XZ '
|
||||
else
|
||||
give_ao_character_space = 'YZ '
|
||||
endif
|
||||
elseif(ao_l(i) == 3)then
|
||||
! F type AO
|
||||
if(ao_power(i,1)==3)then
|
||||
give_ao_character_space = 'XXX '
|
||||
elseif(ao_power(i,2) == 3)then
|
||||
give_ao_character_space = 'YYY '
|
||||
elseif(ao_power(i,3) == 3)then
|
||||
give_ao_character_space = 'ZZZ '
|
||||
elseif(ao_power(i,1) == 2 .and. ao_power(i,2) == 1)then
|
||||
give_ao_character_space = 'XXY '
|
||||
elseif(ao_power(i,1) == 2 .and. ao_power(i,3) == 1)then
|
||||
give_ao_character_space = 'XXZ '
|
||||
elseif(ao_power(i,2) == 2 .and. ao_power(i,1) == 1)then
|
||||
give_ao_character_space = 'YYX '
|
||||
elseif(ao_power(i,2) == 2 .and. ao_power(i,3) == 1)then
|
||||
give_ao_character_space = 'YYZ '
|
||||
elseif(ao_power(i,3) == 2 .and. ao_power(i,1) == 1)then
|
||||
give_ao_character_space = 'ZZX '
|
||||
elseif(ao_power(i,3) == 2 .and. ao_power(i,2) == 1)then
|
||||
give_ao_character_space = 'ZZY '
|
||||
elseif(ao_power(i,3) == 1 .and. ao_power(i,2) == 1 .and. ao_power(i,3) == 1)then
|
||||
give_ao_character_space = 'XYZ '
|
||||
endif
|
||||
elseif(ao_l(i) == 4)then
|
||||
! G type AO
|
||||
if(ao_power(i,1)==4)then
|
||||
give_ao_character_space = 'XXXX'
|
||||
elseif(ao_power(i,2) == 4)then
|
||||
give_ao_character_space = 'YYYY'
|
||||
elseif(ao_power(i,3) == 4)then
|
||||
give_ao_character_space = 'ZZZZ'
|
||||
elseif(ao_power(i,1) == 3 .and. ao_power(i,2) == 1)then
|
||||
give_ao_character_space = 'XXXY'
|
||||
elseif(ao_power(i,1) == 3 .and. ao_power(i,3) == 1)then
|
||||
give_ao_character_space = 'XXXZ'
|
||||
elseif(ao_power(i,2) == 3 .and. ao_power(i,1) == 1)then
|
||||
give_ao_character_space = 'YYYX'
|
||||
elseif(ao_power(i,2) == 3 .and. ao_power(i,3) == 1)then
|
||||
give_ao_character_space = 'YYYZ'
|
||||
elseif(ao_power(i,3) == 3 .and. ao_power(i,1) == 1)then
|
||||
give_ao_character_space = 'ZZZX'
|
||||
elseif(ao_power(i,3) == 3 .and. ao_power(i,2) == 1)then
|
||||
give_ao_character_space = 'ZZZY'
|
||||
elseif(ao_power(i,1) == 2 .and. ao_power(i,2) == 2)then
|
||||
give_ao_character_space = 'XXYY'
|
||||
elseif(ao_power(i,2) == 2 .and. ao_power(i,3) == 2)then
|
||||
give_ao_character_space = 'YYZZ'
|
||||
elseif(ao_power(i,1) == 2 .and. ao_power(i,2) == 1 .and. ao_power(i,3) == 1)then
|
||||
give_ao_character_space = 'XXYZ'
|
||||
elseif(ao_power(i,2) == 2 .and. ao_power(i,1) == 1 .and. ao_power(i,3) == 1)then
|
||||
give_ao_character_space = 'YYXZ'
|
||||
elseif(ao_power(i,3) == 2 .and. ao_power(i,1) == 1 .and. ao_power(i,2) == 1)then
|
||||
give_ao_character_space = 'ZZXY'
|
||||
endif
|
||||
endif
|
||||
ao_l_char_space(i) = give_ao_character_space
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
|
@ -175,7 +175,11 @@ def main(arguments):
|
|||
d_child = d_local.copy()
|
||||
d_child.update(d_plugin)
|
||||
|
||||
l_name = arguments["<name>"]
|
||||
normalize_case = {}
|
||||
for name in d_local.keys() + d_plugin.keys():
|
||||
normalize_case [ name.lower() ] = name
|
||||
|
||||
l_name = [ normalize_case[name.lower()] for name in arguments["<name>"] ]
|
||||
|
||||
for name in l_name:
|
||||
if name in d_local:
|
||||
|
|
@ -206,6 +210,7 @@ def main(arguments):
|
|||
raise
|
||||
|
||||
print "[ OK ]"
|
||||
print ""
|
||||
print "You can now compile as usual"
|
||||
print "`cd {0} ; ninja` for exemple".format(QP_ROOT)
|
||||
print " or --in developement mode-- you can cd in a directory and compile here"
|
||||
|
|
|
|||
|
|
@ -1,232 +0,0 @@
|
|||
#!/usr/bin/python
|
||||
|
||||
print "#QP -> QMCPACK"
|
||||
|
||||
from ezfio import ezfio
|
||||
|
||||
import sys
|
||||
ezfio_path = sys.argv[1]
|
||||
|
||||
ezfio.set_file(ezfio_path)
|
||||
|
||||
|
||||
do_pseudo = ezfio.get_pseudo_do_pseudo()
|
||||
if do_pseudo:
|
||||
print "do_pseudo True"
|
||||
zcore = ezfio.get_pseudo_nucl_charge_remove()
|
||||
else:
|
||||
print "do_pseudo False"
|
||||
|
||||
n_det =ezfio.get_determinants_n_det()
|
||||
if n_det == 1:
|
||||
print "multi_det False"
|
||||
else:
|
||||
print "multi_det True"
|
||||
|
||||
ao_num = ezfio.get_ao_basis_ao_num()
|
||||
print "ao_num", ao_num
|
||||
|
||||
mo_num = ezfio.get_mo_basis_mo_tot_num()
|
||||
print "mo_num", mo_num
|
||||
|
||||
|
||||
alpha = ezfio.get_electrons_elec_alpha_num()
|
||||
beta = ezfio.get_electrons_elec_beta_num()
|
||||
print "elec_alpha_num", alpha
|
||||
print "elec_beta_num", beta
|
||||
print "elec_tot_num", alpha + beta
|
||||
print "spin_multiplicity", 2*(alpha-beta)+1
|
||||
|
||||
l_label = ezfio.get_nuclei_nucl_label()
|
||||
l_charge = ezfio.get_nuclei_nucl_charge()
|
||||
l_coord = ezfio.get_nuclei_nucl_coord()
|
||||
|
||||
l_coord_str = [" ".join(map(str,i)) for i in l_coord]
|
||||
|
||||
print "nucl_num",len(l_label)
|
||||
print "Atomic coord in Bohr"
|
||||
|
||||
for i,t in enumerate(zip(l_label,l_charge,l_coord_str)):
|
||||
try :
|
||||
l = (t[0],t[1]+zcore[i],t[2])
|
||||
except NameError:
|
||||
l = t
|
||||
print " ".join(map(str,l))
|
||||
|
||||
|
||||
import subprocess
|
||||
process = subprocess.Popen(['qp_print_basis', ezfio_path], stdout=subprocess.PIPE)
|
||||
out, err = process.communicate()
|
||||
|
||||
basis_raw, sym_raw, mo_raw = out.split("\n\n\n")
|
||||
|
||||
basis_without_header = "\n".join(basis_raw.split("\n")[7:])
|
||||
for i,l in enumerate(l_label):
|
||||
basis_without_header=basis_without_header.replace('Atom {0}'.format(i+1),l)
|
||||
|
||||
print "BEGIN_BASIS_SET"
|
||||
print ""
|
||||
print basis_without_header
|
||||
print "END_BASIS_SET"
|
||||
|
||||
# _
|
||||
# |\/| / \ _
|
||||
# | | \_/ _>
|
||||
#
|
||||
def same_character(item1):
|
||||
return item1==item1[0]* len(item1)
|
||||
|
||||
def compare_gamess_style(item1, item2):
|
||||
if len(item1) < len(item2):
|
||||
return -1
|
||||
elif len(item1) > len(item2):
|
||||
return 1
|
||||
elif same_character(item1) and same_character(item2):
|
||||
if item1 < item2:
|
||||
return -1
|
||||
else:
|
||||
return 1
|
||||
elif same_character(item1) and not same_character(item2):
|
||||
return -1
|
||||
elif not same_character(item1) and same_character(item2):
|
||||
return 1
|
||||
else:
|
||||
return compare_gamess_style(item1[:-1],item2[:-1])
|
||||
|
||||
def expend_and_order_sym(str_):
|
||||
#Expend
|
||||
for i,c in enumerate(str_):
|
||||
try:
|
||||
n = int(c)
|
||||
except ValueError:
|
||||
pass
|
||||
else:
|
||||
str_ = str_[:i-1] + str_[i-1]*n + str_[i+1:]
|
||||
|
||||
#Order by frequency
|
||||
return "".join(sorted(str_,key=str_.count,reverse=True))
|
||||
|
||||
def get_nb_permutation(str_):
|
||||
|
||||
l = len(str_)-1
|
||||
if l==0:
|
||||
return 1
|
||||
else:
|
||||
return 2*(2*l + 1)
|
||||
|
||||
## We will order the symetry
|
||||
l_sym_without_header = sym_raw.split("\n")[3:-2]
|
||||
|
||||
l_l_sym = [i.split() for i in l_sym_without_header]
|
||||
|
||||
for l in l_l_sym:
|
||||
l[2] = expend_and_order_sym(l[2])
|
||||
|
||||
l_l_sym_iter = iter(l_l_sym)
|
||||
for i,l in enumerate(l_l_sym_iter):
|
||||
n = get_nb_permutation(l[2])
|
||||
if n !=1:
|
||||
l_l_sym[i:i+n] = sorted(l_l_sym[i:i+n],key=lambda x : x[2], cmp=compare_gamess_style)
|
||||
for next_ in range(n-1):
|
||||
next(l_l_sym_iter)
|
||||
|
||||
#Is orderd now
|
||||
|
||||
l_block = mo_raw.split("\n\n")[5:-1]
|
||||
|
||||
|
||||
l_block_format=[]
|
||||
|
||||
print ""
|
||||
print "BEGIN_MO"
|
||||
for block in l_block:
|
||||
print ""
|
||||
l_ligne = block.split("\n")
|
||||
print l_ligne.pop(0)
|
||||
|
||||
for l in l_l_sym:
|
||||
i = int(l[0]) - 1
|
||||
i_a = int(l[1]) - 1
|
||||
sym = l[2]
|
||||
|
||||
print l_label[i_a],sym,l_ligne[i]
|
||||
|
||||
print "END_MO"
|
||||
|
||||
if do_pseudo:
|
||||
print ""
|
||||
print "BEGIN_PSEUDO"
|
||||
klocmax = ezfio.get_pseudo_pseudo_klocmax()
|
||||
kmax = ezfio.get_pseudo_pseudo_kmax()
|
||||
lmax = ezfio.get_pseudo_pseudo_lmax()
|
||||
|
||||
|
||||
n_k = ezfio.get_pseudo_pseudo_n_k()
|
||||
v_k = ezfio.get_pseudo_pseudo_v_k()
|
||||
dz_k = ezfio.get_pseudo_pseudo_dz_k()
|
||||
|
||||
n_kl = ezfio.get_pseudo_pseudo_n_kl()
|
||||
v_kl = ezfio.get_pseudo_pseudo_v_kl()
|
||||
dz_kl = ezfio.get_pseudo_pseudo_dz_kl()
|
||||
|
||||
def list_to_string(l):
|
||||
return " ".join(map(str,l))
|
||||
|
||||
for i,a in enumerate(l_label):
|
||||
|
||||
l_str = []
|
||||
|
||||
l_dump = []
|
||||
for k in range(klocmax):
|
||||
if v_k[k][i]:
|
||||
l_ = list_to_string([v_k[k][i], n_k[k][i]+2, dz_k[k][i]])
|
||||
l_dump.append(l_)
|
||||
|
||||
l_str.append(l_dump)
|
||||
for l in range(lmax+1):
|
||||
l_dump = []
|
||||
for k in range(kmax):
|
||||
if v_kl[l][k][i]:
|
||||
l_ = list_to_string([v_kl[l][k][i], n_kl[l][k][i]+2, dz_kl[l][k][i]])
|
||||
l_dump.append(l_)
|
||||
if l_dump:
|
||||
l_str.append(l_dump)
|
||||
|
||||
str_ = "PARAMETERS FOR {0} ON ATOM {1} WITH ZCORE {2} AND LMAX {3} ARE"
|
||||
print str_.format(a,i+1,int(zcore[i]),int(len(l_str)-1))
|
||||
|
||||
for i, l in enumerate(l_str):
|
||||
str_ = "FOR L= {0} COEFF N ZETA"
|
||||
print str_.format(int(len(l_str)-i-1))
|
||||
for ii, ll in enumerate(l):
|
||||
print " ",ii+1, ll
|
||||
|
||||
str_ = "THE ECP RUN REMOVES {0} CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS."
|
||||
print str_.format(sum(zcore))
|
||||
print "END_PSEUDO"
|
||||
|
||||
print ""
|
||||
print "BEGIN_DET"
|
||||
print ""
|
||||
print "mo_num", mo_num
|
||||
print "det_num", n_det
|
||||
print ""
|
||||
|
||||
psi_det = ezfio.get_determinants_psi_det()
|
||||
psi_coef = ezfio.get_determinants_psi_coef()[0]
|
||||
|
||||
|
||||
for c, (l_det_bit_alpha, l_det_bit_beta) in zip(psi_coef,psi_det):
|
||||
print c
|
||||
for det in l_det_bit_alpha:
|
||||
bin_det_raw = "{0:b}".format(det)[::-1]
|
||||
bin_det = bin_det_raw+"0"*(mo_num-len(bin_det_raw))
|
||||
print bin_det
|
||||
|
||||
for det in l_det_bit_beta:
|
||||
bin_det_raw = "{0:b}".format(det)[::-1]
|
||||
bin_det = bin_det_raw+"0"*(mo_num-len(bin_det_raw))
|
||||
print bin_det
|
||||
print ""
|
||||
|
||||
print "END_DET"
|
||||
|
|
@ -1,11 +1,11 @@
|
|||
[ao_basis]
|
||||
type: character*(256)
|
||||
doc: name of the ao basis
|
||||
doc: name of the AO basis set
|
||||
interface: ezfio
|
||||
|
||||
[ao_num]
|
||||
type: integer
|
||||
doc: number of ao
|
||||
doc: number of AOs
|
||||
interface: ezfio, provider
|
||||
|
||||
[ao_prim_num]
|
||||
|
|
@ -22,29 +22,35 @@ interface: ezfio
|
|||
|
||||
[ao_nucl]
|
||||
type: integer
|
||||
doc: Index of the nuclei on which the ao is centered
|
||||
doc: Index of the nucleus on which the AO is centered
|
||||
size: (ao_basis.ao_num)
|
||||
interface: ezfio, provider
|
||||
|
||||
[ao_power]
|
||||
type: integer
|
||||
doc: power for each dimension for each ao_basis
|
||||
doc: Powers of x, y and z for each AO
|
||||
size: (ao_basis.ao_num,3)
|
||||
interface: ezfio, provider
|
||||
|
||||
[ao_coef]
|
||||
type: double precision
|
||||
doc: AO Coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
|
||||
doc: Primitive coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
|
||||
size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
|
||||
interface: ezfio, provider
|
||||
|
||||
[ao_expo]
|
||||
type: double precision
|
||||
doc: expo for each primitive of each ao_basis
|
||||
doc: Exponents for each primitive of each AO
|
||||
size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
|
||||
interface: ezfio, provider
|
||||
|
||||
[ao_md5]
|
||||
type: character*(32)
|
||||
doc: MD5 key characteristic of the AO basis
|
||||
interface: ezfio, provider
|
||||
doc: MD5 key, specific of the AO basis
|
||||
interface: ezfio, provider
|
||||
|
||||
[ao_cartesian]
|
||||
type: logical
|
||||
doc: If true, use AOs in Cartesian coordinates (6d,10f,...)
|
||||
interface: ezfio, provider
|
||||
default: false
|
||||
|
|
|
|||
|
|
@ -111,7 +111,7 @@ BEGIN_PROVIDER [ double precision, ao_expo_ordered_transp, (ao_prim_num_max_alig
|
|||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, ao_l, (ao_num) ]
|
||||
&BEGIN_PROVIDER [ character*(128), ao_l_char, (ao_num) ]
|
||||
&BEGIN_PROVIDER [ integer, ao_l_max ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! ao_l = l value of the AO: a+b+c in x^a y^b z^c
|
||||
|
|
@ -119,8 +119,8 @@ END_PROVIDER
|
|||
integer :: i
|
||||
do i=1,ao_num
|
||||
ao_l(i) = ao_power(i,1) + ao_power(i,2) + ao_power(i,3)
|
||||
ao_l_char(i) = l_to_charater(ao_l(i))
|
||||
enddo
|
||||
ao_l_max = maxval(ao_l)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, ao_prim_num_max_align ]
|
||||
|
|
@ -133,188 +133,16 @@ BEGIN_PROVIDER [ integer, ao_prim_num_max_align ]
|
|||
ao_prim_num_max_align = align_double(ao_prim_num_max)
|
||||
END_PROVIDER
|
||||
|
||||
integer function ao_power_index(nx,ny,nz)
|
||||
implicit none
|
||||
integer, intent(in) :: nx, ny, nz
|
||||
BEGIN_DOC
|
||||
! Unique index given to a triplet of powers:
|
||||
!
|
||||
! 1/2 (l-n_x)*(l-n_x+1) + n_z + 1
|
||||
END_DOC
|
||||
integer :: l
|
||||
l = nx + ny + nz
|
||||
ao_power_index = ((l-nx)*(l-nx+1))/2 + nz + 1
|
||||
end
|
||||
|
||||
BEGIN_PROVIDER [ character*(128), l_to_charater, (0:4)]
|
||||
BEGIN_DOC
|
||||
! character corresponding to the "L" value of an AO orbital
|
||||
END_DOC
|
||||
implicit none
|
||||
l_to_charater(0)='S'
|
||||
l_to_charater(1)='P'
|
||||
l_to_charater(2)='D'
|
||||
l_to_charater(3)='F'
|
||||
l_to_charater(4)='G'
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, Nucl_N_Aos, (nucl_num)]
|
||||
&BEGIN_PROVIDER [ integer, N_AOs_max ]
|
||||
implicit none
|
||||
integer :: i
|
||||
BEGIN_DOC
|
||||
! Number of AOs per atom
|
||||
END_DOC
|
||||
Nucl_N_Aos = 0
|
||||
do i = 1, ao_num
|
||||
Nucl_N_Aos(ao_nucl(i)) +=1
|
||||
enddo
|
||||
N_AOs_max = maxval(Nucl_N_Aos)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, Nucl_Aos, (nucl_num,N_AOs_max)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! List of AOs attached on each atom
|
||||
END_DOC
|
||||
integer :: i
|
||||
integer, allocatable :: nucl_tmp(:)
|
||||
allocate(nucl_tmp(nucl_num))
|
||||
nucl_tmp = 0
|
||||
Nucl_Aos = 0
|
||||
do i = 1, ao_num
|
||||
nucl_tmp(ao_nucl(i))+=1
|
||||
Nucl_Aos(ao_nucl(i),nucl_tmp(ao_nucl(i))) = i
|
||||
enddo
|
||||
deallocate(nucl_tmp)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, Nucl_list_shell_Aos, (nucl_num,N_AOs_max)]
|
||||
&BEGIN_PROVIDER [ integer, Nucl_num_shell_Aos, (nucl_num)]
|
||||
implicit none
|
||||
integer :: i,j,k
|
||||
BEGIN_DOC
|
||||
! Index of the shell type Aos and of the corresponding Aos
|
||||
! Per convention, for P,D,F and G AOs, we take the index
|
||||
! of the AO with the the corresponding power in the "X" axis
|
||||
END_DOC
|
||||
do i = 1, nucl_num
|
||||
Nucl_num_shell_Aos(i) = 0
|
||||
|
||||
do j = 1, Nucl_N_Aos(i)
|
||||
if(ao_l(Nucl_Aos(i,j))==0)then
|
||||
! S type function
|
||||
Nucl_num_shell_Aos(i)+=1
|
||||
Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
|
||||
elseif(ao_l(Nucl_Aos(i,j))==1)then
|
||||
! P type function
|
||||
if(ao_power(Nucl_Aos(i,j),1)==1)then
|
||||
Nucl_num_shell_Aos(i)+=1
|
||||
Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
|
||||
endif
|
||||
elseif(ao_l(Nucl_Aos(i,j))==2)then
|
||||
! D type function
|
||||
if(ao_power(Nucl_Aos(i,j),1)==2)then
|
||||
Nucl_num_shell_Aos(i)+=1
|
||||
Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
|
||||
endif
|
||||
elseif(ao_l(Nucl_Aos(i,j))==3)then
|
||||
! F type function
|
||||
if(ao_power(Nucl_Aos(i,j),1)==3)then
|
||||
Nucl_num_shell_Aos(i)+=1
|
||||
Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
|
||||
endif
|
||||
elseif(ao_l(Nucl_Aos(i,j))==4)then
|
||||
! G type function
|
||||
if(ao_power(Nucl_Aos(i,j),1)==4)then
|
||||
Nucl_num_shell_Aos(i)+=1
|
||||
Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
|
||||
endif
|
||||
endif
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ character*(4), ao_l_char_space, (ao_num) ]
|
||||
implicit none
|
||||
integer :: i
|
||||
character*(4) :: give_ao_character_space
|
||||
do i=1,ao_num
|
||||
|
||||
if(ao_l(i)==0)then
|
||||
! S type AO
|
||||
give_ao_character_space = 'S '
|
||||
elseif(ao_l(i) == 1)then
|
||||
! P type AO
|
||||
if(ao_power(i,1)==1)then
|
||||
give_ao_character_space = 'X '
|
||||
elseif(ao_power(i,2) == 1)then
|
||||
give_ao_character_space = 'Y '
|
||||
else
|
||||
give_ao_character_space = 'Z '
|
||||
endif
|
||||
elseif(ao_l(i) == 2)then
|
||||
! D type AO
|
||||
if(ao_power(i,1)==2)then
|
||||
give_ao_character_space = 'XX '
|
||||
elseif(ao_power(i,2) == 2)then
|
||||
give_ao_character_space = 'YY '
|
||||
elseif(ao_power(i,3) == 2)then
|
||||
give_ao_character_space = 'ZZ '
|
||||
elseif(ao_power(i,1) == 1 .and. ao_power(i,2) == 1)then
|
||||
give_ao_character_space = 'XY '
|
||||
elseif(ao_power(i,1) == 1 .and. ao_power(i,3) == 1)then
|
||||
give_ao_character_space = 'XZ '
|
||||
else
|
||||
give_ao_character_space = 'YZ '
|
||||
endif
|
||||
elseif(ao_l(i) == 3)then
|
||||
! F type AO
|
||||
if(ao_power(i,1)==3)then
|
||||
give_ao_character_space = 'XXX '
|
||||
elseif(ao_power(i,2) == 3)then
|
||||
give_ao_character_space = 'YYY '
|
||||
elseif(ao_power(i,3) == 3)then
|
||||
give_ao_character_space = 'ZZZ '
|
||||
elseif(ao_power(i,1) == 2 .and. ao_power(i,2) == 1)then
|
||||
give_ao_character_space = 'XXY '
|
||||
elseif(ao_power(i,1) == 2 .and. ao_power(i,3) == 1)then
|
||||
give_ao_character_space = 'XXZ '
|
||||
elseif(ao_power(i,2) == 2 .and. ao_power(i,1) == 1)then
|
||||
give_ao_character_space = 'YYX '
|
||||
elseif(ao_power(i,2) == 2 .and. ao_power(i,3) == 1)then
|
||||
give_ao_character_space = 'YYZ '
|
||||
elseif(ao_power(i,3) == 2 .and. ao_power(i,1) == 1)then
|
||||
give_ao_character_space = 'ZZX '
|
||||
elseif(ao_power(i,3) == 2 .and. ao_power(i,2) == 1)then
|
||||
give_ao_character_space = 'ZZY '
|
||||
elseif(ao_power(i,3) == 1 .and. ao_power(i,2) == 1 .and. ao_power(i,3) == 1)then
|
||||
give_ao_character_space = 'XYZ '
|
||||
endif
|
||||
elseif(ao_l(i) == 4)then
|
||||
! G type AO
|
||||
if(ao_power(i,1)==4)then
|
||||
give_ao_character_space = 'XXXX'
|
||||
elseif(ao_power(i,2) == 4)then
|
||||
give_ao_character_space = 'YYYY'
|
||||
elseif(ao_power(i,3) == 4)then
|
||||
give_ao_character_space = 'ZZZZ'
|
||||
elseif(ao_power(i,1) == 3 .and. ao_power(i,2) == 1)then
|
||||
give_ao_character_space = 'XXXY'
|
||||
elseif(ao_power(i,1) == 3 .and. ao_power(i,3) == 1)then
|
||||
give_ao_character_space = 'XXXZ'
|
||||
elseif(ao_power(i,2) == 3 .and. ao_power(i,1) == 1)then
|
||||
give_ao_character_space = 'YYYX'
|
||||
elseif(ao_power(i,2) == 3 .and. ao_power(i,3) == 1)then
|
||||
give_ao_character_space = 'YYYZ'
|
||||
elseif(ao_power(i,3) == 3 .and. ao_power(i,1) == 1)then
|
||||
give_ao_character_space = 'ZZZX'
|
||||
elseif(ao_power(i,3) == 3 .and. ao_power(i,2) == 1)then
|
||||
give_ao_character_space = 'ZZZY'
|
||||
elseif(ao_power(i,1) == 2 .and. ao_power(i,2) == 2)then
|
||||
give_ao_character_space = 'XXYY'
|
||||
elseif(ao_power(i,2) == 2 .and. ao_power(i,3) == 2)then
|
||||
give_ao_character_space = 'YYZZ'
|
||||
elseif(ao_power(i,1) == 2 .and. ao_power(i,2) == 1 .and. ao_power(i,3) == 1)then
|
||||
give_ao_character_space = 'XXYZ'
|
||||
elseif(ao_power(i,2) == 2 .and. ao_power(i,1) == 1 .and. ao_power(i,3) == 1)then
|
||||
give_ao_character_space = 'YYXZ'
|
||||
elseif(ao_power(i,3) == 2 .and. ao_power(i,1) == 1 .and. ao_power(i,2) == 1)then
|
||||
give_ao_character_space = 'ZZXY'
|
||||
endif
|
||||
endif
|
||||
ao_l_char_space(i) = give_ao_character_space
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
|
|
|||
707
src/AO_Basis/spherical_to_cartesian.irp.f
Normal file
707
src/AO_Basis/spherical_to_cartesian.irp.f
Normal file
|
|
@ -0,0 +1,707 @@
|
|||
! Spherical to cartesian transformation matrix obtained with
|
||||
! Horton (http://theochem.github.com/horton/, 2015)
|
||||
|
||||
! First index is the index of the carteisan AO, obtained by ao_power_index
|
||||
! Second index is the index of the spherical AO
|
||||
|
||||
BEGIN_PROVIDER [ double precision, cart_to_sphe_0, (1,1) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Spherical -> Cartesian Transformation matrix for l=0
|
||||
END_DOC
|
||||
cart_to_sphe_0 = 0.d0
|
||||
|
||||
cart_to_sphe_0 ( 1, 1) = 1.0d0
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, cart_to_sphe_1, (3,3) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Spherical -> Cartesian Transformation matrix for l=1
|
||||
END_DOC
|
||||
cart_to_sphe_1 = 0.d0
|
||||
|
||||
cart_to_sphe_1 ( 3, 1) = 1.0d0
|
||||
cart_to_sphe_1 ( 1, 2) = 1.0d0
|
||||
cart_to_sphe_1 ( 2, 3) = 1.0d0
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, cart_to_sphe_2, (6,5) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Spherical -> Cartesian Transformation matrix for l=2
|
||||
END_DOC
|
||||
cart_to_sphe_2 = 0.d0
|
||||
|
||||
cart_to_sphe_2 ( 1, 1) = -0.5d0
|
||||
cart_to_sphe_2 ( 4, 1) = -0.5d0
|
||||
cart_to_sphe_2 ( 6, 1) = 1.0d0
|
||||
cart_to_sphe_2 ( 3, 2) = 1.0d0
|
||||
cart_to_sphe_2 ( 5, 3) = 1.0d0
|
||||
cart_to_sphe_2 ( 1, 4) = 0.86602540378443864676d0
|
||||
cart_to_sphe_2 ( 4, 4) = -0.86602540378443864676d0
|
||||
cart_to_sphe_2 ( 2, 5) = 1.0d0
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, cart_to_sphe_3, (10,7) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Spherical -> Cartesian Transformation matrix for l=3
|
||||
END_DOC
|
||||
cart_to_sphe_3 = 0.d0
|
||||
|
||||
cart_to_sphe_3 ( 3, 1) = -0.67082039324993690892d0
|
||||
cart_to_sphe_3 ( 8, 1) = -0.67082039324993690892d0
|
||||
cart_to_sphe_3 (10, 1) = 1.0d0
|
||||
cart_to_sphe_3 ( 1, 2) = -0.61237243569579452455d0
|
||||
cart_to_sphe_3 ( 4, 2) = -0.27386127875258305673d0
|
||||
cart_to_sphe_3 ( 6, 2) = 1.0954451150103322269d0
|
||||
cart_to_sphe_3 ( 2, 3) = -0.27386127875258305673d0
|
||||
cart_to_sphe_3 ( 7, 3) = -0.61237243569579452455d0
|
||||
cart_to_sphe_3 ( 9, 3) = 1.0954451150103322269d0
|
||||
cart_to_sphe_3 ( 3, 4) = 0.86602540378443864676d0
|
||||
cart_to_sphe_3 ( 8, 4) = -0.86602540378443864676d0
|
||||
cart_to_sphe_3 ( 5, 5) = 1.0d0
|
||||
cart_to_sphe_3 ( 1, 6) = 0.790569415042094833d0
|
||||
cart_to_sphe_3 ( 4, 6) = -1.0606601717798212866d0
|
||||
cart_to_sphe_3 ( 2, 7) = 1.0606601717798212866d0
|
||||
cart_to_sphe_3 ( 7, 7) = -0.790569415042094833d0
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, cart_to_sphe_4, (15,9) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Spherical -> Cartesian Transformation matrix for l=4
|
||||
END_DOC
|
||||
cart_to_sphe_4 = 0.d0
|
||||
|
||||
cart_to_sphe_4 ( 1, 1) = 0.375d0
|
||||
cart_to_sphe_4 ( 4, 1) = 0.21957751641341996535d0
|
||||
cart_to_sphe_4 ( 6, 1) = -0.87831006565367986142d0
|
||||
cart_to_sphe_4 (11, 1) = 0.375d0
|
||||
cart_to_sphe_4 (13, 1) = -0.87831006565367986142d0
|
||||
cart_to_sphe_4 (15, 1) = 1.0d0
|
||||
cart_to_sphe_4 ( 3, 2) = -0.89642145700079522998d0
|
||||
cart_to_sphe_4 ( 8, 2) = -0.40089186286863657703d0
|
||||
cart_to_sphe_4 (10, 2) = 1.19522860933439364d0
|
||||
cart_to_sphe_4 ( 5, 3) = -0.40089186286863657703d0
|
||||
cart_to_sphe_4 (12, 3) = -0.89642145700079522998d0
|
||||
cart_to_sphe_4 (14, 3) = 1.19522860933439364d0
|
||||
cart_to_sphe_4 ( 1, 4) = -0.5590169943749474241d0
|
||||
cart_to_sphe_4 ( 6, 4) = 0.9819805060619657157d0
|
||||
cart_to_sphe_4 (11, 4) = 0.5590169943749474241d0
|
||||
cart_to_sphe_4 (13, 4) = -0.9819805060619657157d0
|
||||
cart_to_sphe_4 ( 2, 5) = -0.42257712736425828875d0
|
||||
cart_to_sphe_4 ( 7, 5) = -0.42257712736425828875d0
|
||||
cart_to_sphe_4 ( 9, 5) = 1.1338934190276816816d0
|
||||
cart_to_sphe_4 ( 3, 6) = 0.790569415042094833d0
|
||||
cart_to_sphe_4 ( 8, 6) = -1.0606601717798212866d0
|
||||
cart_to_sphe_4 ( 5, 7) = 1.0606601717798212866d0
|
||||
cart_to_sphe_4 (12, 7) = -0.790569415042094833d0
|
||||
cart_to_sphe_4 ( 1, 8) = 0.73950997288745200532d0
|
||||
cart_to_sphe_4 ( 4, 8) = -1.2990381056766579701d0
|
||||
cart_to_sphe_4 (11, 8) = 0.73950997288745200532d0
|
||||
cart_to_sphe_4 ( 2, 9) = 1.1180339887498948482d0
|
||||
cart_to_sphe_4 ( 7, 9) = -1.1180339887498948482d0
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, cart_to_sphe_5, (21,11) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Spherical -> Cartesian Transformation matrix for l=5
|
||||
END_DOC
|
||||
cart_to_sphe_5 = 0.d0
|
||||
|
||||
cart_to_sphe_5 ( 3, 1) = 0.625d0
|
||||
cart_to_sphe_5 ( 8, 1) = 0.36596252735569994226d0
|
||||
cart_to_sphe_5 (10, 1) = -1.0910894511799619063d0
|
||||
cart_to_sphe_5 (17, 1) = 0.625d0
|
||||
cart_to_sphe_5 (19, 1) = -1.0910894511799619063d0
|
||||
cart_to_sphe_5 (21, 1) = 1.0d0
|
||||
cart_to_sphe_5 ( 1, 2) = 0.48412291827592711065d0
|
||||
cart_to_sphe_5 ( 4, 2) = 0.21128856368212914438d0
|
||||
cart_to_sphe_5 ( 6, 2) = -1.2677313820927748663d0
|
||||
cart_to_sphe_5 (11, 2) = 0.16137430609197570355d0
|
||||
cart_to_sphe_5 (13, 2) = -0.56694670951384084082d0
|
||||
cart_to_sphe_5 (15, 2) = 1.2909944487358056284d0
|
||||
cart_to_sphe_5 ( 2, 3) = 0.16137430609197570355d0
|
||||
cart_to_sphe_5 ( 7, 3) = 0.21128856368212914438d0
|
||||
cart_to_sphe_5 ( 9, 3) = -0.56694670951384084082d0
|
||||
cart_to_sphe_5 (16, 3) = 0.48412291827592711065d0
|
||||
cart_to_sphe_5 (18, 3) = -1.2677313820927748663d0
|
||||
cart_to_sphe_5 (20, 3) = 1.2909944487358056284d0
|
||||
cart_to_sphe_5 ( 3, 4) = -0.85391256382996653194d0
|
||||
cart_to_sphe_5 (10, 4) = 1.1180339887498948482d0
|
||||
cart_to_sphe_5 (17, 4) = 0.85391256382996653194d0
|
||||
cart_to_sphe_5 (19, 4) = -1.1180339887498948482d0
|
||||
cart_to_sphe_5 ( 5, 5) = -0.6454972243679028142d0
|
||||
cart_to_sphe_5 (12, 5) = -0.6454972243679028142d0
|
||||
cart_to_sphe_5 (14, 5) = 1.2909944487358056284d0
|
||||
cart_to_sphe_5 ( 1, 6) = -0.52291251658379721749d0
|
||||
cart_to_sphe_5 ( 4, 6) = 0.22821773229381921394d0
|
||||
cart_to_sphe_5 ( 6, 6) = 0.91287092917527685576d0
|
||||
cart_to_sphe_5 (11, 6) = 0.52291251658379721749d0
|
||||
cart_to_sphe_5 (13, 6) = -1.2247448713915890491d0
|
||||
cart_to_sphe_5 ( 2, 7) = -0.52291251658379721749d0
|
||||
cart_to_sphe_5 ( 7, 7) = -0.22821773229381921394d0
|
||||
cart_to_sphe_5 ( 9, 7) = 1.2247448713915890491d0
|
||||
cart_to_sphe_5 (16, 7) = 0.52291251658379721749d0
|
||||
cart_to_sphe_5 (18, 7) = -0.91287092917527685576d0
|
||||
cart_to_sphe_5 ( 3, 8) = 0.73950997288745200532d0
|
||||
cart_to_sphe_5 ( 8, 8) = -1.2990381056766579701d0
|
||||
cart_to_sphe_5 (17, 8) = 0.73950997288745200532d0
|
||||
cart_to_sphe_5 ( 5, 9) = 1.1180339887498948482d0
|
||||
cart_to_sphe_5 (12, 9) = -1.1180339887498948482d0
|
||||
cart_to_sphe_5 ( 1,10) = 0.7015607600201140098d0
|
||||
cart_to_sphe_5 ( 4,10) = -1.5309310892394863114d0
|
||||
cart_to_sphe_5 (11,10) = 1.169267933366856683d0
|
||||
cart_to_sphe_5 ( 2,11) = 1.169267933366856683d0
|
||||
cart_to_sphe_5 ( 7,11) = -1.5309310892394863114d0
|
||||
cart_to_sphe_5 (16,11) = 0.7015607600201140098d0
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, cart_to_sphe_6, (28,13) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Spherical -> Cartesian Transformation matrix for l=6
|
||||
END_DOC
|
||||
cart_to_sphe_6 = 0.d0
|
||||
|
||||
cart_to_sphe_6 ( 1, 1) = -0.3125d0
|
||||
cart_to_sphe_6 ( 4, 1) = -0.16319780245846672329d0
|
||||
cart_to_sphe_6 ( 6, 1) = 0.97918681475080033975d0
|
||||
cart_to_sphe_6 (11, 1) = -0.16319780245846672329d0
|
||||
cart_to_sphe_6 (13, 1) = 0.57335309036732873772d0
|
||||
cart_to_sphe_6 (15, 1) = -1.3055824196677337863d0
|
||||
cart_to_sphe_6 (22, 1) = -0.3125d0
|
||||
cart_to_sphe_6 (24, 1) = 0.97918681475080033975d0
|
||||
cart_to_sphe_6 (26, 1) = -1.3055824196677337863d0
|
||||
cart_to_sphe_6 (28, 1) = 1.0d0
|
||||
cart_to_sphe_6 ( 3, 2) = 0.86356159963469679725d0
|
||||
cart_to_sphe_6 ( 8, 2) = 0.37688918072220452831d0
|
||||
cart_to_sphe_6 (10, 2) = -1.6854996561581052156d0
|
||||
cart_to_sphe_6 (17, 2) = 0.28785386654489893242d0
|
||||
cart_to_sphe_6 (19, 2) = -0.75377836144440905662d0
|
||||
cart_to_sphe_6 (21, 2) = 1.3816985594155148756d0
|
||||
cart_to_sphe_6 ( 5, 3) = 0.28785386654489893242d0
|
||||
cart_to_sphe_6 (12, 3) = 0.37688918072220452831d0
|
||||
cart_to_sphe_6 (14, 3) = -0.75377836144440905662d0
|
||||
cart_to_sphe_6 (23, 3) = 0.86356159963469679725d0
|
||||
cart_to_sphe_6 (25, 3) = -1.6854996561581052156d0
|
||||
cart_to_sphe_6 (27, 3) = 1.3816985594155148756d0
|
||||
cart_to_sphe_6 ( 1, 4) = 0.45285552331841995543d0
|
||||
cart_to_sphe_6 ( 4, 4) = 0.078832027985861408788d0
|
||||
cart_to_sphe_6 ( 6, 4) = -1.2613124477737825406d0
|
||||
cart_to_sphe_6 (11, 4) = -0.078832027985861408788d0
|
||||
cart_to_sphe_6 (15, 4) = 1.2613124477737825406d0
|
||||
cart_to_sphe_6 (22, 4) = -0.45285552331841995543d0
|
||||
cart_to_sphe_6 (24, 4) = 1.2613124477737825406d0
|
||||
cart_to_sphe_6 (26, 4) = -1.2613124477737825406d0
|
||||
cart_to_sphe_6 ( 2, 5) = 0.27308215547040717681d0
|
||||
cart_to_sphe_6 ( 7, 5) = 0.26650089544451304287d0
|
||||
cart_to_sphe_6 ( 9, 5) = -0.95346258924559231545d0
|
||||
cart_to_sphe_6 (16, 5) = 0.27308215547040717681d0
|
||||
cart_to_sphe_6 (18, 5) = -0.95346258924559231545d0
|
||||
cart_to_sphe_6 (20, 5) = 1.4564381625088382763d0
|
||||
cart_to_sphe_6 ( 3, 6) = -0.81924646641122153043d0
|
||||
cart_to_sphe_6 ( 8, 6) = 0.35754847096709711829d0
|
||||
cart_to_sphe_6 (10, 6) = 1.0660035817780521715d0
|
||||
cart_to_sphe_6 (17, 6) = 0.81924646641122153043d0
|
||||
cart_to_sphe_6 (19, 6) = -1.4301938838683884732d0
|
||||
cart_to_sphe_6 ( 5, 7) = -0.81924646641122153043d0
|
||||
cart_to_sphe_6 (12, 7) = -0.35754847096709711829d0
|
||||
cart_to_sphe_6 (14, 7) = 1.4301938838683884732d0
|
||||
cart_to_sphe_6 (23, 7) = 0.81924646641122153043d0
|
||||
cart_to_sphe_6 (25, 7) = -1.0660035817780521715d0
|
||||
cart_to_sphe_6 ( 1, 8) = -0.49607837082461073572d0
|
||||
cart_to_sphe_6 ( 4, 8) = 0.43178079981734839863d0
|
||||
cart_to_sphe_6 ( 6, 8) = 0.86356159963469679725d0
|
||||
cart_to_sphe_6 (11, 8) = 0.43178079981734839863d0
|
||||
cart_to_sphe_6 (13, 8) = -1.5169496905422946941d0
|
||||
cart_to_sphe_6 (22, 8) = -0.49607837082461073572d0
|
||||
cart_to_sphe_6 (24, 8) = 0.86356159963469679725d0
|
||||
cart_to_sphe_6 ( 2, 9) = -0.59829302641309923139d0
|
||||
cart_to_sphe_6 ( 9, 9) = 1.3055824196677337863d0
|
||||
cart_to_sphe_6 (16, 9) = 0.59829302641309923139d0
|
||||
cart_to_sphe_6 (18, 9) = -1.3055824196677337863d0
|
||||
cart_to_sphe_6 ( 3,10) = 0.7015607600201140098d0
|
||||
cart_to_sphe_6 ( 8,10) = -1.5309310892394863114d0
|
||||
cart_to_sphe_6 (17,10) = 1.169267933366856683d0
|
||||
cart_to_sphe_6 ( 5,11) = 1.169267933366856683d0
|
||||
cart_to_sphe_6 (12,11) = -1.5309310892394863114d0
|
||||
cart_to_sphe_6 (23,11) = 0.7015607600201140098d0
|
||||
cart_to_sphe_6 ( 1,12) = 0.67169328938139615748d0
|
||||
cart_to_sphe_6 ( 4,12) = -1.7539019000502850245d0
|
||||
cart_to_sphe_6 (11,12) = 1.7539019000502850245d0
|
||||
cart_to_sphe_6 (22,12) = -0.67169328938139615748d0
|
||||
cart_to_sphe_6 ( 2,13) = 1.2151388809514737933d0
|
||||
cart_to_sphe_6 ( 7,13) = -1.9764235376052370825d0
|
||||
cart_to_sphe_6 (16,13) = 1.2151388809514737933d0
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, cart_to_sphe_7, (36,15) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Spherical -> Cartesian Transformation matrix for l=7
|
||||
END_DOC
|
||||
cart_to_sphe_7 = 0.d0
|
||||
|
||||
cart_to_sphe_7 ( 3, 1) = -0.60670333962134435221d0
|
||||
cart_to_sphe_7 ( 8, 1) = -0.31684048566533184861d0
|
||||
cart_to_sphe_7 (10, 1) = 1.4169537279434593918d0
|
||||
cart_to_sphe_7 (17, 1) = -0.31684048566533184861d0
|
||||
cart_to_sphe_7 (19, 1) = 0.82968314787883083417d0
|
||||
cart_to_sphe_7 (21, 1) = -1.5208343311935928733d0
|
||||
cart_to_sphe_7 (30, 1) = -0.60670333962134435221d0
|
||||
cart_to_sphe_7 (32, 1) = 1.4169537279434593918d0
|
||||
cart_to_sphe_7 (34, 1) = -1.5208343311935928733d0
|
||||
cart_to_sphe_7 (36, 1) = 1.0d0
|
||||
cart_to_sphe_7 ( 1, 2) = -0.41339864235384227977d0
|
||||
cart_to_sphe_7 ( 4, 2) = -0.17963167078872714852d0
|
||||
cart_to_sphe_7 ( 6, 2) = 1.4370533663098171882d0
|
||||
cart_to_sphe_7 (11, 2) = -0.1338895422651523892d0
|
||||
cart_to_sphe_7 (13, 2) = 0.62718150750531807803d0
|
||||
cart_to_sphe_7 (15, 2) = -2.1422326762424382273d0
|
||||
cart_to_sphe_7 (22, 2) = -0.1146561540164598136d0
|
||||
cart_to_sphe_7 (24, 2) = 0.47901778876993906273d0
|
||||
cart_to_sphe_7 (26, 2) = -0.95803557753987812546d0
|
||||
cart_to_sphe_7 (28, 2) = 1.4675987714106856141d0
|
||||
cart_to_sphe_7 ( 2, 3) = -0.1146561540164598136d0
|
||||
cart_to_sphe_7 ( 7, 3) = -0.1338895422651523892d0
|
||||
cart_to_sphe_7 ( 9, 3) = 0.47901778876993906273d0
|
||||
cart_to_sphe_7 (16, 3) = -0.17963167078872714852d0
|
||||
cart_to_sphe_7 (18, 3) = 0.62718150750531807803d0
|
||||
cart_to_sphe_7 (20, 3) = -0.95803557753987812546d0
|
||||
cart_to_sphe_7 (29, 3) = -0.41339864235384227977d0
|
||||
cart_to_sphe_7 (31, 3) = 1.4370533663098171882d0
|
||||
cart_to_sphe_7 (33, 3) = -2.1422326762424382273d0
|
||||
cart_to_sphe_7 (35, 3) = 1.4675987714106856141d0
|
||||
cart_to_sphe_7 ( 3, 4) = 0.84254721963085980365d0
|
||||
cart_to_sphe_7 ( 8, 4) = 0.14666864502533059662d0
|
||||
cart_to_sphe_7 (10, 4) = -1.7491256557036030854d0
|
||||
cart_to_sphe_7 (17, 4) = -0.14666864502533059662d0
|
||||
cart_to_sphe_7 (21, 4) = 1.4080189922431737275d0
|
||||
cart_to_sphe_7 (30, 4) = -0.84254721963085980365d0
|
||||
cart_to_sphe_7 (32, 4) = 1.7491256557036030854d0
|
||||
cart_to_sphe_7 (34, 4) = -1.4080189922431737275d0
|
||||
cart_to_sphe_7 ( 5, 5) = 0.50807509012231371428d0
|
||||
cart_to_sphe_7 (12, 5) = 0.49583051751369852316d0
|
||||
cart_to_sphe_7 (14, 5) = -1.3222147133698627284d0
|
||||
cart_to_sphe_7 (23, 5) = 0.50807509012231371428d0
|
||||
cart_to_sphe_7 (25, 5) = -1.3222147133698627284d0
|
||||
cart_to_sphe_7 (27, 5) = 1.6258402883914038857d0
|
||||
cart_to_sphe_7 ( 1, 6) = 0.42961647140211000062d0
|
||||
cart_to_sphe_7 ( 4, 6) = -0.062226236090912312563d0
|
||||
cart_to_sphe_7 ( 6, 6) = -1.2445247218182462513d0
|
||||
cart_to_sphe_7 (11, 6) = -0.23190348980538452414d0
|
||||
cart_to_sphe_7 (13, 6) = 0.54315511828342602619d0
|
||||
cart_to_sphe_7 (15, 6) = 1.2368186122953841287d0
|
||||
cart_to_sphe_7 (22, 6) = -0.35746251148251142922d0
|
||||
cart_to_sphe_7 (24, 6) = 1.2445247218182462513d0
|
||||
cart_to_sphe_7 (26, 6) = -1.6593662957576616683d0
|
||||
cart_to_sphe_7 ( 2, 7) = 0.35746251148251142922d0
|
||||
cart_to_sphe_7 ( 7, 7) = 0.23190348980538452414d0
|
||||
cart_to_sphe_7 ( 9, 7) = -1.2445247218182462513d0
|
||||
cart_to_sphe_7 (16, 7) = 0.062226236090912312563d0
|
||||
cart_to_sphe_7 (18, 7) = -0.54315511828342602619d0
|
||||
cart_to_sphe_7 (20, 7) = 1.6593662957576616683d0
|
||||
cart_to_sphe_7 (29, 7) = -0.42961647140211000062d0
|
||||
cart_to_sphe_7 (31, 7) = 1.2445247218182462513d0
|
||||
cart_to_sphe_7 (33, 7) = -1.2368186122953841287d0
|
||||
cart_to_sphe_7 ( 3, 8) = -0.79037935147039945351d0
|
||||
cart_to_sphe_7 ( 8, 8) = 0.6879369240987588816d0
|
||||
cart_to_sphe_7 (10, 8) = 1.025515817677958738d0
|
||||
cart_to_sphe_7 (17, 8) = 0.6879369240987588816d0
|
||||
cart_to_sphe_7 (19, 8) = -1.8014417303072302517d0
|
||||
cart_to_sphe_7 (30, 8) = -0.79037935147039945351d0
|
||||
cart_to_sphe_7 (32, 8) = 1.025515817677958738d0
|
||||
cart_to_sphe_7 ( 5, 9) = -0.95323336395336381126d0
|
||||
cart_to_sphe_7 (14, 9) = 1.5504341823651057024d0
|
||||
cart_to_sphe_7 (23, 9) = 0.95323336395336381126d0
|
||||
cart_to_sphe_7 (25, 9) = -1.5504341823651057024d0
|
||||
cart_to_sphe_7 ( 1,10) = -0.47495887979908323849d0
|
||||
cart_to_sphe_7 ( 4,10) = 0.61914323168888299344d0
|
||||
cart_to_sphe_7 ( 6,10) = 0.82552430891851065792d0
|
||||
cart_to_sphe_7 (11,10) = 0.25637895441948968451d0
|
||||
cart_to_sphe_7 (13,10) = -1.8014417303072302517d0
|
||||
cart_to_sphe_7 (22,10) = -0.65864945955866621126d0
|
||||
cart_to_sphe_7 (24,10) = 1.3758738481975177632d0
|
||||
cart_to_sphe_7 ( 2,11) = -0.65864945955866621126d0
|
||||
cart_to_sphe_7 ( 7,11) = 0.25637895441948968451d0
|
||||
cart_to_sphe_7 ( 9,11) = 1.3758738481975177632d0
|
||||
cart_to_sphe_7 (16,11) = 0.61914323168888299344d0
|
||||
cart_to_sphe_7 (18,11) = -1.8014417303072302517d0
|
||||
cart_to_sphe_7 (29,11) = -0.47495887979908323849d0
|
||||
cart_to_sphe_7 (31,11) = 0.82552430891851065792d0
|
||||
cart_to_sphe_7 ( 3,12) = 0.67169328938139615748d0
|
||||
cart_to_sphe_7 ( 8,12) = -1.7539019000502850245d0
|
||||
cart_to_sphe_7 (17,12) = 1.7539019000502850245d0
|
||||
cart_to_sphe_7 (30,12) = -0.67169328938139615748d0
|
||||
cart_to_sphe_7 ( 5,13) = 1.2151388809514737933d0
|
||||
cart_to_sphe_7 (12,13) = -1.9764235376052370825d0
|
||||
cart_to_sphe_7 (23,13) = 1.2151388809514737933d0
|
||||
cart_to_sphe_7 ( 1,14) = 0.64725984928774934788d0
|
||||
cart_to_sphe_7 ( 4,14) = -1.96875d0
|
||||
cart_to_sphe_7 (11,14) = 2.4456993503903949804d0
|
||||
cart_to_sphe_7 (22,14) = -1.2566230789301937693d0
|
||||
cart_to_sphe_7 ( 2,15) = 1.2566230789301937693d0
|
||||
cart_to_sphe_7 ( 7,15) = -2.4456993503903949804d0
|
||||
cart_to_sphe_7 (16,15) = 1.96875d0
|
||||
cart_to_sphe_7 (29,15) = -0.64725984928774934788d0
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, cart_to_sphe_8, (45,17) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Spherical -> Cartesian Transformation matrix for l=8
|
||||
END_DOC
|
||||
cart_to_sphe_8 = 0.d0
|
||||
|
||||
cart_to_sphe_8 ( 1, 1) = 0.2734375d0
|
||||
cart_to_sphe_8 ( 4, 1) = 0.13566299095694674896d0
|
||||
cart_to_sphe_8 ( 6, 1) = -1.0853039276555739917d0
|
||||
cart_to_sphe_8 (11, 1) = 0.12099545906566282998d0
|
||||
cart_to_sphe_8 (13, 1) = -0.56678149117738375672d0
|
||||
cart_to_sphe_8 (15, 1) = 1.9359273450506052797d0
|
||||
cart_to_sphe_8 (22, 1) = 0.13566299095694674896d0
|
||||
cart_to_sphe_8 (24, 1) = -0.56678149117738375672d0
|
||||
cart_to_sphe_8 (26, 1) = 1.1335629823547675134d0
|
||||
cart_to_sphe_8 (28, 1) = -1.7364862842489183867d0
|
||||
cart_to_sphe_8 (37, 1) = 0.2734375d0
|
||||
cart_to_sphe_8 (39, 1) = -1.0853039276555739917d0
|
||||
cart_to_sphe_8 (41, 1) = 1.9359273450506052797d0
|
||||
cart_to_sphe_8 (43, 1) = -1.7364862842489183867d0
|
||||
cart_to_sphe_8 (45, 1) = 1.0d0
|
||||
cart_to_sphe_8 ( 3, 2) = -0.84721510698287244363d0
|
||||
cart_to_sphe_8 ( 8, 2) = -0.36813537731583001376d0
|
||||
cart_to_sphe_8 (10, 2) = 2.1951352762686132731d0
|
||||
cart_to_sphe_8 (17, 2) = -0.27439190953357665914d0
|
||||
cart_to_sphe_8 (19, 2) = 0.95803557753987812546d0
|
||||
cart_to_sphe_8 (21, 2) = -2.6341623315223359277d0
|
||||
cart_to_sphe_8 (30, 2) = -0.23497519304418891392d0
|
||||
cart_to_sphe_8 (32, 2) = 0.73171175875620442437d0
|
||||
cart_to_sphe_8 (34, 2) = -1.178033207410656044d0
|
||||
cart_to_sphe_8 (36, 2) = 1.5491933384829667541d0
|
||||
cart_to_sphe_8 ( 5, 3) = -0.23497519304418891392d0
|
||||
cart_to_sphe_8 (12, 3) = -0.27439190953357665914d0
|
||||
cart_to_sphe_8 (14, 3) = 0.73171175875620442437d0
|
||||
cart_to_sphe_8 (23, 3) = -0.36813537731583001376d0
|
||||
cart_to_sphe_8 (25, 3) = 0.95803557753987812546d0
|
||||
cart_to_sphe_8 (27, 3) = -1.178033207410656044d0
|
||||
cart_to_sphe_8 (38, 3) = -0.84721510698287244363d0
|
||||
cart_to_sphe_8 (40, 3) = 2.1951352762686132731d0
|
||||
cart_to_sphe_8 (42, 3) = -2.6341623315223359277d0
|
||||
cart_to_sphe_8 (44, 3) = 1.5491933384829667541d0
|
||||
cart_to_sphe_8 ( 1, 4) = -0.39218438743784791311d0
|
||||
cart_to_sphe_8 ( 4, 4) = -0.0972889728117695298d0
|
||||
cart_to_sphe_8 ( 6, 4) = 1.459334592176542947d0
|
||||
cart_to_sphe_8 (13, 4) = 0.25403754506115685714d0
|
||||
cart_to_sphe_8 (15, 4) = -2.3138757483972597747d0
|
||||
cart_to_sphe_8 (22, 4) = 0.0972889728117695298d0
|
||||
cart_to_sphe_8 (24, 4) = -0.25403754506115685714d0
|
||||
cart_to_sphe_8 (28, 4) = 1.5566235649883124768d0
|
||||
cart_to_sphe_8 (37, 4) = 0.39218438743784791311d0
|
||||
cart_to_sphe_8 (39, 4) = -1.459334592176542947d0
|
||||
cart_to_sphe_8 (41, 4) = 2.3138757483972597747d0
|
||||
cart_to_sphe_8 (43, 4) = -1.5566235649883124768d0
|
||||
cart_to_sphe_8 ( 2, 5) = -0.20252314682524563222d0
|
||||
cart_to_sphe_8 ( 7, 5) = -0.1967766362666553471d0
|
||||
cart_to_sphe_8 ( 9, 5) = 0.8800118701519835797d0
|
||||
cart_to_sphe_8 (16, 5) = -0.1967766362666553471d0
|
||||
cart_to_sphe_8 (18, 5) = 0.85880364827689588344d0
|
||||
cart_to_sphe_8 (20, 5) = -1.7491256557036030854d0
|
||||
cart_to_sphe_8 (29, 5) = -0.20252314682524563222d0
|
||||
cart_to_sphe_8 (31, 5) = 0.8800118701519835797d0
|
||||
cart_to_sphe_8 (33, 5) = -1.7491256557036030854d0
|
||||
cart_to_sphe_8 (35, 5) = 1.7974340685458342478d0
|
||||
cart_to_sphe_8 ( 3, 6) = 0.82265291131801144316d0
|
||||
cart_to_sphe_8 ( 8, 6) = -0.11915417049417047641d0
|
||||
cart_to_sphe_8 (10, 6) = -1.7762455001837659611d0
|
||||
cart_to_sphe_8 (17, 6) = -0.44406137504594149028d0
|
||||
cart_to_sphe_8 (19, 6) = 0.77521709118255285119d0
|
||||
cart_to_sphe_8 (21, 6) = 1.4209964001470127689d0
|
||||
cart_to_sphe_8 (30, 6) = -0.68448859700003543819d0
|
||||
cart_to_sphe_8 (32, 6) = 1.7762455001837659611d0
|
||||
cart_to_sphe_8 (34, 6) = -1.9064667279067276225d0
|
||||
cart_to_sphe_8 ( 5, 7) = 0.68448859700003543819d0
|
||||
cart_to_sphe_8 (12, 7) = 0.44406137504594149028d0
|
||||
cart_to_sphe_8 (14, 7) = -1.7762455001837659611d0
|
||||
cart_to_sphe_8 (23, 7) = 0.11915417049417047641d0
|
||||
cart_to_sphe_8 (25, 7) = -0.77521709118255285119d0
|
||||
cart_to_sphe_8 (27, 7) = 1.9064667279067276225d0
|
||||
cart_to_sphe_8 (38, 7) = -0.82265291131801144316d0
|
||||
cart_to_sphe_8 (40, 7) = 1.7762455001837659611d0
|
||||
cart_to_sphe_8 (42, 7) = -1.4209964001470127689d0
|
||||
cart_to_sphe_8 ( 1, 8) = 0.41132645565900572158d0
|
||||
cart_to_sphe_8 ( 4, 8) = -0.20407507102873838124d0
|
||||
cart_to_sphe_8 ( 6, 8) = -1.2244504261724302874d0
|
||||
cart_to_sphe_8 (11, 8) = -0.3033516698106721761d0
|
||||
cart_to_sphe_8 (13, 8) = 1.0657473001102595767d0
|
||||
cart_to_sphe_8 (15, 8) = 1.2134066792426887044d0
|
||||
cart_to_sphe_8 (22, 8) = -0.20407507102873838124d0
|
||||
cart_to_sphe_8 (24, 8) = 1.0657473001102595767d0
|
||||
cart_to_sphe_8 (26, 8) = -2.1314946002205191534d0
|
||||
cart_to_sphe_8 (37, 8) = 0.41132645565900572158d0
|
||||
cart_to_sphe_8 (39, 8) = -1.2244504261724302874d0
|
||||
cart_to_sphe_8 (41, 8) = 1.2134066792426887044d0
|
||||
cart_to_sphe_8 ( 2, 9) = 0.42481613669916071115d0
|
||||
cart_to_sphe_8 ( 7, 9) = 0.13758738481975177632d0
|
||||
cart_to_sphe_8 ( 9, 9) = -1.4767427774562605828d0
|
||||
cart_to_sphe_8 (16, 9) = -0.13758738481975177632d0
|
||||
cart_to_sphe_8 (20, 9) = 1.8344984642633570176d0
|
||||
cart_to_sphe_8 (29, 9) = -0.42481613669916071115d0
|
||||
cart_to_sphe_8 (31, 9) = 1.4767427774562605828d0
|
||||
cart_to_sphe_8 (33, 9) = -1.8344984642633570176d0
|
||||
cart_to_sphe_8 ( 3,10) = -0.76584818175667166625d0
|
||||
cart_to_sphe_8 ( 8,10) = 0.99833846339806020718d0
|
||||
cart_to_sphe_8 (10,10) = 0.99215674164922147144d0
|
||||
cart_to_sphe_8 (17,10) = 0.41339864235384227977d0
|
||||
cart_to_sphe_8 (19,10) = -2.1650635094610966169d0
|
||||
cart_to_sphe_8 (30,10) = -1.0620403417479017779d0
|
||||
cart_to_sphe_8 (32,10) = 1.6535945694153691191d0
|
||||
cart_to_sphe_8 ( 5,11) = -1.0620403417479017779d0
|
||||
cart_to_sphe_8 (12,11) = 0.41339864235384227977d0
|
||||
cart_to_sphe_8 (14,11) = 1.6535945694153691191d0
|
||||
cart_to_sphe_8 (23,11) = 0.99833846339806020718d0
|
||||
cart_to_sphe_8 (25,11) = -2.1650635094610966169d0
|
||||
cart_to_sphe_8 (38,11) = -0.76584818175667166625d0
|
||||
cart_to_sphe_8 (40,11) = 0.99215674164922147144d0
|
||||
cart_to_sphe_8 ( 1,12) = -0.45768182862115030664d0
|
||||
cart_to_sphe_8 ( 4,12) = 0.79475821795059156217d0
|
||||
cart_to_sphe_8 ( 6,12) = 0.79475821795059156217d0
|
||||
cart_to_sphe_8 (13,12) = -2.0752447144854989366d0
|
||||
cart_to_sphe_8 (22,12) = -0.79475821795059156217d0
|
||||
cart_to_sphe_8 (24,12) = 2.0752447144854989366d0
|
||||
cart_to_sphe_8 (37,12) = 0.45768182862115030664d0
|
||||
cart_to_sphe_8 (39,12) = -0.79475821795059156217d0
|
||||
cart_to_sphe_8 ( 2,13) = -0.70903764004458888811d0
|
||||
cart_to_sphe_8 ( 7,13) = 0.53582588123382020898d0
|
||||
cart_to_sphe_8 ( 9,13) = 1.4377717134510610478d0
|
||||
cart_to_sphe_8 (16,13) = 0.53582588123382020898d0
|
||||
cart_to_sphe_8 (18,13) = -2.338535866733713366d0
|
||||
cart_to_sphe_8 (29,13) = -0.70903764004458888811d0
|
||||
cart_to_sphe_8 (31,13) = 1.4377717134510610478d0
|
||||
cart_to_sphe_8 ( 3,14) = 0.64725984928774934788d0
|
||||
cart_to_sphe_8 ( 8,14) = -1.96875d0
|
||||
cart_to_sphe_8 (17,14) = 2.4456993503903949804d0
|
||||
cart_to_sphe_8 (30,14) = -1.2566230789301937693d0
|
||||
cart_to_sphe_8 ( 5,15) = 1.2566230789301937693d0
|
||||
cart_to_sphe_8 (12,15) = -2.4456993503903949804d0
|
||||
cart_to_sphe_8 (23,15) = 1.96875d0
|
||||
cart_to_sphe_8 (38,15) = -0.64725984928774934788d0
|
||||
cart_to_sphe_8 ( 1,16) = 0.626706654240043952d0
|
||||
cart_to_sphe_8 ( 4,16) = -2.176535018670731151d0
|
||||
cart_to_sphe_8 (11,16) = 3.2353561313826025233d0
|
||||
cart_to_sphe_8 (22,16) = -2.176535018670731151d0
|
||||
cart_to_sphe_8 (37,16) = 0.626706654240043952d0
|
||||
cart_to_sphe_8 ( 2,17) = 1.2945196985754986958d0
|
||||
cart_to_sphe_8 ( 7,17) = -2.9348392204684739765d0
|
||||
cart_to_sphe_8 (16,17) = 2.9348392204684739765d0
|
||||
cart_to_sphe_8 (29,17) = -1.2945196985754986958d0
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, cart_to_sphe_9, (55,19) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Spherical -> Cartesian Transformation matrix for l=9
|
||||
END_DOC
|
||||
cart_to_sphe_9 = 0.d0
|
||||
|
||||
cart_to_sphe_9 ( 3, 1) = 0.59686501473785067702d0
|
||||
cart_to_sphe_9 ( 8, 1) = 0.29612797475437320937d0
|
||||
cart_to_sphe_9 (10, 1) = -1.7657660842403202261d0
|
||||
cart_to_sphe_9 (17, 1) = 0.26411138361943717788d0
|
||||
cart_to_sphe_9 (19, 1) = -0.92214126273187869253d0
|
||||
cart_to_sphe_9 (21, 1) = 2.5354692827465969076d0
|
||||
cart_to_sphe_9 (30, 1) = 0.29612797475437320937d0
|
||||
cart_to_sphe_9 (32, 1) = -0.92214126273187869253d0
|
||||
cart_to_sphe_9 (34, 1) = 1.4846187947947014119d0
|
||||
cart_to_sphe_9 (36, 1) = -1.952374120367905548d0
|
||||
cart_to_sphe_9 (47, 1) = 0.59686501473785067702d0
|
||||
cart_to_sphe_9 (49, 1) = -1.7657660842403202261d0
|
||||
cart_to_sphe_9 (51, 1) = 2.5354692827465969076d0
|
||||
cart_to_sphe_9 (53, 1) = -1.952374120367905548d0
|
||||
cart_to_sphe_9 (55, 1) = 1.0d0
|
||||
cart_to_sphe_9 ( 1, 2) = 0.36685490255855924707d0
|
||||
cart_to_sphe_9 ( 4, 2) = 0.15916400393009351387d0
|
||||
cart_to_sphe_9 ( 6, 2) = -1.5916400393009351387d0
|
||||
cart_to_sphe_9 (11, 2) = 0.11811420148091719529d0
|
||||
cart_to_sphe_9 (13, 2) = -0.6916059470489090194d0
|
||||
cart_to_sphe_9 (15, 2) = 3.1497120394911252077d0
|
||||
cart_to_sphe_9 (22, 2) = 0.098709324918124403125d0
|
||||
cart_to_sphe_9 (24, 2) = -0.51549263708149354579d0
|
||||
cart_to_sphe_9 (26, 2) = 1.3746470322173161221d0
|
||||
cart_to_sphe_9 (28, 2) = -3.1586983973799809d0
|
||||
cart_to_sphe_9 (37, 2) = 0.088975383089683195547d0
|
||||
cart_to_sphe_9 (39, 2) = -0.44144152106008005653d0
|
||||
cart_to_sphe_9 (41, 2) = 1.0499040131637084026d0
|
||||
cart_to_sphe_9 (43, 2) = -1.4126128673922561809d0
|
||||
cart_to_sphe_9 (45, 2) = 1.62697843363992129d0
|
||||
cart_to_sphe_9 ( 2, 3) = 0.088975383089683195547d0
|
||||
cart_to_sphe_9 ( 7, 3) = 0.098709324918124403125d0
|
||||
cart_to_sphe_9 ( 9, 3) = -0.44144152106008005653d0
|
||||
cart_to_sphe_9 (16, 3) = 0.11811420148091719529d0
|
||||
cart_to_sphe_9 (18, 3) = -0.51549263708149354579d0
|
||||
cart_to_sphe_9 (20, 3) = 1.0499040131637084026d0
|
||||
cart_to_sphe_9 (29, 3) = 0.15916400393009351387d0
|
||||
cart_to_sphe_9 (31, 3) = -0.6916059470489090194d0
|
||||
cart_to_sphe_9 (33, 3) = 1.3746470322173161221d0
|
||||
cart_to_sphe_9 (35, 3) = -1.4126128673922561809d0
|
||||
cart_to_sphe_9 (46, 3) = 0.36685490255855924707d0
|
||||
cart_to_sphe_9 (48, 3) = -1.5916400393009351387d0
|
||||
cart_to_sphe_9 (50, 3) = 3.1497120394911252077d0
|
||||
cart_to_sphe_9 (52, 3) = -3.1586983973799809d0
|
||||
cart_to_sphe_9 (54, 3) = 1.62697843363992129d0
|
||||
cart_to_sphe_9 ( 3, 4) = -0.83466307816035426155d0
|
||||
cart_to_sphe_9 ( 8, 4) = -0.2070544267420625878d0
|
||||
cart_to_sphe_9 (10, 4) = 2.3149388661875113029d0
|
||||
cart_to_sphe_9 (19, 4) = 0.40297913150666282783d0
|
||||
cart_to_sphe_9 (21, 4) = -2.9546917977869539993d0
|
||||
cart_to_sphe_9 (30, 4) = 0.2070544267420625878d0
|
||||
cart_to_sphe_9 (32, 4) = -0.40297913150666282783d0
|
||||
cart_to_sphe_9 (36, 4) = 1.7063893769835631924d0
|
||||
cart_to_sphe_9 (47, 4) = 0.83466307816035426155d0
|
||||
cart_to_sphe_9 (49, 4) = -2.3149388661875113029d0
|
||||
cart_to_sphe_9 (51, 4) = 2.9546917977869539993d0
|
||||
cart_to_sphe_9 (53, 4) = -1.7063893769835631924d0
|
||||
cart_to_sphe_9 ( 5, 5) = -0.43101816018790287844d0
|
||||
cart_to_sphe_9 (12, 5) = -0.4187881980957120927d0
|
||||
cart_to_sphe_9 (14, 5) = 1.395960660319040309d0
|
||||
cart_to_sphe_9 (23, 5) = -0.4187881980957120927d0
|
||||
cart_to_sphe_9 (25, 5) = 1.3623181102386339839d0
|
||||
cart_to_sphe_9 (27, 5) = -2.2335370565104644944d0
|
||||
cart_to_sphe_9 (38, 5) = -0.43101816018790287844d0
|
||||
cart_to_sphe_9 (40, 5) = 1.395960660319040309d0
|
||||
cart_to_sphe_9 (42, 5) = -2.2335370565104644944d0
|
||||
cart_to_sphe_9 (44, 5) = 1.9703687322875560157d0
|
||||
cart_to_sphe_9 ( 1, 6) = -0.37548796377180986812d0
|
||||
cart_to_sphe_9 ( 6, 6) = 1.4661859659554465543d0
|
||||
cart_to_sphe_9 (11, 6) = 0.12089373945199884835d0
|
||||
cart_to_sphe_9 (13, 6) = -0.21236437647040795145d0
|
||||
cart_to_sphe_9 (15, 6) = -2.417874789039976967d0
|
||||
cart_to_sphe_9 (22, 6) = 0.20206443016189559856d0
|
||||
cart_to_sphe_9 (24, 6) = -0.79143530297864839268d0
|
||||
cart_to_sphe_9 (26, 6) = 1.0552470706381978569d0
|
||||
cart_to_sphe_9 (28, 6) = 1.6165154412951647885d0
|
||||
cart_to_sphe_9 (37, 6) = 0.27320762396104757397d0
|
||||
cart_to_sphe_9 (39, 6) = -1.2199404645272449631d0
|
||||
cart_to_sphe_9 (41, 6) = 2.417874789039976967d0
|
||||
cart_to_sphe_9 (43, 6) = -2.16878304804843549d0
|
||||
cart_to_sphe_9 ( 2, 7) = -0.27320762396104757397d0
|
||||
cart_to_sphe_9 ( 7, 7) = -0.20206443016189559856d0
|
||||
cart_to_sphe_9 ( 9, 7) = 1.2199404645272449631d0
|
||||
cart_to_sphe_9 (16, 7) = -0.12089373945199884835d0
|
||||
cart_to_sphe_9 (18, 7) = 0.79143530297864839268d0
|
||||
cart_to_sphe_9 (20, 7) = -2.417874789039976967d0
|
||||
cart_to_sphe_9 (31, 7) = 0.21236437647040795145d0
|
||||
cart_to_sphe_9 (33, 7) = -1.0552470706381978569d0
|
||||
cart_to_sphe_9 (35, 7) = 2.16878304804843549d0
|
||||
cart_to_sphe_9 (46, 7) = 0.37548796377180986812d0
|
||||
cart_to_sphe_9 (48, 7) = -1.4661859659554465543d0
|
||||
cart_to_sphe_9 (50, 7) = 2.417874789039976967d0
|
||||
cart_to_sphe_9 (52, 7) = -1.6165154412951647885d0
|
||||
cart_to_sphe_9 ( 3, 8) = 0.80430146722719804411d0
|
||||
cart_to_sphe_9 ( 8, 8) = -0.39904527606894581113d0
|
||||
cart_to_sphe_9 (10, 8) = -1.7845847267806657796d0
|
||||
cart_to_sphe_9 (17, 8) = -0.59316922059788797031d0
|
||||
cart_to_sphe_9 (19, 8) = 1.5532816304615888184d0
|
||||
cart_to_sphe_9 (21, 8) = 1.4236061294349311288d0
|
||||
cart_to_sphe_9 (30, 8) = -0.39904527606894581113d0
|
||||
cart_to_sphe_9 (32, 8) = 1.5532816304615888184d0
|
||||
cart_to_sphe_9 (34, 8) = -2.5007351860179508607d0
|
||||
cart_to_sphe_9 (47, 8) = 0.80430146722719804411d0
|
||||
cart_to_sphe_9 (49, 8) = -1.7845847267806657796d0
|
||||
cart_to_sphe_9 (51, 8) = 1.4236061294349311288d0
|
||||
cart_to_sphe_9 ( 5, 9) = 0.83067898344030094085d0
|
||||
cart_to_sphe_9 (12, 9) = 0.26903627024228973454d0
|
||||
cart_to_sphe_9 (14, 9) = -2.1522901619383178764d0
|
||||
cart_to_sphe_9 (23, 9) = -0.26903627024228973454d0
|
||||
cart_to_sphe_9 (27, 9) = 2.1522901619383178764d0
|
||||
cart_to_sphe_9 (38, 9) = -0.83067898344030094085d0
|
||||
cart_to_sphe_9 (40, 9) = 2.1522901619383178764d0
|
||||
cart_to_sphe_9 (42, 9) = -2.1522901619383178764d0
|
||||
cart_to_sphe_9 ( 1,10) = 0.39636409043643194293d0
|
||||
cart_to_sphe_9 ( 4,10) = -0.34393377440500167929d0
|
||||
cart_to_sphe_9 ( 6,10) = -1.2037682104175058775d0
|
||||
cart_to_sphe_9 (11,10) = -0.29776858550677551679d0
|
||||
cart_to_sphe_9 (13,10) = 1.5691988753163563388d0
|
||||
cart_to_sphe_9 (15,10) = 1.1910743420271020672d0
|
||||
cart_to_sphe_9 (24,10) = 0.64978432507844251538d0
|
||||
cart_to_sphe_9 (26,10) = -2.5991373003137700615d0
|
||||
cart_to_sphe_9 (37,10) = 0.48066206207978815025d0
|
||||
cart_to_sphe_9 (39,10) = -1.6693261563207085231d0
|
||||
cart_to_sphe_9 (41,10) = 1.9851239033785034453d0
|
||||
cart_to_sphe_9 ( 2,11) = 0.48066206207978815025d0
|
||||
cart_to_sphe_9 ( 9,11) = -1.6693261563207085231d0
|
||||
cart_to_sphe_9 (16,11) = -0.29776858550677551679d0
|
||||
cart_to_sphe_9 (18,11) = 0.64978432507844251538d0
|
||||
cart_to_sphe_9 (20,11) = 1.9851239033785034453d0
|
||||
cart_to_sphe_9 (29,11) = -0.34393377440500167929d0
|
||||
cart_to_sphe_9 (31,11) = 1.5691988753163563388d0
|
||||
cart_to_sphe_9 (33,11) = -2.5991373003137700615d0
|
||||
cart_to_sphe_9 (46,11) = 0.39636409043643194293d0
|
||||
cart_to_sphe_9 (48,11) = -1.2037682104175058775d0
|
||||
cart_to_sphe_9 (50,11) = 1.1910743420271020672d0
|
||||
cart_to_sphe_9 ( 3,12) = -0.74463846463549402274d0
|
||||
cart_to_sphe_9 ( 8,12) = 1.2930544805637086353d0
|
||||
cart_to_sphe_9 (10,12) = 0.96378590571704436469d0
|
||||
cart_to_sphe_9 (19,12) = -2.5166038696554342464d0
|
||||
cart_to_sphe_9 (30,12) = -1.2930544805637086353d0
|
||||
cart_to_sphe_9 (32,12) = 2.5166038696554342464d0
|
||||
cart_to_sphe_9 (47,12) = 0.74463846463549402274d0
|
||||
cart_to_sphe_9 (49,12) = -0.96378590571704436469d0
|
||||
cart_to_sphe_9 ( 5,13) = -1.1535889489914915606d0
|
||||
cart_to_sphe_9 (12,13) = 0.87177715295353129935d0
|
||||
cart_to_sphe_9 (14,13) = 1.7435543059070625987d0
|
||||
cart_to_sphe_9 (23,13) = 0.87177715295353129935d0
|
||||
cart_to_sphe_9 (25,13) = -2.8358912905407192076d0
|
||||
cart_to_sphe_9 (38,13) = -1.1535889489914915606d0
|
||||
cart_to_sphe_9 (40,13) = 1.7435543059070625987d0
|
||||
cart_to_sphe_9 ( 1,14) = -0.44314852502786805507d0
|
||||
cart_to_sphe_9 ( 4,14) = 0.96132412415957630049d0
|
||||
cart_to_sphe_9 ( 6,14) = 0.76905929932766104039d0
|
||||
cart_to_sphe_9 (11,14) = -0.33291539937855436029d0
|
||||
cart_to_sphe_9 (13,14) = -2.3392235702823930554d0
|
||||
cart_to_sphe_9 (22,14) = -0.83466307816035426155d0
|
||||
cart_to_sphe_9 (24,14) = 2.9059238431784376645d0
|
||||
cart_to_sphe_9 (37,14) = 0.75235513151094117345d0
|
||||
cart_to_sphe_9 (39,14) = -1.4930907048606177933d0
|
||||
cart_to_sphe_9 ( 2,15) = -0.75235513151094117345d0
|
||||
cart_to_sphe_9 ( 7,15) = 0.83466307816035426155d0
|
||||
cart_to_sphe_9 ( 9,15) = 1.4930907048606177933d0
|
||||
cart_to_sphe_9 (16,15) = 0.33291539937855436029d0
|
||||
cart_to_sphe_9 (18,15) = -2.9059238431784376645d0
|
||||
cart_to_sphe_9 (29,15) = -0.96132412415957630049d0
|
||||
cart_to_sphe_9 (31,15) = 2.3392235702823930554d0
|
||||
cart_to_sphe_9 (46,15) = 0.44314852502786805507d0
|
||||
cart_to_sphe_9 (48,15) = -0.76905929932766104039d0
|
||||
cart_to_sphe_9 ( 3,16) = 0.626706654240043952d0
|
||||
cart_to_sphe_9 ( 8,16) = -2.176535018670731151d0
|
||||
cart_to_sphe_9 (17,16) = 3.2353561313826025233d0
|
||||
cart_to_sphe_9 (30,16) = -2.176535018670731151d0
|
||||
cart_to_sphe_9 (47,16) = 0.626706654240043952d0
|
||||
cart_to_sphe_9 ( 5,17) = 1.2945196985754986958d0
|
||||
cart_to_sphe_9 (12,17) = -2.9348392204684739765d0
|
||||
cart_to_sphe_9 (23,17) = 2.9348392204684739765d0
|
||||
cart_to_sphe_9 (38,17) = -1.2945196985754986958d0
|
||||
cart_to_sphe_9 ( 1,18) = 0.60904939217552380708d0
|
||||
cart_to_sphe_9 ( 4,18) = -2.3781845426185916576d0
|
||||
cart_to_sphe_9 (11,18) = 4.1179360680974030877d0
|
||||
cart_to_sphe_9 (22,18) = -3.4414040330583097636d0
|
||||
cart_to_sphe_9 (37,18) = 1.3294455750836041652d0
|
||||
cart_to_sphe_9 ( 2,19) = 1.3294455750836041652d0
|
||||
cart_to_sphe_9 ( 7,19) = -3.4414040330583097636d0
|
||||
cart_to_sphe_9 (16,19) = 4.1179360680974030877d0
|
||||
cart_to_sphe_9 (29,19) = -2.3781845426185916576d0
|
||||
cart_to_sphe_9 (46,19) = 0.60904939217552380708d0
|
||||
END_PROVIDER
|
||||
|
||||
|
|
@ -95,12 +95,13 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
|
|||
exit
|
||||
endif
|
||||
enddo
|
||||
i += 1
|
||||
|
||||
if (i > N_det) then
|
||||
if (i >= N_det) then
|
||||
return
|
||||
endif
|
||||
|
||||
i += 1
|
||||
|
||||
!DIR$ FORCEINLINE
|
||||
do while (det_search_key(psi_det_sorted_bit(1,1,i),Nint) == det_ref)
|
||||
if ( (key(1,1) /= psi_det_sorted_bit(1,1,i)).or. &
|
||||
|
|
|
|||
|
|
@ -199,8 +199,6 @@ subroutine get_double_excitation(det1,det2,exc,phase,Nint)
|
|||
endif
|
||||
enddo
|
||||
|
||||
! TODO : Voir si il faut sortir i,n,k,m du case.
|
||||
|
||||
select case (exc(0,1,ispin))
|
||||
case(0)
|
||||
cycle
|
||||
|
|
@ -211,10 +209,10 @@ subroutine get_double_excitation(det1,det2,exc,phase,Nint)
|
|||
|
||||
ASSERT (low > 0)
|
||||
j = ishft(low-1,-bit_kind_shift)+1 ! Find integer in array(Nint)
|
||||
n = iand(low,bit_kind_size-1) ! mod(low,bit_kind_size)
|
||||
n = iand(low-1,bit_kind_size-1)+1 ! mod(low,bit_kind_size)
|
||||
ASSERT (high > 0)
|
||||
k = ishft(high-1,-bit_kind_shift)+1
|
||||
m = iand(high,bit_kind_size-1)
|
||||
m = iand(high-1,bit_kind_size-1)+1
|
||||
|
||||
if (j==k) then
|
||||
nperm = nperm + popcnt(iand(det1(j,ispin), &
|
||||
|
|
@ -222,8 +220,10 @@ subroutine get_double_excitation(det1,det2,exc,phase,Nint)
|
|||
ibclr(-1_bit_kind,n)+1_bit_kind ) ))
|
||||
else
|
||||
nperm = nperm + popcnt(iand(det1(k,ispin), &
|
||||
ibset(0_bit_kind,m-1)-1_bit_kind)) + &
|
||||
popcnt(iand(det1(j,ispin), ibclr(-1_bit_kind,n) +1_bit_kind))
|
||||
ibset(0_bit_kind,m-1)-1_bit_kind))
|
||||
if (n < bit_kind_size) then
|
||||
nperm = nperm + popcnt(iand(det1(j,ispin), ibclr(-1_bit_kind,n) +1_bit_kind))
|
||||
endif
|
||||
do i=j+1,k-1
|
||||
nperm = nperm + popcnt(det1(i,ispin))
|
||||
end do
|
||||
|
|
@ -237,10 +237,10 @@ subroutine get_double_excitation(det1,det2,exc,phase,Nint)
|
|||
|
||||
ASSERT (low > 0)
|
||||
j = ishft(low-1,-bit_kind_shift)+1 ! Find integer in array(Nint)
|
||||
n = iand(low,bit_kind_size-1) ! mod(low,bit_kind_size)
|
||||
n = iand(low-1,bit_kind_size-1)+1 ! mod(low,bit_kind_size)
|
||||
ASSERT (high > 0)
|
||||
k = ishft(high-1,-bit_kind_shift)+1
|
||||
m = iand(high,bit_kind_size-1)
|
||||
m = iand(high-1,bit_kind_size-1)+1
|
||||
|
||||
if (j==k) then
|
||||
nperm = nperm + popcnt(iand(det1(j,ispin), &
|
||||
|
|
@ -248,8 +248,10 @@ subroutine get_double_excitation(det1,det2,exc,phase,Nint)
|
|||
ibclr(-1_bit_kind,n)+1_bit_kind ) ))
|
||||
else
|
||||
nperm = nperm + popcnt(iand(det1(k,ispin), &
|
||||
ibset(0_bit_kind,m-1)-1_bit_kind)) + &
|
||||
popcnt(iand(det1(j,ispin), ibclr(-1_bit_kind,n) +1_bit_kind))
|
||||
ibset(0_bit_kind,m-1)-1_bit_kind))
|
||||
if (n < bit_kind_size) then
|
||||
nperm = nperm + popcnt(iand(det1(j,ispin), ibclr(-1_bit_kind,n) +1_bit_kind))
|
||||
endif
|
||||
do l=j+1,k-1
|
||||
nperm = nperm + popcnt(det1(l,ispin))
|
||||
end do
|
||||
|
|
@ -328,16 +330,18 @@ subroutine get_mono_excitation(det1,det2,exc,phase,Nint)
|
|||
|
||||
ASSERT (low > 0)
|
||||
j = ishft(low-1,-bit_kind_shift)+1 ! Find integer in array(Nint)
|
||||
n = iand(low,bit_kind_size-1) ! mod(low,bit_kind_size)
|
||||
n = iand(low-1,bit_kind_size-1)+1 ! mod(low,bit_kind_size)
|
||||
ASSERT (high > 0)
|
||||
k = ishft(high-1,-bit_kind_shift)+1
|
||||
m = iand(high,bit_kind_size-1)
|
||||
m = iand(high-1,bit_kind_size-1)+1
|
||||
if (j==k) then
|
||||
nperm = popcnt(iand(det1(j,ispin), &
|
||||
iand(ibset(0_bit_kind,m-1)-1_bit_kind,ibclr(-1_bit_kind,n)+1_bit_kind)))
|
||||
else
|
||||
nperm = nperm + popcnt(iand(det1(k,ispin),ibset(0_bit_kind,m-1)-1_bit_kind)) +&
|
||||
popcnt(iand(det1(j,ispin),ibclr(-1_bit_kind,n)+1_bit_kind))
|
||||
nperm = nperm + popcnt(iand(det1(k,ispin),ibset(0_bit_kind,m-1)-1_bit_kind))
|
||||
if (n < bit_kind_size) then
|
||||
nperm = nperm + popcnt(iand(det1(j,ispin),ibclr(-1_bit_kind,n)+1_bit_kind))
|
||||
endif
|
||||
do i=j+1,k-1
|
||||
nperm = nperm + popcnt(det1(i,ispin))
|
||||
end do
|
||||
|
|
|
|||
|
|
@ -1,13 +0,0 @@
|
|||
program guess_mimi
|
||||
BEGIN_DOC
|
||||
! Produce `H_core` MO orbital
|
||||
END_DOC
|
||||
implicit none
|
||||
character*(64) :: label
|
||||
|
||||
label = "Guess"
|
||||
call mo_as_eigvectors_of_mo_matrix(ao_overlap, &
|
||||
size(ao_overlap,1), &
|
||||
size(ao_overlap,2),label,-1)
|
||||
call save_mos
|
||||
end
|
||||
|
|
@ -1,10 +0,0 @@
|
|||
program prog_truncate_mo
|
||||
BEGIN_DOC
|
||||
! Truncate MO set
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: n
|
||||
write(*,*) 'Number of MOs to keep'
|
||||
read (*,*) n
|
||||
call save_mos_truncated(n)
|
||||
end
|
||||
|
|
@ -1,3 +1,87 @@
|
|||
BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_coef, (ao_num_align,ao_num)]
|
||||
&BEGIN_PROVIDER [ integer, ao_cart_to_sphe_num ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! matrix of the coefficients of the mos generated by the
|
||||
! orthonormalization by the S^{-1/2} canonical transformation of the aos
|
||||
! ao_cart_to_sphe_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital
|
||||
END_DOC
|
||||
integer :: i
|
||||
integer, external :: ao_power_index
|
||||
integer :: ibegin,j,k
|
||||
ao_cart_to_sphe_coef(:,:) = 0.d0
|
||||
! Assume order provided by ao_power_index
|
||||
i = 1
|
||||
ao_cart_to_sphe_num = 0
|
||||
do while (i <= ao_num)
|
||||
select case ( ao_l(i) )
|
||||
case (0)
|
||||
ao_cart_to_sphe_coef(i,i) = 1.d0
|
||||
i += 1
|
||||
ao_cart_to_sphe_num += 1
|
||||
BEGIN_TEMPLATE
|
||||
case ($SHELL)
|
||||
if (ao_power(i,1) == $SHELL) then
|
||||
do k=1,size(cart_to_sphe_$SHELL,2)
|
||||
do j=1,size(cart_to_sphe_$SHELL,1)
|
||||
ao_cart_to_sphe_coef(i+j-1,i+k-1) = cart_to_sphe_$SHELL(j,k)
|
||||
enddo
|
||||
enddo
|
||||
i += size(cart_to_sphe_$SHELL,1)
|
||||
ao_cart_to_sphe_num += size(cart_to_sphe_$SHELL,2)
|
||||
endif
|
||||
SUBST [ SHELL ]
|
||||
1;;
|
||||
2;;
|
||||
3;;
|
||||
4;;
|
||||
5;;
|
||||
6;;
|
||||
7;;
|
||||
8;;
|
||||
9;;
|
||||
END_TEMPLATE
|
||||
case default
|
||||
stop 'Error in ao_cart_to_sphe'
|
||||
end select
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_overlap, (ao_cart_to_sphe_num,ao_cart_to_sphe_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! AO overlap matrix in the spherical basis set
|
||||
END_DOC
|
||||
double precision, allocatable :: S(:,:)
|
||||
allocate (S(ao_cart_to_sphe_num,ao_num))
|
||||
|
||||
call dgemm('T','N',ao_cart_to_sphe_num,ao_num,ao_num, 1.d0, &
|
||||
ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1), &
|
||||
ao_overlap,size(ao_overlap,1), 0.d0, &
|
||||
S, size(S,1))
|
||||
|
||||
call dgemm('N','N',ao_cart_to_sphe_num,ao_cart_to_sphe_num,ao_num, 1.d0, &
|
||||
S, size(S,1), &
|
||||
ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1), 0.d0, &
|
||||
ao_cart_to_sphe_overlap,size(ao_cart_to_sphe_overlap,1))
|
||||
|
||||
deallocate(S)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_inv, (ao_cart_to_sphe_num,ao_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! AO_cart_to_sphe_coef^(-1)
|
||||
END_DOC
|
||||
|
||||
call get_pseudo_inverse(ao_cart_to_sphe_coef,ao_num,ao_cart_to_sphe_num, &
|
||||
ao_cart_to_sphe_inv, size(ao_cart_to_sphe_coef,1))
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, ao_ortho_canonical_coef, (ao_num_align,ao_num)]
|
||||
&BEGIN_PROVIDER [ integer, ao_ortho_canonical_num ]
|
||||
implicit none
|
||||
|
|
@ -11,14 +95,43 @@
|
|||
do i=1,ao_num
|
||||
ao_ortho_canonical_coef(i,i) = 1.d0
|
||||
enddo
|
||||
call ortho_canonical(ao_overlap,ao_num_align,ao_num,ao_ortho_canonical_coef,ao_num_align,ao_ortho_canonical_num)
|
||||
|
||||
if (ao_cartesian) then
|
||||
|
||||
ao_ortho_canonical_num = ao_num
|
||||
call ortho_canonical(ao_overlap,size(ao_overlap,1), &
|
||||
ao_num,ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1), &
|
||||
ao_ortho_canonical_num)
|
||||
|
||||
|
||||
else
|
||||
|
||||
double precision, allocatable :: S(:,:)
|
||||
|
||||
allocate(S(ao_cart_to_sphe_num,ao_cart_to_sphe_num))
|
||||
S = 0.d0
|
||||
do i=1,ao_cart_to_sphe_num
|
||||
S(i,i) = 1.d0
|
||||
enddo
|
||||
|
||||
ao_ortho_canonical_num = ao_cart_to_sphe_num
|
||||
call ortho_canonical (ao_cart_to_sphe_overlap, size(ao_cart_to_sphe_overlap,1), &
|
||||
ao_cart_to_sphe_num, S, size(S,1), ao_ortho_canonical_num)
|
||||
|
||||
call dgemm('N','N', ao_num, ao_ortho_canonical_num, ao_cart_to_sphe_num, 1.d0, &
|
||||
ao_cart_to_sphe_coef, size(ao_cart_to_sphe_coef,1), &
|
||||
S, size(S,1), &
|
||||
0.d0, ao_ortho_canonical_coef, size(ao_ortho_canonical_coef,1))
|
||||
|
||||
deallocate(S)
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, ao_ortho_canonical_overlap, (ao_ortho_canonical_num,ao_ortho_canonical_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! overlap matrix of the ao_ortho_canonical
|
||||
! supposed to be the Identity
|
||||
! overlap matrix of the ao_ortho_canonical.
|
||||
! Expected to be the Identity
|
||||
END_DOC
|
||||
integer :: i,j,k,l
|
||||
double precision :: c
|
||||
|
|
|
|||
|
|
@ -88,7 +88,6 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
|
|||
endif
|
||||
enddo
|
||||
do i=m+1,n
|
||||
print *, D(i)
|
||||
D(i) = 0.d0
|
||||
enddo
|
||||
|
||||
|
|
|
|||
|
|
@ -19,15 +19,11 @@ function eq() {
|
|||
echo "Error : " ${diff[1]}
|
||||
echo "Reference : " ${diff[3]}
|
||||
echo "Computed : " ${diff[2]}
|
||||
exit 127
|
||||
exit 1
|
||||
fi
|
||||
}
|
||||
|
||||
|
||||
function debug() {
|
||||
echo $@
|
||||
$@
|
||||
}
|
||||
|
||||
|
||||
# ___
|
||||
|
|
@ -104,11 +100,11 @@ function run_FCI() {
|
|||
}
|
||||
|
||||
@test "SCF H2O cc-pVDZ" {
|
||||
run_HF h2o.ezfio -76.0273597128267
|
||||
run_HF h2o.ezfio -76.0230273511649
|
||||
}
|
||||
|
||||
@test "FCI H2O cc-pVDZ" {
|
||||
run_FCI h2o.ezfio 2000 -76.2340571014912 -76.2472677390010
|
||||
run_FCI h2o.ezfio 10000 -76.2315960087713 -76.237428352199
|
||||
}
|
||||
|
||||
@test "CAS_SD H2O cc-pVDZ" {
|
||||
|
|
@ -117,10 +113,10 @@ function run_FCI() {
|
|||
ezfio set_file $INPUT
|
||||
ezfio set perturbation do_pt2_end False
|
||||
ezfio set determinants n_det_max 1000
|
||||
qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-25]"
|
||||
qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-23]"
|
||||
qp_run cas_sd_selected $INPUT
|
||||
energy="$(ezfio get cas_sd energy)"
|
||||
eq $energy -76.221690798159 1.E-6
|
||||
eq $energy -76.2085511296300 1.E-6
|
||||
}
|
||||
|
||||
@test "MRCC H2O cc-pVDZ" {
|
||||
|
|
@ -132,21 +128,22 @@ function run_FCI() {
|
|||
ezfio set determinants read_wf True
|
||||
qp_run mrcc_cassd $INPUT
|
||||
energy="$(ezfio get mrcc_cassd energy)"
|
||||
eq $energy -76.23072397513540 1.E-3
|
||||
eq $energy -76.2165731870755 1.E-3
|
||||
|
||||
}
|
||||
|
||||
|
||||
#=== H2O Pseudo
|
||||
@test "init H2O VDZ pseudo" {
|
||||
run_init h2o.xyz "-b 6-31g -p" h2o_pseudo.ezfio
|
||||
run_init h2o.xyz "-p bfd -b vdz-bfd" h2o_pseudo.ezfio
|
||||
}
|
||||
|
||||
@test "SCF H2O VDZ pseudo" {
|
||||
run_HF h2o_pseudo.ezfio -16.83640423847896
|
||||
run_HF h2o_pseudo.ezfio -16.9457263818675
|
||||
}
|
||||
|
||||
@test "FCI H2O VDZ pseudo" {
|
||||
run_FCI h2o_pseudo.ezfio 2000 -16.9735668007886 -16.9746915941369
|
||||
run_FCI h2o_pseudo.ezfio 2000 -17.1476897854369 -17.1598005211929
|
||||
}
|
||||
|
||||
#=== Convert
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user