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Shiv Upadhyay shivupa

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shivupa / anion_casinocut.png
Last active May 14, 2019 03:29
QMCPACK anion problem
anion_casinocut.png
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shivupa / C.qmcpp.xml
Last active May 20, 2019 12:08
C60 jastrow optimization problem
This file has been truncated, but you can view the full file.
<?xml version="1.0" encoding="UTF-8"?>
<pseudo version="0.5">
<header symbol="C" atomic-number="6" zval="4" relativistic="no"
polarized="no" creator="ppconvert" flavor="Troullier-Martins"
core-corrections="no" xc-functional-type="GGA"
xc-functional-parametrization="Perdew-Burke-Ernzerhof"/>
<grid type="linear" units="bohr" ri="0" rf="1.00000000000000e+01"
npts="10001"/>
<semilocal units="hartree" format="r*V" npots-down="2" npots-up="0"
l-local="1">
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shivupa / anion_allelec_res_4.0_no_sdci_psi4_norev.molden
Last active February 7, 2020 18:13
anion_allelec_res_4.0_no_sdci_psi4_norev.molden
[Molden Format]
made by pyscf v[1.7.0]
[Atoms] (AU)
X 1 0 0.00000000000000 0.00000000000000 0.00000000000000
O 2 8 0.00000000000000 3.27022208271000 5.46780349126600
H 3 1 0.00000000000000 2.62212539017500 3.77945414064200
H 4 1 0.00000000000000 5.06713619924200 5.26370740053900
O 5 8 0.00000000000000 -3.27022208271000 5.46780349126600
H 6 1 0.00000000000000 -2.62212539017500 3.77945414064200
H 7 1 0.00000000000000 -5.06713619924200 5.26370740053900
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shivupa / water_dlpno_ccsd.out
Created April 19, 2020 15:53
Water DLPNO CCSD
sbcast: error: Can't open `/ihome/kjordan/shu8/projects/code_tests/orca_cclib/geometryOptimizationOrca.xyz`: No such file or directory
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
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shivupa / CMakeLists.txt
Last active July 12, 2020 19:00
cmake_minimum_required(VERSION 3.6.0 FATAL_ERROR)
project(HFTEST)
set(CMAKE_CXX_STANDARD 20)
set(CMAKE_CXX_STANDARD_REQUIRED ON)
set(CMAKE_MODULE_PATH "${CMAKE_SOURCE_DIR}" ${CMAKE_MODULE_PATH})
set(CMAKE_LIBRARY_OUTPUT_DIRECTORY
${HFTEST_BINARY_DIR}/lib
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shivupa / CMakeLists.txt
Last active July 30, 2020 20:00
Slate Geev Example
# Set a requirement on the cmake version
cmake_minimum_required(VERSION 3.6.0 FATAL_ERROR)
#set(CMAKE_DEBUG_TARGET_PROPERTIES INCLUDE_DIRECTORIES)
# Set up the project and version info
project(SLATETEST CXX )
# set up where to find Find*.cmake files and where to put the things we build
set(CMAKE_MODULE_PATH "${CMAKE_SOURCE_DIR}/CMake" ${CMAKE_MODULE_PATH})
set(CMAKE_LIBRARY_OUTPUT_DIRECTORY
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shivupa / Default.h5
Last active December 15, 2020 03:16
Two-body Jastrow Issue
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shivupa / H_wpos.h5
Last active April 26, 2021 15:07
Two body Jastrow issue when there are more than 2 particle types but only one particle of each type
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shivupa / Li_wpos.h5
Last active April 26, 2021 15:55
One body Jastrow optimization issue when there are more than 2 particle types
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shivupa / CFOURissues
Last active June 14, 2021 16:56
CFOUR molden
CFOUR issues
-> CFOUR outputs "[Molden Format]white space" rather than [Molden Format]". Needs .strip()
-> CFOUR also puts "[Molden Format]" in the file twice.
-> We have run zero electron calculations with d,f,g,h functions individually to assist with the normalization and ordering.
-> CFOUR converts the AO basis back to the cartesian basis (regardless of if it was run in the spherical basis)