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Added a framework to do the DKH scalar relativistic corrections in PySCF #133

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Added a framework to do the DKH scalar relativistic corrections in PySCF #133

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4b44c2f
Added the DKH framework
JangidBhavnesh Dec 7, 2024
0f0dc26
Tried to update the CMakefile to compile the DKH
JangidBhavnesh Dec 7, 2024
f19cfcd
Example added for the dkh
JangidBhavnesh Dec 7, 2024
f4c7dc2
Unit test added
JangidBhavnesh Dec 7, 2024
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15 changes: 15 additions & 0 deletions examples/dkh/dkhscalar.py
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Original file line number Diff line number Diff line change
@@ -0,0 +1,15 @@
# Example to show how to perform the dkh scalar relativistic corrections in PySCF

from pyscf import gto, scf
from mrh.my_pyscf.dkh import dkh

mol = gto.Mole(atom='''Ne 0 0 0''',basis='cc-pvdz-dk',verbose=3)

# Scalar Relativisitc Effects
# dkhord = 2 or 3 or 4
# Default c(speed of light) used in PySCF is different from other softwares.

mfdkh = scf.RHF(mol)
mfdkh.get_hcore = lambda *args: dkh(mol,dkhord=2)
mfdkh.kernel()

16 changes: 16 additions & 0 deletions lib/CMakeLists.txt
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Expand Up @@ -134,3 +134,19 @@ set_target_properties (clib_mrh_lassi PROPERTIES
LIBRARY_OUTPUT_DIRECTORY ${PROJECT_SOURCE_DIR}
OUTPUT_NAME "lassi")

# Build the DKH library
option(ENABLE_DKH "Compiling DKH Library" ON)
if(ENABLE_DKH)
enable_language(Fortran)
set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -g -O0")
set (DKH_SOURCE_FILES "dkh.f90")
add_library (clib_mrh_dkh SHARED ${DKH_SOURCE_FILES})
target_link_libraries (clib_mrh_dkh ${LAPACK_LIBRARIES})
set_target_properties (clib_mrh_dkh PROPERTIES
LINKER_LANGUAGE Fortran
CLEAN_DIRECT_OUTPUT 1
LIBRARY_OUTPUT_DIRECTORY ${PROJECT_SOURCE_DIR}
OUTPUT_NAME "dkh")
else()
message(STATUS "DKH library compilation is disabled")
endif()
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