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Draft: QMCkl #85

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2bf4af9
Update CMakeLists.txt
addman2 Dec 7, 2023
7c84456
Add loader for qmckl
addman2 Dec 7, 2023
93d82bb
Add module qmckl
addman2 Dec 7, 2023
b23888d
Add module trexio
addman2 Dec 7, 2023
38288e5
Remove unused module
addman2 Dec 7, 2023
94c92e8
Update allio.f90
addman2 Dec 7, 2023
fad71fc
Update minor problems
addman2 Dec 7, 2023
7fd535f
Fix missing line in CMakeLists.txt
addman2 Dec 10, 2023
4147983
Add QMCKL GPU finder for CMake
addman2 Dec 10, 2023
5beb87e
WIP
addman2 Jan 7, 2024
d2915e3
WIP
addman2 Jan 13, 2024
17a83dc
WIP
addman2 Jan 13, 2024
6359e26
WIP
addman2 Jan 16, 2024
751eacb
Fix problems with one DFT test and cartesian orbitals
addman2 Jan 16, 2024
c82ec4f
Fixed cartesian orbitals
addman2 Jan 16, 2024
c7cca79
AD now works with cartesian coordinates
addman2 Jan 16, 2024
df46d1f
WIP
addman2 Jan 17, 2024
49d0918
WIP
addman2 Jan 19, 2024
1311d35
Add makefun constructor
addman2 Jan 19, 2024
26234eb
WIP
addman2 Jan 20, 2024
3810ada
Add two more orbitals
addman2 Jan 22, 2024
3203d2b
Zeta test broken
addman2 Jan 23, 2024
3e9cd17
Fix makefun tester
addman2 Jan 23, 2024
4b64420
Optimize orb 90:99
addman2 Jan 23, 2024
29dd0e0
Change python to python3 in make0branch script
addman2 Jan 23, 2024
1f5c967
Change comment
addman2 Jan 23, 2024
50082da
Fix
addman2 Jan 23, 2024
9255e14
WIP
addman2 Jan 23, 2024
3249445
WIP
addman2 Jan 23, 2024
98430b3
WIP
addman2 Jan 23, 2024
4b5d414
WIP
addman2 Jan 24, 2024
8d9cdb3
Fix qmckl setuper
addman2 Jan 24, 2024
7da0216
WIP
addman2 Jan 25, 2024
3ab4c45
WIP
addman2 Jan 25, 2024
c0a6f58
Fix all minor ususe with QMCkl CPU
addman2 Jan 25, 2024
05afde2
add test for setup qmckl
addman2 Jan 26, 2024
586ee59
Fix whitespaces
addman2 Jan 27, 2024
4af1b7a
Fix whitespaces
addman2 Jan 27, 2024
3d74ebf
WIP
addman2 Jan 31, 2024
bfb301f
WIP
addman2 Jan 31, 2024
ddf37ac
WIP
addman2 Jan 31, 2024
59aa2ea
Add option to turn off OpenMP
addman2 Jan 31, 2024
deca9ed
WIP
addman2 Jan 31, 2024
1b5683c
WIP
addman2 Jan 31, 2024
ee5277a
WIP
addman2 Jan 31, 2024
21b8af3
WIP
addman2 Jan 31, 2024
76fc5fe
WIP
addman2 Feb 4, 2024
5faebac
WIP
addman2 Feb 4, 2024
d7e0b74
WIP
addman2 Feb 4, 2024
b5400a9
WIP
addman2 Feb 5, 2024
4669b4f
WIP
addman2 Feb 5, 2024
4548556
WIP
addman2 Feb 5, 2024
ad3d0a4
WIP
addman2 Feb 5, 2024
b4a6e72
WIP
addman2 Feb 5, 2024
fa4bca9
WIP
addman2 Feb 5, 2024
e323304
WIP
addman2 Feb 5, 2024
76ff54c
WIP
addman2 Feb 5, 2024
0c5c295
WIP
addman2 Feb 5, 2024
769a0da
WIP
addman2 Feb 5, 2024
1b33f22
WIP
addman2 Feb 5, 2024
73b8c2d
WIP
addman2 Feb 8, 2024
15c335b
Fix broadcast trexiofile
addman2 Feb 11, 2024
5ea7be0
merge with devel
addman2 Feb 11, 2024
78856c9
Add intel fortran recipe for old build
addman2 Feb 11, 2024
1a46e7d
Update intel fortran build configs
addman2 Feb 11, 2024
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WIP
addman2 committed Jan 31, 2024
commit 3d74ebfb93c158d66e416fb665b8fb712c7fcedd
3 changes: 3 additions & 0 deletions cmake/compilers/oneapi/CMakeLists.txt
Original file line number Diff line number Diff line change
@@ -9,6 +9,9 @@ macro(SET_ONEAPI_FORTRAN_COMPILER)
message( STATUS "Using Intel oneAPI Compiler" )

add_fortran_flag_if_avail( "-fpp" "Intel LLVM Fortran compiler does not supports C preprocessor" )
add_fortran_flag_if_avail( "-xHost" )
add_fortran_flag_if_avail( "-finline-functions" )
add_fortran_flag_if_avail( "-qopt-report" )

set(AGRESSIVE_F "-Ofast")
if( ${EXT_OPT} )