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Commits · master
snail_release
Browse files
Nov 28, 2020
Added docu for geometry optimization
· 4f5e8e38
Gunnar
authored
Nov 28, 2020
View commits for tag 2020.11.0
2020.11.0
4f5e8e38
Nov 18, 2020
Small update in gradient print out
· 51d2022b
Gunnar
authored
Nov 18, 2020
51d2022b
Nov 06, 2020
Added geometry optimization option
· c0c7ba34
Gunnar
authored
Nov 06, 2020
c0c7ba34
Nov 01, 2020
Gradient is written more beautifully
· b85a35e7
Gunnar
authored
Nov 01, 2020
b85a35e7
Fix for gfortran
· 10bdcea0
Gunnar
authored
Nov 01, 2020
10bdcea0
Made energy driver for better use in numerical gradients
· 46fcd2b2
Gunnar
authored
Nov 01, 2020
46fcd2b2
Oct 26, 2020
Merge branch 'master' of gitlab.com:gschmitz/snail
· e24f98cc
Gunnar
authored
Oct 26, 2020
e24f98cc
edited example
· 899a3095
Gunnar
authored
Oct 26, 2020
899a3095
Oct 25, 2020
Adaptation for numerical gradient
· 21a3768d
Gunnar
authored
Oct 25, 2020
21a3768d
Updated example
· d40729a2
Gunnar
authored
Oct 25, 2020
d40729a2
Added example
· a38049e2
Gunnar
authored
Oct 25, 2020
a38049e2
Fixed numerical hessian
· 9465b9af
Gunnar
authored
Oct 25, 2020
9465b9af
Apr 25, 2020
Repaired docu
· ef3b46e3
Gunnar
authored
Apr 25, 2020
ef3b46e3
Mar 11, 2020
Added comparison example
· 810286e5
Gunnar
authored
Mar 11, 2020
810286e5
Added example
· 42fd90f0
Gunnar
authored
Mar 11, 2020
42fd90f0
Initial work on numerical gradient and Hessian
· b643b5ee
Gunnar
authored
Mar 11, 2020
b643b5ee
Mar 10, 2020
Initial changes for numerical gradient
· 63bfc4d0
Gunnar
authored
Mar 10, 2020
63bfc4d0
Updated .gitignore
· 034c53fd
Gunnar
authored
Mar 10, 2020
034c53fd
Made it possible to silent HF in the code
· 4b3be3ee
Gunnar
authored
Mar 10, 2020
4b3be3ee
Mar 07, 2020
Updated README.md
· a355923c
Gunnar
authored
Mar 07, 2020
View commits for tag 2020.3.0
2020.3.0
a355923c
Automatic parallelisation in ContractForward
· 8c57350d
Gunnar
authored
Mar 07, 2020
8c57350d
Added flag for ifort for vectorization
· 0e0fea25
Gunnar
authored
Mar 07, 2020
0e0fea25
MKL also loaded for flang testinMKL also loaded for flang testingg
· 69aab84c
Gunnar
authored
Mar 07, 2020
69aab84c
test also with flang
· 4b354bd4
Gunnar
authored
Mar 07, 2020
4b354bd4
Mar 06, 2020
Testing flang without OpenMP
· ca4bc284
Gunnar
authored
Mar 06, 2020
ca4bc284
flang seems to work now at least without OpenMP
· 35823004
Gunnar
authored
Mar 06, 2020
35823004
First steps to support flang (not working yet)
· 0ba75c90
Gunnar
authored
Mar 06, 2020
0ba75c90
Added Documentation to git repo
· b17c4a67
Gunnar
authored
Mar 06, 2020
b17c4a67
Correction for CI script (pgi support)
· 420bc88e
Gunnar
authored
Mar 06, 2020
420bc88e
Correct CI script
· d538123a
Gunnar
authored
Mar 06, 2020
d538123a
Added support for pgi compiler
· 4f6b6962
Gunnar
authored
Mar 06, 2020
4f6b6962
Test with OpenMP are now also tested with more than 1 core
· ccb778dd
Gunnar
authored
Mar 06, 2020
ccb778dd
Mar 05, 2020
Added more test cases
· 84aa06f5
Gunnar
authored
Mar 05, 2020
84aa06f5
gfortran + OpenMP and static linking doesn't work apparently
· fb7ad2ad
Gunnar
authored
Mar 05, 2020
fb7ad2ad
Updated CI script
· d6a23b44
Gunnar
authored
Mar 05, 2020
d6a23b44
Mar 04, 2020
Merge branch 'master' of gitlab.com:gschmitz/snail
· 122315a1
Gunnar
authored
Mar 04, 2020
122315a1
Made configure more easy
· 891cf9a4
Gunnar
authored
Mar 04, 2020
891cf9a4
Mar 03, 2020
Made gfortran compile with MKL
· 8184c164
Gunnar
authored
Mar 03, 2020
8184c164
Corrected wrong decleration
· 4892a99a
Gunnar
authored
Mar 03, 2020
4892a99a
Mar 02, 2020
Updated testing
· 73dfdef7
Gunnar
authored
Mar 02, 2020
73dfdef7
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