6afb78429a
Added new test
2021-10-13 10:10:09 +02:00
f43a4ebff8
Reading MOs from TREXIO. Modified MOs API
2021-10-12 00:10:01 +02:00
e620e78938
Basis read from trexio
2021-10-11 23:26:12 +02:00
ecfe58a966
Fixed cppcheck in AOs
2021-10-11 22:53:50 +02:00
713008097a
Merge branch 'master' into trexio
2021-10-11 22:43:39 +02:00
27b17b57eb
Merge pull request #44 from v1j4y/bug_fix_modims
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Bug fix for modims.
2021-10-11 22:43:10 +02:00
v1j4y
faba6a0cdc
Bug fix for modims.
2021-10-11 18:27:58 +02:00
97e5392f5f
Added 1 function in trexio
2021-10-11 18:15:31 +02:00
5989eaac36
Added some functions for TREXIO basis
2021-10-11 17:35:40 +02:00
15d07b89a4
get functions in AO return error code
2021-10-11 17:35:15 +02:00
890e2de57d
Merge branch 'master' into trexio
2021-10-11 12:14:15 +02:00
0537b35536
Nucleus in trexio
2021-10-11 12:11:22 +02:00
François Coppens
8535e3c0b5
Merge pull request #43 from fmgjcoppens/fix_context_passing
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Fix passing of context from Fortran interface to C. Not sure if this …
2021-10-10 16:24:43 +02:00
Francois Coppens
cd978e31d7
Repeated fixes for the rest of the kernels.
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- Context no longer corrupted due to inconsistent interface
- No longer any need for manual explicit trailing underscore in the function names of the C-source to compensate for the unnecessary C-interface in fortran.
- All tests pass.
2021-10-09 22:23:12 +02:00
Francois Coppens
6437591b66
Fixed
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- context (and other variables) passing between C-C. Can now passed by value.
- removed unnecessary Fortran C-interface; trailing underscore in C-function no longer necessary
- renamed C-function and Fortran-interface to C-function from qmckl_sherman_morrison_c_/qmckl_sherman_morrison to qmckl_sherman_morrison/qmckl_sherman_morrison
- removed unneccesary artificial pointer variables in qmckl_sherman_morrison and pass them by value.
2021-10-08 18:03:11 +02:00
e5feaf9d0d
Merge branch 'master' into trexio
2021-10-06 23:44:19 +02:00
af54e7a7dc
Checking context in SM
2021-10-06 23:44:06 +02:00
9d67a29122
Read electrons from trexio
2021-10-06 23:34:58 +02:00
97cdfa6df8
Prepare configure for trexio
2021-10-06 13:01:11 +02:00
71ad7abb7f
Fixed #40
2021-10-06 10:35:43 +02:00
73c8400f0b
Merge pull request #31 from v1j4y/ao_mo_vj
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MOs
2021-10-06 09:30:47 +02:00
v1j4y
5746487c2e
Fixed ordering in Doc. #32
2021-10-04 15:46:47 +02:00
v1j4y
f3a3c8f0b1
Improved doc for context. #32
2021-10-04 15:43:41 +02:00
v1j4y
d8dea5e855
Fixed test. #32
2021-10-04 09:50:16 +02:00
v1j4y
0c0f8e53d0
Added test for MO but deactivated because slow. #32
2021-10-04 09:08:38 +02:00
v1j4y
4df8a5e066
Fixed bug in mo_coef dimensions.
2021-10-01 00:23:07 +02:00
v1j4y
f557035e28
Fixed bug in mo_dims.
2021-09-29 18:55:02 +02:00
v1j4y
296a2886ff
Added reading actual mo coef for testing. #32
2021-09-29 18:12:41 +02:00
vijay
5557187b0d
Merge branch 'master' into ao_mo_vj
2021-09-29 00:33:07 +02:00
e180354cbc
Added MOs for CHBrClF
2021-09-29 00:25:50 +02:00
1cf1956fa3
Merge branch 'master' of github.com:TREX-CoE/qmckl
2021-09-28 22:46:30 +02:00
v1j4y
25bb2fd97e
Fixed dimensions in call to DGEMM. #32
2021-09-27 23:36:11 +02:00
v1j4y
97749325b1
Removed TransA and TransB.
2021-09-27 22:37:51 +02:00
v1j4y
5220df5185
Checking ao -> mo.
2021-09-27 22:06:49 +02:00
v1j4y
d3311ec2d9
Testing provide mo.
2021-09-27 22:01:13 +02:00
v1j4y
922c52c36a
Compiles locally. #32
2021-09-27 18:41:01 +02:00
v1j4y
5a095c490d
Check whether MO basis has been initialized before computations. #32
2021-09-27 18:39:45 +02:00
v1j4y
c1c5a4a8aa
Provided function to check for MO basis. #32
2021-09-27 18:30:59 +02:00
v1j4y
ff124cb62c
Deactivate mo test atm.
2021-09-27 18:20:41 +02:00
v1j4y
a055732227
Fixed bug and working on tests for MOs. #32
2021-09-27 18:17:21 +02:00
v1j4y
ff5e7882d0
Working on adding TransA and TransB to DGEMM. #32
2021-09-27 18:16:51 +02:00
v1j4y
a52d6683cc
Allow 0 beta electrons. #32
2021-09-27 17:18:43 +02:00
vijay
8db2c94d67
Merge branch 'master' into ao_mo_vj
2021-09-27 11:31:50 +02:00
vijay
eb15c66f6d
Merge pull request #37 from v1j4y/jastrow_update_vj
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Jastrow add missing Tests
2021-09-27 11:30:59 +02:00
v1j4y
8463793114
Fixed bug in factor_een_e_deriv_e. Now everything checks out.
2021-09-27 11:27:49 +02:00
v1j4y
d19fa51ded
Fixed bugs. Now gives the correct J_{een}.
2021-09-27 10:58:20 +02:00
574ce713d2
Removed walk_num in AOs
2021-09-23 11:16:54 +02:00
d3188937f7
Fix normalization in AOs
2021-09-23 10:47:08 +02:00
v1j4y
3474987940
deactivate factor_een test atm.
2021-09-22 15:51:28 +02:00
v1j4y
b0a4d08ad8
Fixed sub in een_rescaled_e.
2021-09-22 15:47:39 +02:00
