MolSSI-Education QM_2017_SSS_Team3 issues

MolSSI-Education / QM_2017_SSS_Team3

BSD 3-Clause "New" or "Revised" License

0 stars 5 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

Adds a cpp version of xform

#75 hongzhouye closed 7 years ago
1
Added tests for MP2

#74 shannonhouck closed 7 years ago
1
Adds basis xform

#73 hongzhouye closed 7 years ago
0
Adds the cpp version of getJK_np

#72 hongzhouye closed 7 years ago
0
Jk

#71 hongzhouye closed 7 years ago
0
first commit for jk

#70 hongzhouye closed 7 years ago
0
Modified test_energy

#69 hongzhouye closed 7 years ago
1
Adds canonical MP2

#68 hongzhouye closed 7 years ago
0
Added test for density fitted energies

#67 shannonhouck closed 7 years ago
0
Test for density fitting is added

#66 hongzhouye closed 7 years ago
1
Added ao to mo transformation function

#65 shannonhouck closed 7 years ago
1
Adds get_denominator_mp2

#64 hongzhouye closed 7 years ago
1
Density Fitting

#63 shannonhouck closed 7 years ago
1
Adds DF for get_JK in scf_utils.py

#62 hongzhouye closed 7 years ago
0
Initial commit of JK assembly

#61 shannonhouck closed 7 years ago
1
Several Changes

#60 hongzhouye closed 7 years ago
1
fixed DIIS update

#59 hongzhouye closed 7 years ago
1
DIIS Fix

#58 shannonhouck closed 7 years ago
1
fixed diis_solver to use deque function

#57 cefitzge closed 7 years ago
1
Writes a solverfor diis

#56 cefitzge closed 7 years ago
1
scf_utils moved

#55 gevahn closed 7 years ago
1
construct diis matrix from a deque of error vectors

#54 hongzhouye closed 7 years ago
0
make scf() return Fock matrix

#53 hongzhouye closed 7 years ago
1
Blas exercise

#52 hongzhouye closed 7 years ago
1
Added matrix reading from files

#51 shannonhouck closed 7 years ago
1
get_dm and get_eel

#50 hongzhouye closed 7 years ago
1
Blas exercise

#49 gevahn closed 7 years ago
1
getDM

#48 hongzhouye closed 7 years ago
0
read in matrices

#47 hongzhouye closed 7 years ago
1
blas excerise branch

#46 gevahn closed 7 years ago
1
Fixed the unresolved merges

#45 shannonhouck closed 7 years ago
1
Git merge text

#44 dgasmith closed 7 years ago
5
evereything is connected! sort...

#43 gevahn closed 7 years ago
2
Makes psi4wrapper a module

#42 hongzhouye closed 7 years ago
1
make psi4wrapper invisible to users

#41 hongzhouye opened 7 years ago
0
better init, some scf typos, main module

#40 gevahn closed 7 years ago
1
added input file foramts, initilizer

#39 gevahn closed 7 years ago
2
initilization, defaults, file reader

#38 gevahn opened 7 years ago
0
made psi4 wrapper

#37 cefitzge closed 7 years ago
1
Overall structure for scf ()

#36 hongzhouye closed 7 years ago
0
Construct the overall structure module (issue #19)

#35 hongzhouye closed 7 years ago
1
Cleans tests directory

#34 hongzhouye closed 7 years ago
0
write overall tests

#33 gevahn opened 7 years ago
0
write tests for MP2

#32 gevahn closed 7 years ago
2
write tests for population anylsis

#31 gevahn opened 7 years ago
0
write tests for SCF solver

#30 gevahn opened 7 years ago
0
write tests for psi4 wrapper

#29 gevahn closed 7 years ago
1
mulliken population analysis

#28 gevahn opened 7 years ago
0
DIIS/ energy error calculator

#27 gevahn closed 7 years ago
0
JK fitting

#26 gevahn closed 7 years ago
1