LBNL-AMO-MCTDHF V1 issues

LBNL-AMO-MCTDHF / V1

LBNL-AMO-MCTDHF v1.36! . . . . .

https://commons.lbl.gov/display/csd/LBNL-AMO-MCTDHF

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issues

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Plotting subroutines by povray

#40 irmayao opened 3 years ago
7
the Makfile.header for ubuntu for ifort compiler is now included

#39 ghost closed 7 years ago
2
Parallelize implicit integration (intopt=1) for orbitals

#38 djhaxton opened 7 years ago
0
Do Davidson diagonalization for followflag=1

#37 danhax opened 8 years ago
0
Do rotational degrees of freedom diatomic and also possibly polyatomic

#36 djhaxton closed 4 years ago
0
Do periodic boundary conditions internuclear variable

#35 djhaxton closed 4 years ago
0
Do periodic boundary conditions for electrons sinc DVR

#34 djhaxton closed 4 years ago
0
First stable release: v1.22

#33 djhaxton closed 8 years ago
1
expokit.f has incompatible copyright

#32 mbanck closed 8 years ago
6
Do summa and hops for various subroutines

#31 djhaxton opened 8 years ago
2
Photoionization polyatomic chmctdhf_sinc total and partial actions 16&17

#30 djhaxton closed 8 years ago
0
Need to ignore mrestrictflag, ugrestrictflag for atom diatom calc biortho in setup of walktype variable bioww

#29 djhaxton closed 8 years ago
2
Fix nonstandard MPI cooleytukey boxes and pencils

#28 djhaxton closed 8 years ago
2
README has been in ERROR

#27 djhaxton closed 9 years ago
0
improvedquadflag=2 and 3 with constraintflag=2

#26 djhaxton opened 9 years ago
0
MCSCF-Matel

#25 djhaxton opened 9 years ago
1
OpenMP atom and diatom -- ALMOST THERE

#24 djhaxton closed 9 years ago
2
subprogram or script for polyatomic geometry input

#23 djhaxton opened 9 years ago
0
index holes not electrons when numelec > nspf

#22 djhaxton closed 8 years ago
1
Segfault chmctdhf_sinc with default parameters (no Input.Inp)

#21 djhaxton closed 9 years ago
1
Hiding commits before march 14

#20 djhaxton closed 9 years ago
1
KE mult takes too much memory in parallel chmctdhf_sinc

#19 djhaxton closed 9 years ago
4
Two important BUG FIXES in the works. orparflag=.false. and zero configs per processor both buggy. STAY TUNED FOR THESE. VERSION v1.02 TAG/RELEASE WILL COME SOON

#18 djhaxton closed 9 years ago
0
Plotting subroutines for Sinc DVR and additional plotting features

#17 djhaxton opened 9 years ago
0
Reinstatement of quadspfs

#16 danhax closed 9 years ago
1
Separate column for biortho timing in Main.time.dat

#15 djhaxton opened 9 years ago
0
Interpolation for reading orbitals of different grid spacing - sinc DVR

#14 djhaxton closed 9 years ago
1
INTEL MPI 3D FFT

#13 djhaxton closed 8 years ago
12
Xuan's angular edits still need to be incorporated

#12 djhaxton closed 8 years ago
1
mctdhf_sinc debug

#11 djhaxton closed 9 years ago
1
USERS, any trouble?

#10 danhax opened 9 years ago
3
User workflow as described in README

#9 danhax opened 9 years ago
0
Check me: possible bug proputils.f90

#8 djhaxton closed 9 years ago
1
Check me: possible bug expokit.f optimization mac

#7 djhaxton closed 9 years ago
1
Check me: possible bug autocall.f90, hanningft

#6 djhaxton closed 9 years ago
2
Check me: possible bug loadstuff.f90

#5 djhaxton closed 9 years ago
2
New code requirements, user-requested features -- where does this go on the github website

#4 LBNL-AMO-MCTDHF closed 9 years ago
7
Time & date stamps

#3 djhaxton closed 9 years ago
1
workingdirectory not defined

#2 djhaxton closed 9 years ago
8
workingdirectory not defined

#1 LBNL-AMO-MCTDHF closed 9 years ago
0