The onepdm and twopdm code is revised to calculate the pdm when bra and
ket states are different. Namely, the transition matrix.
To use it, tran_onepdm, tran_twopdm or restart_tran_pdm,
restart_tran_twopdm is set in input file.
added a dmrg_parameters subdirectory for Weifeng to wrap up some calculations
added a dmrg_parameters acenes subdirectory for Weifeng to wrap up some calculations
adapt makefile
Add twodot_noise scheme based on scaled largest discarded weights for twodot algorithm;
not applicable to onedot algorithm.
Block Input line: "twodot_noise 1e-06 0.03"
fix a print change
Merge branch 'master' of https://github.com/sanshar/Block
1. allow to specify "twodot_noise 0.0 x" or "twodot_noise x 0.0" to use scheduled random noise;
2. do not update the input value of first sweep noise.
small changes for molpro interface
bug fixed for twodot_noise after warmup
alternative warmup scheme using local product states, currently gives correct answer for spin-nonadapted calculations
local active space warmup for spin-adapted calculations
merge master branch
change test cases
Non spin Adapted onepdm and twopdm is finished. It is based on npdm code.
Non spin Adapted onepdm and twopdm are finished. It is based on npdm code.
Merge remote-tracking branch 'upstream/master'
Merge branch 'master' of https://github.com/sanshar/block
Transition pdm works for state average calculations.
Merge and resolve conflict