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update.log
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update.log
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!************************************************************************
! QUICK **
! **
! Copyright (c) 2010 **
! Regents of the University of Florida **
! All Rights Reserved. **
! **
!************************************************************************
===============================================
UPDATE LOG
===============================================
Yipu Miao 2011-6-9_0.06_beta16sp : fix some bugs.
Yipu Miao 2011-2-23_0.06_beta5 : opt makefile, add subs folder.
Yipu Miao 2011-2-18_0.06_beta3 : rewrite method module and try to make quick as an Open-Object project. reorganize file system. now all source will be stored in src folder
Yipu Miao 2011-1-5_0.05_beta7 : milestone version
Yipu Miao 2010-12-13_0.05_beta5 : Fix MP2 problem
Yipu Miao 2010-11-22_0.05_beta3 : Add freq and hessian matrix calculation. But is broken from last author. not support MPI
Yipu Miao 2010-11-22_0.05_beta1 : Add optimization option. And MPI is valid for gradient calculation.
Yipu Miao 2010-11-10_0.04_milestone:Complete MPI for MP2, only valid for HF MP2, not valid for Divcon MP2. Optimize code
Yipu Miao 2010-11-4_0.04_beta4 : Complete MPI for HF and Divcon, valid for 1e,2e and diag(div-con only) part
Yipu Miao 2010-11-3_0.03_milestone: Add MPI option for HF calculation. Not available for UHF and DFT
Optimze output format
Yipu Miao 2010-10-25_0.03_beta1 : Add MPI option for div&con diag.
Yipu Miao 2010-7-27_0.01_final_sp1: Add elimination step, improve accuracy. kill some bugs.
Yipu Miao 2010-7-23_0.01_final : First final version. Divcon works. Some tests are done. But still buggy,
especially the convergence problem.
Yipu Miao 2010-7-14_0.01 : Add HF SCF calculation. Divcon is partly work, but under test.
Yipu Miao 2010-5-24_0.01 : Add keyword "atombasis“ and "residuebasis" to specify fragment method.
if it's residue based, pdb file is needed, while atom based, no pdb file is needed
Yipu Miao 2010-5-21_0.01 : new quick can now read pdb file as input. But hasn't reach the calculation part.
===============================================
PLEASE FOLLOW THE ABOVE FORMAT TO UPDATE
KEY CHANGE OF NEW VERSION AND KEEP BUCK-UPING
PREVIOUS VERSION FREQENTLY, DAY-TO-DAY IS
RECOMMENDED
===============================================