[ViewVC] Log of: OpenMD/trunk/src/UseTheForce/DarkSide/electrostatic.F90

Revision 1022 - (view) (annotate) - [select for diffs]
Modified Mon Aug 14 20:32:20 2006 UTC (18 years, 9 months ago) by chrisfen
File length: 53030 byte(s)
Diff to previous 998

fixed an ordering issue in quadrupole-charge interactions

Revision 998 - (view) (annotate) - [select for diffs]
Modified Mon Jul 3 13:18:43 2006 UTC (18 years, 10 months ago) by chrisfen
File length: 53016 byte(s)
Diff to previous 987

Added simulation box dipole moment accumulation for the purposes of calculating dielectric constants

Revision 987 - (view) (annotate) - [select for diffs]
Modified Fri Jun 9 18:26:18 2006 UTC (18 years, 11 months ago) by chrisfen
File length: 50686 byte(s)
Diff to previous 986

reformulated some of the electrostatics

Revision 986 - (view) (annotate) - [select for diffs]
Modified Wed Jun 7 22:49:26 2006 UTC (18 years, 11 months ago) by chrisfen
File length: 49419 byte(s)
Diff to previous 960

damping now works for charge-quadrupole and dipole-dipole

Revision 960 - (view) (annotate) - [select for diffs]
Modified Wed May 17 15:37:15 2006 UTC (19 years ago) by gezelter
File length: 50341 byte(s)
Diff to previous 959

Getting fortran side prepped for single precision...

Revision 959 - (view) (annotate) - [select for diffs]
Modified Wed May 17 14:03:15 2006 UTC (19 years ago) by chrisfen
File length: 50347 byte(s)
Diff to previous 941

electrostatic refinement

Revision 941 - (view) (annotate) - [select for diffs]
Modified Fri Apr 21 03:19:52 2006 UTC (19 years, 1 month ago) by chrisfen
File length: 53991 byte(s)
Diff to previous 939

Electrosplines added...

Revision 939 - (view) (annotate) - [select for diffs]
Modified Thu Apr 20 18:24:24 2006 UTC (19 years, 1 month ago) by gezelter
File length: 52454 byte(s)
Diff to previous 938

Complete rewrite of spline code and everything that uses it.

Revision 938 - (view) (annotate) - [select for diffs]
Modified Mon Apr 17 21:49:12 2006 UTC (19 years, 1 month ago) by gezelter
File length: 52362 byte(s)
Diff to previous 937

Many performance improvements

Revision 937 - (view) (annotate) - [select for diffs]
Modified Sun Apr 16 02:51:16 2006 UTC (19 years, 1 month ago) by chrisfen
File length: 52693 byte(s)
Diff to previous 853

added a cubic spline to switcheroo

Revision 853 - (view) (annotate) - [select for diffs]
Modified Thu Jan 12 16:47:25 2006 UTC (19 years, 4 months ago) by chrisfen
File length: 52567 byte(s)
Diff to previous 849

unifying function name in electrostatics

Revision 849 - (view) (annotate) - [select for diffs]
Modified Thu Jan 12 04:13:46 2006 UTC (19 years, 4 months ago) by chrisfen
File length: 52543 byte(s)
Diff to previous 809

Made some changes to electrostatics for shifted-potential and shifted-force with mono and multipoles

Revision 809 - (view) (annotate) - [select for diffs]
Modified Mon Dec 12 19:32:50 2005 UTC (19 years, 5 months ago) by gezelter
File length: 47471 byte(s)
Diff to previous 762

made some minor changes to allow compilation with the portland group
compilers

Revision 762 - (view) (annotate) - [select for diffs]
Modified Mon Nov 21 22:59:02 2005 UTC (19 years, 6 months ago) by gezelter
File length: 47471 byte(s)
Diff to previous 743

Cutoff mixing fixes have been made.

Revision 743 - (view) (annotate) - [select for diffs]
Modified Wed Nov 16 19:57:34 2005 UTC (19 years, 6 months ago) by chrisfen
File length: 47459 byte(s)
Diff to previous 740

included shifted potential self term

Revision 740 - (view) (annotate) - [select for diffs]
Modified Tue Nov 15 19:42:22 2005 UTC (19 years, 6 months ago) by chrisfen
File length: 47398 byte(s)
Diff to previous 739

removed unnecessary commented code

Revision 739 - (view) (annotate) - [select for diffs]
Modified Tue Nov 15 19:04:02 2005 UTC (19 years, 6 months ago) by chrisfen
File length: 58866 byte(s)
Diff to previous 737

cleaned up the charge-charge interactions a bit...

Revision 737 - (view) (annotate) - [select for diffs]
Modified Tue Nov 15 16:38:26 2005 UTC (19 years, 6 months ago) by chrisfen
File length: 59786 byte(s)
Diff to previous 719

fixed a bug in the shifted_potential case

Revision 719 - (view) (annotate) - [select for diffs]
Modified Tue Nov 8 13:31:36 2005 UTC (19 years, 6 months ago) by chrisfen
File length: 59791 byte(s)
Diff to previous 717

Working on shifted_force...

Revision 717 - (view) (annotate) - [select for diffs]
Modified Thu Nov 3 23:22:51 2005 UTC (19 years, 6 months ago) by chrisfen
File length: 58558 byte(s)
Diff to previous 716

removed a poorly commented section

Revision 716 - (view) (annotate) - [select for diffs]
Modified Thu Nov 3 23:12:27 2005 UTC (19 years, 6 months ago) by chrisfen
File length: 58600 byte(s)
Diff to previous 712

improvements in shifted-force

Revision 712 - (view) (annotate) - [select for diffs]
Modified Wed Nov 2 21:01:21 2005 UTC (19 years, 6 months ago) by chrisfen
File length: 60767 byte(s)
Diff to previous 710

removed some test code

Revision 710 - (view) (annotate) - [select for diffs]
Modified Wed Nov 2 20:36:25 2005 UTC (19 years, 6 months ago) by chrisfen
File length: 60946 byte(s)
Diff to previous 706

changing how we deal with summation and screening methods

Revision 706 - (view) (annotate) - [select for diffs]
Modified Tue Nov 1 19:24:57 2005 UTC (19 years, 6 months ago) by chrisfen
File length: 58156 byte(s)
Diff to previous 703

removed some testing code...

Revision 703 - (view) (annotate) - [select for diffs]
Modified Tue Nov 1 19:09:30 2005 UTC (19 years, 6 months ago) by chrisfen
File length: 58341 byte(s)
Diff to previous 700

still fixing up wolf...

Revision 700 - (view) (annotate) - [select for diffs]
Modified Wed Oct 26 23:31:40 2005 UTC (19 years, 6 months ago) by chrisfen
File length: 57031 byte(s)
Diff to previous 696

reaction field looks to be working now - for charges and dipoles alike

Revision 696 - (view) (annotate) - [select for diffs]
Modified Mon Oct 24 14:06:36 2005 UTC (19 years, 7 months ago) by chrisfen
File length: 52352 byte(s)
Diff to previous 695

added charge-dipole reaction field - don't know if it works...

Revision 695 - (view) (annotate) - [select for diffs]
Modified Sun Oct 23 21:08:08 2005 UTC (19 years, 7 months ago) by chrisfen
File length: 50256 byte(s)
Diff to previous 691

streamlined reaction field for dipoles (now a good bit faster) and added reaction field for charges - still need to do charge-dipole RF

Revision 691 - (view) (annotate) - [select for diffs]
Modified Wed Oct 19 19:24:40 2005 UTC (19 years, 7 months ago) by chrisfen
File length: 53027 byte(s)
Diff to previous 682

Still had some globals toUpper problems - these changes should fix those...

Revision 682 - (view) (annotate) - [select for diffs]
Modified Tue Oct 18 15:01:42 2005 UTC (19 years, 7 months ago) by chrisfen
File length: 53872 byte(s)
Diff to previous 656

merged reaction field with electrostatics.F90

Revision 656 - (view) (annotate) - [select for diffs]
Modified Wed Oct 12 18:59:16 2005 UTC (19 years, 7 months ago) by chuckv
File length: 46723 byte(s)
Diff to previous 644

Breaky Breaky: Add Support for seperating potential contributions.

Revision 644 - (view) (annotate) - [select for diffs]
Modified Tue Oct 4 19:33:22 2005 UTC (19 years, 7 months ago) by chrisfen
File length: 46599 byte(s)
Diff to previous 640

maybe some work on wolf

Revision 640 - (view) (annotate) - [select for diffs]
Modified Wed Sep 28 18:47:17 2005 UTC (19 years, 7 months ago) by chrisfen
File length: 46573 byte(s)
Diff to previous 632

working on wolf

Revision 632 - (view) (annotate) - [select for diffs]
Modified Mon Sep 26 18:38:02 2005 UTC (19 years, 7 months ago) by chuckv
File length: 45852 byte(s)
Diff to previous 631

Added define for ifc 7 so derfc is external. Other compilers should treat erfc as intrinsic.

Revision 631 - (view) (annotate) - [select for diffs]
Modified Mon Sep 26 17:07:54 2005 UTC (19 years, 7 months ago) by chuckv
File length: 45810 byte(s)
Diff to previous 626

Changed erfc to derfc and declared it to be external to fix issure with ifc7. Hopefully this will not cause a problem with other compilers where derfc is an intrinsic function.

Revision 626 - (view) (annotate) - [select for diffs]
Modified Sat Sep 24 17:39:36 2005 UTC (19 years, 7 months ago) by chrisfen
File length: 45753 byte(s)
Diff to previous 611

slowdown fixed - now roughly the same speed as the old version when using dipoles

energies are now exactly the same between the old version of OOPSE and this version

Revision 611 - (view) (annotate) - [select for diffs]
Modified Mon Sep 19 23:21:46 2005 UTC (19 years, 8 months ago) by chrisfen
File length: 45077 byte(s)
Diff to previous 610

Fixed bugs in reaction field, now it appears as though it really is working...

Revision 610 - (view) (annotate) - [select for diffs]
Modified Sun Sep 18 20:45:38 2005 UTC (19 years, 8 months ago) by chrisfen
File length: 44997 byte(s)
Diff to previous 607

reaction field seems to work now, still need to do some testing...

Revision 607 - (view) (annotate) - [select for diffs]
Modified Fri Sep 16 20:37:05 2005 UTC (19 years, 8 months ago) by chrisfen
File length: 44968 byte(s)
Diff to previous 603

fixing some summation method issues

Revision 603 - (view) (annotate) - [select for diffs]
Modified Fri Sep 16 16:07:39 2005 UTC (19 years, 8 months ago) by chrisfen
File length: 44728 byte(s)
Diff to previous 602

some fixes but even more breaking (cutting out the old way to do reaction field)

Revision 602 - (view) (annotate) - [select for diffs]
Modified Thu Sep 15 22:05:21 2005 UTC (19 years, 8 months ago) by gezelter
File length: 44239 byte(s)
Diff to previous 597

Working on adding WOLF

Revision 597 - (view) (annotate) - [select for diffs]
Modified Thu Sep 15 00:13:56 2005 UTC (19 years, 8 months ago) by chrisfen
File length: 41996 byte(s)
Diff to previous 580

added in the undamped wolf, in the process of doing the damped wolf

Revision 580 - (view) (annotate) - [select for diffs]
Modified Tue Aug 30 18:23:50 2005 UTC (19 years, 8 months ago) by chrisfen
File length: 30885 byte(s)
Diff to previous 554

made some changes for implementing the wolf potential

Revision 554 - (view) (annotate) - [select for diffs]
Modified Sun May 29 21:16:25 2005 UTC (19 years, 11 months ago) by chrisfen
File length: 30578 byte(s)
Diff to previous 534

Removed balance from the Darkside (files)

Revision 534 - (view) (annotate) - [select for diffs]
Modified Wed May 18 18:31:40 2005 UTC (20 years ago) by chrisfen
File length: 30821 byte(s)
Diff to previous 532

Modifications to temper the dipolar strength in the first solvation shell for tap

Revision 532 - (view) (annotate) - [select for diffs]
Modified Tue May 17 22:35:01 2005 UTC (20 years ago) by chrisfen
File length: 30603 byte(s)
Diff to previous 507

Modifications to tap.  Also correcting changes to the previous merge that were not caught

Revision 507 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years, 1 month ago) by gezelter
File length: 28880 byte(s)
Diff to previous 492

xemacs has been drafted to perform our indentation services

Revision 492 - (view) (annotate) - [select for diffs]
Modified Wed Apr 13 20:36:45 2005 UTC (20 years, 1 month ago) by chuckv
File length: 29189 byte(s)
Diff to previous 465

Added destroy methods for Fortran modules.

Revision 465 - (view) (annotate) - [select for diffs]
Modified Mon Apr 11 20:19:22 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 28995 byte(s)
Diff to previous 459

fixing of the quadrupoles.  look!  it's divide by 3 like stone says!

Revision 459 - (view) (annotate) - [select for diffs]
Modified Fri Apr 8 22:13:41 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 29095 byte(s)
Diff to previous 456

quadrupole interactions should be working with a remaining question of interaction magnitude

Revision 456 - (view) (annotate) - [select for diffs]
Modified Fri Apr 8 14:43:06 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 29095 byte(s)
Diff to previous 445

Altered signs to fix charge-dipole interactions

Revision 445 - (view) (annotate) - [select for diffs]
Modified Mon Mar 21 20:51:10 2005 UTC (20 years, 2 months ago) by chrisfen
File length: 29093 byte(s)
Diff to previous 443

Make sure electrostatic_module provides data for reaction_field

Revision 443 - (view) (annotate) - [select for diffs]
Modified Mon Mar 21 19:23:27 2005 UTC (20 years, 2 months ago) by gezelter
File length: 29075 byte(s)
Diff to previous 440

constant back to correct value

Revision 440 - (view) (annotate) - [select for diffs]
Modified Tue Mar 15 14:20:50 2005 UTC (20 years, 2 months ago) by gezelter
File length: 29073 byte(s)
Diff to previous 439

fixed three typos

Revision 439 - (view) (annotate) - [select for diffs]
Modified Sun Mar 13 07:39:01 2005 UTC (20 years, 2 months ago) by gezelter
File length: 29073 byte(s)
Diff to previous 434

first run at charge-quadrupole interactions

Revision 434 - (view) (annotate) - [select for diffs]
Modified Fri Mar 11 15:53:18 2005 UTC (20 years, 2 months ago) by gezelter
File length: 20533 byte(s)
Diff to previous 421

settled on a unit for quadrupoles

Revision 421 - (view) (annotate) - [select for diffs]
Modified Thu Mar 10 17:54:58 2005 UTC (20 years, 2 months ago) by gezelter
File length: 19979 byte(s)
Diff to previous 411

added fortran-side support for split dipoles

Revision 411 - (view) (annotate) - [select for diffs]
Added Wed Mar 9 15:44:59 2005 UTC (20 years, 2 months ago) by gezelter
File length: 18435 byte(s)

new electrostatic module

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