[ViewVC] Log of: group/trunk/OOPSE-2.0/src/UseTheForce/DarkSide/electrostatic.F90

Revision 2548 - (view) (annotate) - [select for diffs]
Modified Thu Jan 12 04:13:46 2006 UTC (19 years, 3 months ago) by chrisfen
File length: 52543 byte(s)
Diff to previous 2508

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

Revision 2508 - (view) (annotate) - [select for diffs]
Modified Mon Dec 12 19:32:50 2005 UTC (19 years, 4 months ago) by gezelter
File length: 47471 byte(s)
Diff to previous 2461

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

Revision 2461 - (view) (annotate) - [select for diffs]
Modified Mon Nov 21 22:59:02 2005 UTC (19 years, 5 months ago) by gezelter
File length: 47471 byte(s)
Diff to previous 2442

Cutoff mixing fixes have been made.

Revision 2442 - (view) (annotate) - [select for diffs]
Modified Wed Nov 16 19:57:34 2005 UTC (19 years, 5 months ago) by chrisfen
File length: 47459 byte(s)
Diff to previous 2439

included shifted potential self term

Revision 2439 - (view) (annotate) - [select for diffs]
Modified Tue Nov 15 19:42:22 2005 UTC (19 years, 5 months ago) by chrisfen
File length: 47398 byte(s)
Diff to previous 2438

removed unnecessary commented code

Revision 2438 - (view) (annotate) - [select for diffs]
Modified Tue Nov 15 19:04:02 2005 UTC (19 years, 5 months ago) by chrisfen
File length: 58866 byte(s)
Diff to previous 2436

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

Revision 2436 - (view) (annotate) - [select for diffs]
Modified Tue Nov 15 16:38:26 2005 UTC (19 years, 5 months ago) by chrisfen
File length: 59786 byte(s)
Diff to previous 2418

fixed a bug in the shifted_potential case

Revision 2418 - (view) (annotate) - [select for diffs]
Modified Tue Nov 8 13:31:36 2005 UTC (19 years, 5 months ago) by chrisfen
File length: 59791 byte(s)
Diff to previous 2416

Working on shifted_force...

Revision 2416 - (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 2415

removed a poorly commented section

Revision 2415 - (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 2411

improvements in shifted-force

Revision 2411 - (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 2409

removed some test code

Revision 2409 - (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 2405

changing how we deal with summation and screening methods

Revision 2405 - (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 2402

removed some testing code...

Revision 2402 - (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 2399

still fixing up wolf...

Revision 2399 - (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 2395

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

Revision 2395 - (view) (annotate) - [select for diffs]
Modified Mon Oct 24 14:06:36 2005 UTC (19 years, 6 months ago) by chrisfen
File length: 52352 byte(s)
Diff to previous 2394

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

Revision 2394 - (view) (annotate) - [select for diffs]
Modified Sun Oct 23 21:08:08 2005 UTC (19 years, 6 months ago) by chrisfen
File length: 50256 byte(s)
Diff to previous 2390

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

Revision 2390 - (view) (annotate) - [select for diffs]
Modified Wed Oct 19 19:24:40 2005 UTC (19 years, 6 months ago) by chrisfen
File length: 53027 byte(s)
Diff to previous 2381

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

Revision 2381 - (view) (annotate) - [select for diffs]
Modified Tue Oct 18 15:01:42 2005 UTC (19 years, 6 months ago) by chrisfen
File length: 53872 byte(s)
Diff to previous 2355

merged reaction field with electrostatics.F90

Revision 2355 - (view) (annotate) - [select for diffs]
Modified Wed Oct 12 18:59:16 2005 UTC (19 years, 6 months ago) by chuckv
File length: 46723 byte(s)
Diff to previous 2343

Breaky Breaky: Add Support for seperating potential contributions.

Revision 2343 - (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 2339

maybe some work on wolf

Revision 2339 - (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 2331

working on wolf

Revision 2331 - (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 2330

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

Revision 2330 - (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 2325

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 2325 - (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 2310

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 2310 - (view) (annotate) - [select for diffs]
Modified Mon Sep 19 23:21:46 2005 UTC (19 years, 7 months ago) by chrisfen
File length: 45077 byte(s)
Diff to previous 2309

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

Revision 2309 - (view) (annotate) - [select for diffs]
Modified Sun Sep 18 20:45:38 2005 UTC (19 years, 7 months ago) by chrisfen
File length: 44997 byte(s)
Diff to previous 2306

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

Revision 2306 - (view) (annotate) - [select for diffs]
Modified Fri Sep 16 20:37:05 2005 UTC (19 years, 7 months ago) by chrisfen
File length: 44968 byte(s)
Diff to previous 2302

fixing some summation method issues

Revision 2302 - (view) (annotate) - [select for diffs]
Modified Fri Sep 16 16:07:39 2005 UTC (19 years, 7 months ago) by chrisfen
File length: 44728 byte(s)
Diff to previous 2301

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

Revision 2301 - (view) (annotate) - [select for diffs]
Modified Thu Sep 15 22:05:21 2005 UTC (19 years, 7 months ago) by gezelter
File length: 44239 byte(s)
Diff to previous 2296

Working on adding WOLF

Revision 2296 - (view) (annotate) - [select for diffs]
Modified Thu Sep 15 00:13:56 2005 UTC (19 years, 7 months ago) by chrisfen
File length: 41996 byte(s)
Diff to previous 2279

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

Revision 2279 - (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 2251

made some changes for implementing the wolf potential

Revision 2251 - (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 2231

Removed balance from the Darkside (files)

Revision 2231 - (view) (annotate) - [select for diffs]
Modified Wed May 18 18:31:40 2005 UTC (19 years, 11 months ago) by chrisfen
File length: 30821 byte(s)
Diff to previous 2229

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

Revision 2229 - (view) (annotate) - [select for diffs]
Modified Tue May 17 22:35:01 2005 UTC (19 years, 11 months ago) by chrisfen
File length: 30603 byte(s)
Diff to previous 2204

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

Revision 2204 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years ago) by gezelter
File length: 28880 byte(s)
Diff to previous 2189

xemacs has been drafted to perform our indentation services

Revision 2189 - (view) (annotate) - [select for diffs]
Modified Wed Apr 13 20:36:45 2005 UTC (20 years ago) by chuckv
File length: 29189 byte(s)
Diff to previous 2162

Added destroy methods for Fortran modules.

Revision 2162 - (view) (annotate) - [select for diffs]
Modified Mon Apr 11 20:19:22 2005 UTC (20 years ago) by chrisfen
File length: 28995 byte(s)
Diff to previous 2156

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

Revision 2156 - (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 2153

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

Revision 2153 - (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 2129

Altered signs to fix charge-dipole interactions

Revision 2129 - (view) (annotate) - [select for diffs]
Modified Mon Mar 21 20:51:10 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 29093 byte(s)
Diff to previous 2127

Make sure electrostatic_module provides data for reaction_field

Revision 2127 - (view) (annotate) - [select for diffs]
Modified Mon Mar 21 19:23:27 2005 UTC (20 years, 1 month ago) by gezelter
File length: 29075 byte(s)
Diff to previous 2124

constant back to correct value

Revision 2124 - (view) (annotate) - [select for diffs]
Modified Tue Mar 15 14:20:50 2005 UTC (20 years, 1 month ago) by gezelter
File length: 29073 byte(s)
Diff to previous 2123

fixed three typos

Revision 2123 - (view) (annotate) - [select for diffs]
Modified Sun Mar 13 07:39:01 2005 UTC (20 years, 1 month ago) by gezelter
File length: 29073 byte(s)
Diff to previous 2118

first run at charge-quadrupole interactions

Revision 2118 - (view) (annotate) - [select for diffs]
Modified Fri Mar 11 15:53:18 2005 UTC (20 years, 1 month ago) by gezelter
File length: 20533 byte(s)
Diff to previous 2105

settled on a unit for quadrupoles

Revision 2105 - (view) (annotate) - [select for diffs]
Modified Thu Mar 10 17:54:58 2005 UTC (20 years, 1 month ago) by gezelter
File length: 19979 byte(s)
Diff to previous 2095

added fortran-side support for split dipoles

Revision 2095 - (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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