From 08d42e2680a0ecbd22c5e801942b12f3edba2caa Mon Sep 17 00:00:00 2001 From: Vikrant Tripathy Date: Thu, 23 Apr 2026 14:41:04 -0700 Subject: [PATCH 1/5] first update after restart capability added to checkpoint capability. --- docs/source/user-manual.rst | 15 +++++++-------- 1 file changed, 7 insertions(+), 8 deletions(-) diff --git a/docs/source/user-manual.rst b/docs/source/user-manual.rst index 9d27418..15ee1f8 100644 --- a/docs/source/user-manual.rst +++ b/docs/source/user-manual.rst @@ -247,13 +247,11 @@ If you are using the DL-FIND optimizer in your work, please make sure to cite th files for both SCF energy calculation and geometry optimization containing density and/or coordinates. - **CHK_WRITE_DEN** : Writes density (optionally beta density for unrestricted calculations) to the data file. + **CHK_WRITE** : Writes coordinates and density (optionally beta density for unrestricted calculations) to the data file. - **CHK_WRITE_XYZ** : Writes coordinates to the data file. + **CHK_READ_DEN** : Reads density (optionally beta density for unrestricted calculations) from the data file as guess instead of SAD guess. - **CHK_READ_DEN** : Reads density (optionally beta density for unrestricted calculations) from the data file. - - **CHK_READ_COORD** : Reads coordinates from the data file. + **CHK_READ_XYZ=Integer(optional)** : Restarts calculation from coordinates from the data file. If no value provided, reads the last coordinate of an optimization calculation. Otherwise, reads th coordinate. Checkpoint information utilizes a data file. - .dat in absence of user input (*default*) @@ -261,7 +259,8 @@ density and/or coordinates. HDF5 file format can be used if compiled with -DHDF5=TRUE flag. -NOTE: Currently the density and coordinates are saved to a checkpoint file if -the energy computation (single point job) or the optimization is completed. +NOTE: If not compiled with HDF5, the density and coordinates are saved to a checkpoint file if +the energy computation (single point job) or the optimization is completed. For full functionality +please compile with HDF5. -*Last updated by Vikrant Tripathy on 04/06/2026.* +*Last updated by Vikrant Tripathy on 04/23/2026.* From 760e287ed26abfb74dfc22650a0ab41d43b31068 Mon Sep 17 00:00:00 2001 From: Vikrant Tripathy Date: Thu, 23 Apr 2026 14:44:57 -0700 Subject: [PATCH 2/5] information on available density and coordinates --- docs/source/user-manual.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/source/user-manual.rst b/docs/source/user-manual.rst index 15ee1f8..2986741 100644 --- a/docs/source/user-manual.rst +++ b/docs/source/user-manual.rst @@ -247,7 +247,7 @@ If you are using the DL-FIND optimizer in your work, please make sure to cite th files for both SCF energy calculation and geometry optimization containing density and/or coordinates. - **CHK_WRITE** : Writes coordinates and density (optionally beta density for unrestricted calculations) to the data file. + **CHK_WRITE** : Writes coordinates and density (optionally beta density for unrestricted calculations) to the data file. Only the last density is kept in the data file. In case of optimization calculations, all the coordinates are available. **CHK_READ_DEN** : Reads density (optionally beta density for unrestricted calculations) from the data file as guess instead of SAD guess. From 011694e33e1a67de9425287a1cb9e268236284b8 Mon Sep 17 00:00:00 2001 From: Vikrant Tripathy Date: Mon, 4 May 2026 17:28:32 -0700 Subject: [PATCH 3/5] version no added --- docs/source/user-manual.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/source/user-manual.rst b/docs/source/user-manual.rst index 2986741..9b7e71d 100644 --- a/docs/source/user-manual.rst +++ b/docs/source/user-manual.rst @@ -243,7 +243,7 @@ If you are using the DL-FIND optimizer in your work, please make sure to cite th 10. Checkpoint Functionality **************************** -|QUICK_VERSION| has the capability to restart simulations using checkpoint +**QUICK 26.03** has the capability to restart simulations using checkpoint files for both SCF energy calculation and geometry optimization containing density and/or coordinates. From fed4272f2a7516700305d03edcb05495031a5222 Mon Sep 17 00:00:00 2001 From: Vikrant Tripathy Date: Mon, 4 May 2026 17:30:07 -0700 Subject: [PATCH 4/5] updated last update date --- docs/source/user-manual.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/source/user-manual.rst b/docs/source/user-manual.rst index 9b7e71d..ef7aa8a 100644 --- a/docs/source/user-manual.rst +++ b/docs/source/user-manual.rst @@ -263,4 +263,4 @@ NOTE: If not compiled with HDF5, the density and coordinates are saved to a chec the energy computation (single point job) or the optimization is completed. For full functionality please compile with HDF5. -*Last updated by Vikrant Tripathy on 04/23/2026.* +*Last updated by Vikrant Tripathy on 05/04/2026.* From c8756f1cfd6358d4c5b2133963b545223038f98e Mon Sep 17 00:00:00 2001 From: Vikrant Tripathy Date: Fri, 15 May 2026 12:15:03 -0700 Subject: [PATCH 5/5] switched the explicit QUICK version back to |QUICK_VERSION| --- docs/source/user-manual.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/source/user-manual.rst b/docs/source/user-manual.rst index ef7aa8a..3629554 100644 --- a/docs/source/user-manual.rst +++ b/docs/source/user-manual.rst @@ -243,7 +243,7 @@ If you are using the DL-FIND optimizer in your work, please make sure to cite th 10. Checkpoint Functionality **************************** -**QUICK 26.03** has the capability to restart simulations using checkpoint +|QUICK_VERSION| has the capability to restart simulations using checkpoint files for both SCF energy calculation and geometry optimization containing density and/or coordinates.