From f2e6def1505d8cfc132f23612cedcc33cbc9fd8a Mon Sep 17 00:00:00 2001 From: ffangliu Date: Fri, 1 Dec 2017 14:45:51 -0500 Subject: [PATCH 1/9] Create units.md --- units.md | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) create mode 100644 units.md diff --git a/units.md b/units.md new file mode 100644 index 0000000..c95f769 --- /dev/null +++ b/units.md @@ -0,0 +1,19 @@ +Units will be an array + units:["Hartree",1.0] + units:["Hartree",1.0,1] +Defult units use unless specified + Default units use atomic units for everything expect for coordinates (Angstrom) + coordinates: Angstrom + distance: Angstrom + velocity: Angstrom/(au seconds) + forces: Angstrom/(au seconds^2) +Put the units close to quantities: + eg. + coords:{ units:["Bohr",2.2], + xyz:[] } + total_enery:{value: 23, + units:[]} +Possiblely we can also do + eg. coords:[] + coords_units:[] + From 260407e4a58e6fc51608a11c7e04ffee9dfe2246 Mon Sep 17 00:00:00 2001 From: ffangliu Date: Fri, 1 Dec 2017 15:05:28 -0500 Subject: [PATCH 2/9] Update units.md --- units.md | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/units.md b/units.md index c95f769..c01644b 100644 --- a/units.md +++ b/units.md @@ -1,19 +1,19 @@ -Units will be an array +###Units will be an array units:["Hartree",1.0] units:["Hartree",1.0,1] -Defult units use unless specified +###Defult units use unless specified Default units use atomic units for everything expect for coordinates (Angstrom) coordinates: Angstrom distance: Angstrom velocity: Angstrom/(au seconds) forces: Angstrom/(au seconds^2) -Put the units close to quantities: +###Put the units close to quantities: eg. coords:{ units:["Bohr",2.2], xyz:[] } total_enery:{value: 23, units:[]} -Possiblely we can also do +###Possiblely we can also do eg. coords:[] coords_units:[] From 6f0795277ad069676e920df1ca9b616bb122f79b Mon Sep 17 00:00:00 2001 From: ffangliu Date: Fri, 1 Dec 2017 15:08:13 -0500 Subject: [PATCH 3/9] Update units.md --- units.md | 14 ++++++++++++++ 1 file changed, 14 insertions(+) diff --git a/units.md b/units.md index c01644b..013ab90 100644 --- a/units.md +++ b/units.md @@ -1,19 +1,33 @@ ###Units will be an array + units:["Hartree",1.0] + units:["Hartree",1.0,1] + ###Defult units use unless specified + Default units use atomic units for everything expect for coordinates (Angstrom) + coordinates: Angstrom + distance: Angstrom + velocity: Angstrom/(au seconds) + forces: Angstrom/(au seconds^2) + ###Put the units close to quantities: + eg. coords:{ units:["Bohr",2.2], xyz:[] } + total_enery:{value: 23, units:[]} + ###Possiblely we can also do + eg. coords:[] + coords_units:[] From daef1fcc57feca07e48a1f2a3a282f6a338ad176 Mon Sep 17 00:00:00 2001 From: ffangliu Date: Fri, 1 Dec 2017 15:11:14 -0500 Subject: [PATCH 4/9] Update units.md --- units.md | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/units.md b/units.md index 013ab90..b00fbb7 100644 --- a/units.md +++ b/units.md @@ -2,7 +2,7 @@ units:["Hartree",1.0] - units:["Hartree",1.0,1] + units:["Hartree",1.0,1] # the third entry specify the power, allowing for reciprocals etc. ###Defult units use unless specified @@ -20,14 +20,14 @@ eg. coords:{ units:["Bohr",2.2], - xyz:[] } + xyz:[...] } total_enery:{value: 23, - units:[]} + units:[...]} ###Possiblely we can also do - eg. coords:[] + eg. coords:[...] - coords_units:[] + coords_units:[...] From 16c74c27ad6baff868b91a3345550e25f8481cac Mon Sep 17 00:00:00 2001 From: ffangliu Date: Fri, 1 Dec 2017 15:12:15 -0500 Subject: [PATCH 5/9] Update units.md --- units.md | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/units.md b/units.md index b00fbb7..f633933 100644 --- a/units.md +++ b/units.md @@ -1,10 +1,10 @@ -###Units will be an array +## Units will be an array units:["Hartree",1.0] units:["Hartree",1.0,1] # the third entry specify the power, allowing for reciprocals etc. -###Defult units use unless specified +## Defult units use unless specified Default units use atomic units for everything expect for coordinates (Angstrom) @@ -16,7 +16,7 @@ forces: Angstrom/(au seconds^2) -###Put the units close to quantities: +## Put the units close to quantities: eg. coords:{ units:["Bohr",2.2], @@ -25,7 +25,7 @@ total_enery:{value: 23, units:[...]} -###Possiblely we can also do +## Possiblely we can also do eg. coords:[...] From cf1c50e074a584857b1f8e5fa127e17902961d05 Mon Sep 17 00:00:00 2001 From: ffangliu Date: Fri, 1 Dec 2017 17:33:41 -0500 Subject: [PATCH 6/9] Update units.md --- units.md | 11 +++++------ 1 file changed, 5 insertions(+), 6 deletions(-) diff --git a/units.md b/units.md index f633933..1a25dd7 100644 --- a/units.md +++ b/units.md @@ -1,6 +1,6 @@ ## Units will be an array - units:["Hartree",1.0] + units:["Hartree",1.0] # 1st entry: label of the unit for human reading. 2nd entry: Conversion constant to the default unit. units:["Hartree",1.0,1] # the third entry specify the power, allowing for reciprocals etc. @@ -25,9 +25,8 @@ total_enery:{value: 23, units:[...]} -## Possiblely we can also do +## If the "_" pointers are implemented then the units can be specified one level above follows - eg. coords:[...] - - coords_units:[...] - + eg. + coords:{ xyz:[...]} + coords_units:[...] From ddf43cf583f197321ea196367e634120f0ec3308 Mon Sep 17 00:00:00 2001 From: Eric Bylaska Date: Fri, 1 Dec 2017 15:06:58 -0800 Subject: [PATCH 7/9] Update units.md --- units.md | 22 +++++++++++++++++----- 1 file changed, 17 insertions(+), 5 deletions(-) diff --git a/units.md b/units.md index 1a25dd7..7fcff2b 100644 --- a/units.md +++ b/units.md @@ -2,19 +2,31 @@ units:["Hartree",1.0] # 1st entry: label of the unit for human reading. 2nd entry: Conversion constant to the default unit. - units:["Hartree",1.0,1] # the third entry specify the power, allowing for reciprocals etc. + units:["eV", 0.036749] + units:["Bohr",1.0] + units:["Angstrom",1.8897] + units:["kcal/mol", 0.0015936] + units:["Angstrom/(atomic time)", 1.8897] + units:["cm-1", 2.1948e+05] + units:["THz", 6579.8] + untis:["amu", 1822.89] + units:["seconds": 2.418884326509e-17] + + + + ## Defult units use unless specified Default units use atomic units for everything expect for coordinates (Angstrom) - coordinates: Angstrom + coordinates: atomic units - distance: Angstrom + distance: atomic units (bohrs) - velocity: Angstrom/(au seconds) + velocity:bohrs/(au seconds) - forces: Angstrom/(au seconds^2) + forces: bohrs/(au seconds^2) ## Put the units close to quantities: From f0736fe7ef36d47a2347ee5ab07734af9556a8e8 Mon Sep 17 00:00:00 2001 From: Eric Bylaska Date: Fri, 1 Dec 2017 15:07:47 -0800 Subject: [PATCH 8/9] Update units.md --- units.md | 10 +++++++++- 1 file changed, 9 insertions(+), 1 deletion(-) diff --git a/units.md b/units.md index 7fcff2b..1997c8c 100644 --- a/units.md +++ b/units.md @@ -3,13 +3,21 @@ units:["Hartree",1.0] # 1st entry: label of the unit for human reading. 2nd entry: Conversion constant to the default unit. units:["eV", 0.036749] + units:["Bohr",1.0] + units:["Angstrom",1.8897] + units:["kcal/mol", 0.0015936] + units:["Angstrom/(atomic time)", 1.8897] + units:["cm-1", 2.1948e+05] + units:["THz", 6579.8] - untis:["amu", 1822.89] + + units:["amu", 1822.89] + units:["seconds": 2.418884326509e-17] From d975fcfd1b1fbf2e2831cba4d811a2df1ce6a383 Mon Sep 17 00:00:00 2001 From: ffangliu Date: Fri, 1 Dec 2017 18:18:38 -0500 Subject: [PATCH 9/9] Update units.md --- units.md | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/units.md b/units.md index 1997c8c..2efed6f 100644 --- a/units.md +++ b/units.md @@ -26,10 +26,8 @@ ## Defult units use unless specified - Default units use atomic units for everything expect for coordinates (Angstrom) - - coordinates: atomic units - + Default units use atomic units for everything + distance: atomic units (bohrs) velocity:bohrs/(au seconds)