Statistics
| Revision:

root / src @ 7

Name Size Revision Age Author Comment
  blas 1 almost 8 years Paul Fleurat-Lessard Initial Import
  lapack 1 almost 8 years Paul Fleurat-Lessard Initial Import
Add2indzmat.f90 2 kB 1 almost 8 years Paul Fleurat-Lessard Initial Import
AlignPartial.f90 5.3 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
AnaPath.f90 5.3 kB 7 over 6 years Paul Fleurat-Lessard Another intermediate upgrade. AnaPath is being ...
AnalyzeGeom.f90 2.6 kB 7 over 6 years Paul Fleurat-Lessard Another intermediate upgrade. AnaPath is being ...
Annul.f90 418 Bytes 1 almost 8 years Paul Fleurat-Lessard Initial Import
CalcBMat_int.f90 2.8 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
CalcBMat_mixed.f90 2.9 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
CalcCnct.f90 3.7 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
CalcDist_cart.f90 12.3 kB 1 almost 8 years Paul Fleurat-Lessard Initial Import
CalcHess.f90 4.5 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
CalcRmsd.f90 6.8 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
CalcTangent.f90 6 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Calc_Xprim.f90 6.7 kB 7 over 6 years Paul Fleurat-Lessard Another intermediate upgrade. AnaPath is being ...
Calc_baker.f90 40.8 kB 7 over 6 years Paul Fleurat-Lessard Another intermediate upgrade. AnaPath is being ...
Calc_baker_allGeomF.f90 7.4 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Calc_mixed_frag.f90 37.7 kB 5 over 6 years Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
Calc_zmat.f90 31.9 kB 5 over 6 years Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
Calc_zmat_constr_frag.f90 66.6 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Calc_zmat_frag.f90 40.6 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
CheckPeriodicBound.f90 2.5 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Check_step.f90 4.9 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
CleanString.f90 525 Bytes 5 over 6 years Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
ConvGrad_Cart2Int.f90 4.3 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
ConvXyzMixed.f90 3.5 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
ConvXyzZmat.f90 3.5 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
ConvertBakerInternal_cart.f90 24 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
ConvertNumAt.f90 896 Bytes 1 almost 8 years Paul Fleurat-Lessard Initial Import
ConvertZmat_cart.f90 3.3 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
ConvertZmat_cart_3.f90 2.3 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Decomp_frag.f90 3.7 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Die.f90 1.4 kB 5 over 6 years Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
Egrad.f90 15.6 kB 5 over 6 years Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
EgradPath.f90 27.8 kB 4 about 7 years Paul Fleurat-Lessard Cosmetic changes.
Energy_GEDIIS.f90 1.1 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Expand.f90 1.1 kB 1 almost 8 years Paul Fleurat-Lessard Initial Import
Extrapol_baker.f90 10.6 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Extrapol_cart.f90 10.7 kB 5 over 6 years Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
Extrapol_int.f90 16.7 kB 7 over 6 years Paul Fleurat-Lessard Another intermediate upgrade. AnaPath is being ...
Extrapol_mixed.f90 6.4 kB 7 over 6 years Paul Fleurat-Lessard Another intermediate upgrade. AnaPath is being ...
Ginvse.f90 8.5 kB 1 almost 8 years Paul Fleurat-Lessard Initial Import
Header.f90 692 Bytes 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Hinvup_BFGS.f90 4.5 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Hinvup_DFP.f90 4 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Hupdate_Bofill.f90 3 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Hupdate_MS.f90 2.9 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Hupdate_all.f90 3.5 kB 1 almost 8 years Paul Fleurat-Lessard Initial Import
InString.f90 1.9 kB 5 over 6 years Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
Int2cart.f90 2.7 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
IntCoord_der.f90 49.7 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Io_module.f90 3.3 kB 7 over 6 years Paul Fleurat-Lessard Another intermediate upgrade. AnaPath is being ...
Makefile 9.5 kB 7 over 6 years Paul Fleurat-Lessard Another intermediate upgrade. AnaPath is being ...
Mat_util.f90 8.2 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Mixed2cart.f90 2.4 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Opt_Geom.f90 17.9 kB 5 over 6 years Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
Path.f90 79.6 kB 7 over 6 years Paul Fleurat-Lessard Another intermediate upgrade. AnaPath is being ...
Path.valid 1.1 kB 1 almost 8 years Paul Fleurat-Lessard Initial Import
PathCreate.f90 39.5 kB 5 over 6 years Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
Path_module.f90 12.8 kB 7 over 6 years Paul Fleurat-Lessard Another intermediate upgrade. AnaPath is being ...
PrintAnaList.f90 2.5 kB 7 over 6 years Paul Fleurat-Lessard Another intermediate upgrade. AnaPath is being ...
PrintGeom.f90 4.3 kB 1 almost 8 years Paul Fleurat-Lessard Initial Import
PrintGeomVasp.f90 2.9 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
ReadAnaList.f90 4.2 kB 7 over 6 years Paul Fleurat-Lessard Another intermediate upgrade. AnaPath is being ...
ReadGeom_cart.f90 1.4 kB 5 over 6 years Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
ReadGeom_siesta.f90 1.1 kB 5 over 6 years Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
ReadGeom_turbomole.f90 1.2 kB 5 over 6 years Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
ReadGeom_vasp.f90 7.7 kB 5 over 6 years Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
ReadInput.f90 831 Bytes 5 over 6 years Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
ReadInput_gaussian.f90 4.3 kB 5 over 6 years Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
ReadInput_mopac.f90 3.2 kB 5 over 6 years Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
ReadInput_siesta.f90 12.4 kB 6 over 6 years Paul Fleurat-Lessard Last part of Siesta input reading is done. Sies...
ReadInput_vasp.f90 4.8 kB 5 over 6 years Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
Read_geom.f90 1.5 kB 5 over 6 years Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
Rotation_matrix.f90 2.4 kB 1 almost 8 years Paul Fleurat-Lessard Initial Import
SearchInput.f90 1.8 kB 5 over 6 years Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
Space.f90 2.3 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Space_GEDIIS.f90 2.3 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Space_GEDIIS_all.f90 2.7 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Space_all.f90 2.6 kB 3 about 7 years Paul Fleurat-Lessard A new analytical PES has been added: LEPS Some ...
Splin1D.f90 11 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Std_ori.f90 3.3 kB 1 almost 8 years Paul Fleurat-Lessard Initial Import
Step_DIIS.f90 10.3 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Step_DIIS_all.f90 16.3 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Step_GDIIS_Simple_Err.f90 9.9 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Step_GEDIIS.f90 15.7 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Step_GEDIIS_All.f90 21.6 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Step_RFO_all.f90 8.4 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Tensor.f90 2.8 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
TestCart.f90 2.2 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
VarTypes.f90 996 Bytes 7 over 6 years Paul Fleurat-Lessard Another intermediate upgrade. AnaPath is being ...
VectorPer.f90 1.4 kB 1 almost 8 years Paul Fleurat-Lessard Initial Import
Warning.f90 1.6 kB 5 over 6 years Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
WriteInput_siesta.f90 1.6 kB 7 over 6 years Paul Fleurat-Lessard Another intermediate upgrade. AnaPath is being ...
WriteList.f90 933 Bytes 5 over 6 years Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
Write_path.f90 4.9 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Write_vasp.f90 2.5 kB 5 over 6 years Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
ZmatBuild.f90 31.6 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
addligne.f90 1.3 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
bib_oper.f90 5 kB 7 over 6 years Paul Fleurat-Lessard Another intermediate upgrade. AnaPath is being ...
cmshft.f90 1.6 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
egrad_LEPS.f90 4.1 kB 3 about 7 years Paul Fleurat-Lessard A new analytical PES has been added: LEPS Some ...
egrad_chamfre.f90 25.8 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
egrad_ext.f90 2.3 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
egrad_gaussian.f90 5.9 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
egrad_mopac.f90 4.6 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
egrad_siesta.f90 5.4 kB 5 over 6 years Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
egrad_test.f90 6 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
egrad_test_2D.f90 4.4 kB 5 over 6 years Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
egrad_turbomole.f90 3.4 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
egrad_vasp.f90 3.9 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
freemv.f90 1.2 kB 1 almost 8 years Paul Fleurat-Lessard Initial Import
gaussj.f90 2.1 kB 2 over 7 years Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
m_mrgrnk.f90 17.7 kB 1 almost 8 years Paul Fleurat-Lessard Initial Import
minv.f90 3 kB 3 about 7 years Paul Fleurat-Lessard A new analytical PES has been added: LEPS Some ...
parameter.dat 625 Bytes 1 almost 8 years Paul Fleurat-Lessard Initial Import
refsor.f90 14.4 kB 3 about 7 years Paul Fleurat-Lessard A new analytical PES has been added: LEPS Some ...
sinangle.f90 460 Bytes 7 over 6 years Paul Fleurat-Lessard Another intermediate upgrade. AnaPath is being ...
test_zmat.f90 1.2 kB 1 almost 8 years Paul Fleurat-Lessard Initial Import
upcase.f90 678 Bytes 5 over 6 years Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
valid.f90 4.1 kB 5 over 6 years Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...

Latest revisions

# Date Author Comment
7 02/27/2013 01:39 pm Paul Fleurat-Lessard

Another intermediate upgrade. AnaPath is being integrated into Opt'n Path directly.

6 02/25/2013 08:30 pm Paul Fleurat-Lessard

Last part of Siesta input reading is done. Siesta should now workd fully.

5 02/25/2013 06:00 pm Paul Fleurat-Lessard

This is an intermediate update (kind of v1.47-v1.48) with an experimental support of Siesta.
On top of this, I have cleaned some routines: Read_geom.f90 and ReadInput.f90 are 'interface' routines
that call the right subroutine (ReadGeom_cart, ReadGeom_turbomole, ReadInput_gaussian, ...) depending on the...

4 11/16/2012 04:26 pm Paul Fleurat-Lessard

Cosmetic changes.

3 11/16/2012 04:23 pm Paul Fleurat-Lessard

A new analytical PES has been added: LEPS
Some minor corrections in a few files.

2 07/31/2012 04:30 pm Paul Fleurat-Lessard

No new functionalities. A small bug corrected, and some cleaning of many routines, to suppress the 'unused' variables warnings (at least with gfortran).

1 12/04/2011 09:01 pm Paul Fleurat-Lessard

Initial Import

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