| .. |
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Makefile
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SCF with Projector-Augmented Wave Pseudopotential (PAW) routines added.
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2007-09-18 10:05:46 +00:00 |
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a2fmod.f90
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Missing licence added
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2006-09-20 10:30:36 +00:00 |
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add_bfield.f90
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memory reduction for pointlist and factlist (used for constrained magnetization in the non-colinear case) that now are dimensioned nrxx and instead of (nrxx,nat).
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2007-10-04 07:44:17 +00:00 |
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add_efield.f90
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Bug fix: in some cases the electric field correction to the energy was wrong.
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2006-10-24 08:25:58 +00:00 |
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add_vuspsi.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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add_vuspsi_nc.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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addusdens.f90
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Further clean up of realus module. qsave array is now stored as a 1-dim array to
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2006-10-06 14:08:36 +00:00 |
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addusforce.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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addusstress.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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allocate_fft.f90
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memory reduction for pointlist and factlist (used for constrained magnetization in the non-colinear case) that now are dimensioned nrxx and instead of (nrxx,nat).
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2007-10-04 07:44:17 +00:00 |
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allocate_locpot.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
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2004-06-25 17:25:37 +00:00 |
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allocate_nlpot.f90
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Apparently also in the spin-orbit case qq should be allocated
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2007-10-02 10:13:47 +00:00 |
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allocate_wfc.f90
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Some minor changes in the output:
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2007-07-10 11:15:31 +00:00 |
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atomic_rho.f90
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Small changes were erased by yesteday commit. Reverted to the original routines.
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2007-09-19 14:40:41 +00:00 |
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atomic_wfc.f90
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Small changes were erased by yesteday commit. Reverted to the original routines.
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2007-09-19 14:40:41 +00:00 |
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atomic_wfc_nc.f90
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a radial_grid_type is introduced in Modules and used in atomic-related part
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2007-08-12 00:08:53 +00:00 |
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average_pp.f90
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a radial_grid_type is introduced in Modules and used in atomic-related part
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2007-08-12 00:08:53 +00:00 |
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becmod.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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bp_c_phase.f90
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Added possibility (not yet activated) of keeping wavefunctions in memory.
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2007-02-21 13:01:31 +00:00 |
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bp_calc_btq.f90
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Removed references to static dimension ndmx
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2007-09-05 11:02:50 +00:00 |
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bp_qvan3.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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bp_radin.f
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*** empty log message ***
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2003-06-11 20:07:53 +00:00 |
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bp_strings.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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bp_ylm_q.f
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out-of-bound error in Berry Phase calculation
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2004-01-14 20:14:07 +00:00 |
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buffers.f90
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Call to infomsg simplified, removed the absurd "error -1"
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2007-06-26 16:46:01 +00:00 |
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c_bands.f90
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More minor changes for nscf restart by Andrea Ferretti
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2007-07-19 16:00:03 +00:00 |
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c_phase_field.f90
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Array previously allocated in stack now allocated dynamically
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2007-03-24 00:27:23 +00:00 |
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ccalbec.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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ccalbec_nc.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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ccgdiagg.f90
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In all diagonalization-related routines, ndmx => npwx, ndim => npw .
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2007-09-18 14:28:03 +00:00 |
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cdiagh.f90
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- block-like parallelization of cdiaghg,
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2007-08-09 20:48:22 +00:00 |
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cdiaghg.f90
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- clock added for pcdiaghg too
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2007-09-20 11:55:13 +00:00 |
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cegterg.f90
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In all diagonalization-related routines, ndmx => npwx, ndim => npw .
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2007-09-18 14:28:03 +00:00 |
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cft3.f90
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Added __USE_3D_FFT option for testing purposes. In serial execution, it
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2006-02-21 16:15:32 +00:00 |
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cft3s.f90
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- new macro __LINUX_ESSL added to link essl for linux
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2007-06-12 16:18:37 +00:00 |
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cgramg1.f90
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cgramg1, used in DIIS, had been erroneously removed. Some loaders were
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2007-01-30 10:28:07 +00:00 |
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checkallsym.f90
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When checkallsym finds that the symmetry is lower than the original one
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2006-10-02 09:37:35 +00:00 |
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checksym.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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cinitcgg.f90
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In all diagonalization-related routines, ndmx => npwx, ndim => npw .
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2007-09-18 14:28:03 +00:00 |
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clean_pw.f90
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SCF with Projector-Augmented Wave Pseudopotential (PAW) routines added.
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2007-09-18 10:05:46 +00:00 |
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close_files.f90
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1) no need to write k+G vectors if wavefunctions are not collected
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2007-03-14 09:47:57 +00:00 |
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complex_diis_module.f90
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In all diagonalization-related routines, ndmx => npwx, ndim => npw .
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2007-09-18 14:28:03 +00:00 |
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compute_dip.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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compute_fes_grads.f90
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lsda was not explicitly initialized in some cases + spelling
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2007-09-06 11:19:40 +00:00 |
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compute_qdipol.f90
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a radial_grid_type is introduced in Modules and used in atomic-related part
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2007-08-12 00:08:53 +00:00 |
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compute_qdipol_so.f90
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Added a routine that writes on file the matrix elements of the p operator.
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2006-12-06 10:39:16 +00:00 |
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compute_rho.f90
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Fixed stupid error added yesterday
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2007-01-19 12:08:36 +00:00 |
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compute_rho_new.f90
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Modification of the new noncollinear GGA routine.
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2007-09-03 07:03:01 +00:00 |
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compute_scf.f90
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Added a few more comments and references. Fixed another little bug in
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2007-04-10 14:11:12 +00:00 |
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compute_ux.f90
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Modification of the new noncollinear GGA routine.
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2007-09-03 07:03:01 +00:00 |
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coset.f90
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Division by zero without any check: added an error message.
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2004-05-17 06:27:55 +00:00 |
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cryst_to_car.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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cubicsym.f90
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Small changes were erased by yesteday commit. Reverted to the original routines.
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2007-09-19 14:40:41 +00:00 |
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d_matrix.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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data_structure.f90
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Minor change in output
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2007-07-10 14:29:04 +00:00 |
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davcio.f90
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Call to infomsg simplified, removed the absurd "error -1"
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2007-06-26 16:46:01 +00:00 |
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deriv_drhoc.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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diis_base.f90
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In all diagonalization-related routines, ndmx => npwx, ndim => npw .
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2007-09-18 14:28:03 +00:00 |
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diropn.f90
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I/O reduction for non-scf and electric-field calculations.
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2007-02-08 11:59:13 +00:00 |
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divide.f90
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More patches by Axel: all occurrences of "index" replaced by "idx".
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2006-12-01 14:41:55 +00:00 |
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divide_class.f90
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Fixed a problem with D_2 classes.
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2007-08-16 09:33:49 +00:00 |
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divide_class_so.f90
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Fixed a problem with D_2 classes.
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2007-08-16 09:33:49 +00:00 |
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divide_et_impera.f90
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Small changes were erased by yesteday commit. Reverted to the original routines.
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2007-09-19 14:40:41 +00:00 |
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dndepsilon.f90
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Added possibility (not yet activated) of keeping wavefunctions in memory.
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2007-02-21 13:01:31 +00:00 |
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dndtau_of_k.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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dprojdepsilon.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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dprojdtau.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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dqvan2.f90
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Symmetric indices of variable qfunc, holding the Q(r) functions in
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2006-11-03 12:21:28 +00:00 |
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drhoc.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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dvloc_of_g.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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dynamics_module.f90
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Call to infomsg simplified, removed the absurd "error -1"
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2007-06-26 16:46:01 +00:00 |
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efermig.f90
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13.6058 => rytoev
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2006-06-16 10:29:09 +00:00 |
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efermit.f90
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Call to infomsg simplified, removed the absurd "error -1"
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2007-06-26 16:46:01 +00:00 |
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electrons.f90
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unused variables removed
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2007-10-03 14:40:25 +00:00 |
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eqvect.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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error_handler.f90
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module allocate, calls to mallocate, mfree removed
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2003-02-07 16:04:36 +00:00 |
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ewald.f90
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the following shift of vector dtau
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2007-01-24 16:50:50 +00:00 |
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ewald_dipole.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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exx.f90
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io_files repeated in ONLY list (D.C.)
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2007-02-21 14:42:24 +00:00 |
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find_group.f90
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Bug fix: The T_h point group was not identified correctly.
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2007-01-18 08:21:24 +00:00 |
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force_cc.f90
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a radial_grid_type is introduced in Modules and used in atomic-related part
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2007-08-12 00:08:53 +00:00 |
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force_corr.f90
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All pseudopotentials of pwscf are read into the "upf" structure and
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2007-10-02 16:54:13 +00:00 |
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force_ew.f90
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the following shift of vector dtau
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2007-01-24 16:50:50 +00:00 |
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force_hub.f90
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Added possibility (not yet activated) of keeping wavefunctions in memory.
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2007-02-21 13:01:31 +00:00 |
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force_lc.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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force_us.f90
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SCF with Projector-Augmented Wave Pseudopotential (PAW) routines added.
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2007-09-18 10:05:46 +00:00 |
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forces.f90
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Termination due to the SCF correction needs some work. BFGS has to pull
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2006-11-16 00:44:50 +00:00 |
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g2_kin.f90
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calculation of kinetic energy extracted and done in a separate routine;
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2007-01-31 15:51:32 +00:00 |
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g_psi.f90
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More merge of noncolinear stuff
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2007-01-21 20:09:10 +00:00 |
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g_psi_mod.f90
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Minor cleanup: v(0) calculated together with v; non_scf routine
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2007-01-23 17:31:15 +00:00 |
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gen_at_dj.f90
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a radial_grid_type is introduced in Modules and used in atomic-related part
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2007-08-12 00:08:53 +00:00 |
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gen_at_dy.f90
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a radial_grid_type is introduced in Modules and used in atomic-related part
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2007-08-12 00:08:53 +00:00 |
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gen_us_dj.f90
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Array out-of-bound fixed (this happened only if spline_ps=.true.). (D.C.)
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2007-07-13 09:43:45 +00:00 |
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gen_us_dy.f90
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Array out-of-bound fixed (this happened only if spline_ps=.true.). (D.C.)
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2007-07-13 09:43:45 +00:00 |
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get_locals.f90
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memory reduction for pointlist and factlist (used for constrained magnetization in the non-colinear case) that now are dimensioned nrxx and instead of (nrxx,nat).
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2007-10-04 07:44:17 +00:00 |
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ggen.f90
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Pointer gl was not deallocated in cleab_pw ; allocations/deallocations in
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2007-07-06 08:14:45 +00:00 |
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gk_sort.f90
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Call to infomsg simplified, removed the absurd "error -1"
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2007-06-26 16:46:01 +00:00 |
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gradcorr.f90
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Modification of the new noncollinear GGA routine.
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2007-09-03 07:03:01 +00:00 |
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grid_paw_routines.f90
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- erf need to be declared, pgi compiler (6.2) complains
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2007-09-20 13:52:32 +00:00 |
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gweights.f90
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There still some confusion about the meaning of the various energy terms.
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2006-09-29 13:35:55 +00:00 |
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h_1psi.f90
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Some more cleanup of the noncolinear case
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2006-11-29 08:40:05 +00:00 |
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h_epsi_her_apply.f90
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Two meta-gga variables were not deallocated at the end of the run
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2007-02-16 13:42:48 +00:00 |
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h_epsi_her_set.f90
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Array previously allocated in stack now allocated dynamically
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2007-03-24 00:27:23 +00:00 |
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h_psi.f90
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The Meta-GGA available on cp.x has been ported to pw.x: scf and forces,
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2007-02-13 21:39:20 +00:00 |
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h_psi_meta.f90
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Pool/k-points minor cleanup:
|
2007-02-15 15:05:01 +00:00 |
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h_psi_nc.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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hexsym.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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hinit0.f90
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Previous fix was breaking some init routines
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2007-09-21 12:49:52 +00:00 |
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hinit1.f90
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In the case tqr=.TRUE. the augmantation charges in the small-boxes must be
|
2006-08-13 14:35:39 +00:00 |
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init_at_1.f90
|
SCF with Projector-Augmented Wave Pseudopotential (PAW) routines added.
|
2007-09-18 10:05:46 +00:00 |
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init_ns.f90
|
More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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init_paw_1.f90
|
- Added a test for the sign (and magnitude) of the all-electron and pseudo
|
2007-10-03 18:08:51 +00:00 |
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init_paw_2.f90
|
Array out-of-bound fixed (this happened only if spline_ps=.true.). (D.C.)
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2007-07-13 09:43:45 +00:00 |
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init_run.f90
|
No need to allocate all the PAW arrays if there are no PAW PPs: check added.
|
2007-09-21 12:10:25 +00:00 |
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init_us_1.f90
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Reintroduced some instructions related to the qq variables apparently
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2007-10-02 13:20:51 +00:00 |
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init_us_2.f90
|
Array out-of-bound fixed (this happened only if spline_ps=.true.). (D.C.)
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2007-07-13 09:43:45 +00:00 |
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init_vloc.f90
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a radial_grid_type is introduced in Modules and used in atomic-related part
|
2007-08-12 00:08:53 +00:00 |
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input.f90
|
lsda was not explicitly initialized in some cases + spelling
|
2007-09-06 11:19:40 +00:00 |
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interpolate.f90
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dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
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inverse_s.f90
|
Changed symmetrization in the non-collinear case.
|
2005-10-21 13:01:42 +00:00 |
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io_rho_xml.f90
|
Fixed another bug related to a missing communicator. C.S.
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2006-11-27 00:54:55 +00:00 |
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ions.f90
|
Restart file was saved twice at convergence. C.S.
|
2006-04-13 14:08:06 +00:00 |
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irrek.f90
|
dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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iweights.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
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kpoint_grid.f90
|
Old versions of these routines was commited yesterday, so the noncollinear
|
2007-09-19 14:16:57 +00:00 |
|
lchk_tauxk.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
make.depend
|
All pseudopotentials of pwscf are read into the "upf" structure and
|
2007-10-02 16:54:13 +00:00 |
|
make_pointlists.f90
|
memory reduction for pointlist and factlist (used for constrained magnetization in the non-colinear case) that now are dimensioned nrxx and instead of (nrxx,nat).
|
2007-10-04 07:44:17 +00:00 |
|
makov_payne.f90
|
cleanup. C.S.
|
2007-04-04 16:04:16 +00:00 |
|
memory_report.f90
|
Better (?) printout of memory usage. Parallel diagonalization of real
|
2007-07-16 14:45:36 +00:00 |
|
mix_pot.f90
|
Call to infomsg simplified, removed the absurd "error -1"
|
2007-06-26 16:46:01 +00:00 |
|
mix_rho.f90
|
All pseudopotentials of pwscf are read into the "upf" structure and
|
2007-10-02 16:54:13 +00:00 |
|
mode_group.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
|
move_ions.f90
|
Few improvments of image parallelization algorithm for NEB and SMD (both potential
|
2006-12-11 14:51:54 +00:00 |
|
multable.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
n_plane_waves.f90
|
Fix for very exotic output format problem + minor changes
|
2006-08-24 17:49:26 +00:00 |
|
new_ns.f90
|
check on symmetry of nsnew variable (LDA+U) has been corrected.
|
2007-04-12 16:28:59 +00:00 |
|
newd.f90
|
SCF with Projector-Augmented Wave Pseudopotential (PAW) routines added.
|
2007-09-18 10:05:46 +00:00 |
|
non_scf.f90
|
1) no need to write k+G vectors if wavefunctions are not collected
|
2007-03-14 09:47:57 +00:00 |
|
noncol.f90
|
memory reduction for pointlist and factlist (used for constrained magnetization in the non-colinear case) that now are dimensioned nrxx and instead of (nrxx,nat).
|
2007-10-04 07:44:17 +00:00 |
|
ns_adj.f90
|
Added support for Intel MKL v.8 FFTs (courtesy of Nicolas Lacorne).
|
2006-06-23 15:47:59 +00:00 |
|
openfil.f90
|
SCF with Projector-Augmented Wave Pseudopotential (PAW) routines added.
|
2007-09-18 10:05:46 +00:00 |
|
orthoatwfc.f90
|
U_projection_type = 'norm-atomic' will allow the normalization of atomic
|
2007-07-23 16:47:12 +00:00 |
|
output_tau.f90
|
Some compilers do not like format "X" alone for "1X"
|
2007-05-11 16:11:02 +00:00 |
|
para.f90
|
max number of processors brough to 2048, so Dario will be happy!
|
2007-01-14 18:31:45 +00:00 |
|
paw.f90
|
SCF with Projector-Augmented Wave Pseudopotential (PAW) routines added.
|
2007-09-18 10:05:46 +00:00 |
|
paw_xc.f90
|
SCF with Projector-Augmented Wave Pseudopotential (PAW) routines added.
|
2007-09-18 10:05:46 +00:00 |
|
potinit.f90
|
unused variables removed
|
2007-10-03 14:40:25 +00:00 |
|
print_clock_pw.f90
|
SCF with Projector-Augmented Wave Pseudopotential (PAW) routines added.
|
2007-09-18 10:05:46 +00:00 |
|
print_ks_energies.f90
|
Printout of Kohn-Sham eigenvalues for both the scf and the non-scf case
|
2007-01-30 17:01:47 +00:00 |
|
psymrho.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
psymrho_mag.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
punch.f90
|
Calculation of weights and Fermi energies is extracted from sum_band
|
2007-01-29 10:40:07 +00:00 |
|
pw_gemm.f90
|
Cleanup. C.S.
|
2006-04-01 22:28:29 +00:00 |
|
pw_restart.f90
|
The variables needed to constrain the magnetization written in the punch
|
2007-07-28 16:40:41 +00:00 |
|
pwcom.f90
|
Misc pseudopotential cleanup: upf_to_internal merged between CP and PW;
|
2007-03-18 19:24:56 +00:00 |
|
pwscf.f90
|
a radial_grid_type is introduced in Modules and used in atomic-related part
|
2007-08-12 00:08:53 +00:00 |
|
qvan2.f90
|
Symmetric indices of variable qfunc, holding the Q(r) functions in
|
2006-11-03 12:21:28 +00:00 |
|
rad_paw_routines.f90
|
Now using sparse array for augmentation function (should) massively reduce
|
2007-09-18 13:35:48 +00:00 |
|
rad_paw_trash.f90
|
SCF with Projector-Augmented Wave Pseudopotential (PAW) routines added.
|
2007-09-18 10:05:46 +00:00 |
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rcgdiagg.f90
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In all diagonalization-related routines, ndmx => npwx, ndim => npw .
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2007-09-18 14:28:03 +00:00 |
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rdiagh.f90
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- block-like parallelization of cdiaghg,
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2007-08-09 20:48:22 +00:00 |
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rdiaghg.f90
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- changes to save memory in case of 'david+para' only
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2007-09-20 11:56:46 +00:00 |
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read_conf_from_file.f90
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Too many swapping routines around
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2006-10-23 13:34:05 +00:00 |
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read_file.f90
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Call to infomsg simplified, removed the absurd "error -1"
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2007-06-26 16:46:01 +00:00 |
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read_ncpp.f90
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All pseudopotentials of pwscf are read into the "upf" structure and
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2007-10-02 16:54:13 +00:00 |
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read_pseudo.f90
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All pseudopotentials of pwscf are read into the "upf" structure and
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2007-10-02 16:54:13 +00:00 |
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real_diis_module.f90
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In all diagonalization-related routines, ndmx => npwx, ndim => npw .
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2007-09-18 14:28:03 +00:00 |
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realus.f90
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a radial_grid_type is introduced in Modules and used in atomic-related part
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2007-08-12 00:08:53 +00:00 |
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regterg.f90
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In all diagonalization-related routines, ndmx => npwx, ndim => npw .
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2007-09-18 14:28:03 +00:00 |
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remove_atomic_rho.f90
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- bug fix: charge density incorrectly read in lsda case
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2006-05-03 21:08:23 +00:00 |
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report_mag.f90
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bugs fixed for constrained magnetization in noncollinear case: mcons runs
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2006-09-06 11:10:47 +00:00 |
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reset_k_points.f90
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Routine reset_k_points updated. C.S.
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2007-04-06 15:23:52 +00:00 |
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restart_from_file.f90
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1) incorrect deallocation of a pointer in variable-cell calculations
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2007-08-31 08:19:18 +00:00 |
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restart_in_electrons.f90
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Call to infomsg simplified, removed the absurd "error -1"
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2007-06-26 16:46:01 +00:00 |
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restart_in_ions.f90
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unused variables removed
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2007-10-03 14:40:25 +00:00 |
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rgen.f90
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the following shift of vector dtau
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2007-01-24 16:50:50 +00:00 |
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rho2zeta.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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rinitcgg.f90
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Bug in CG at gamma: wrong dimensions in a couple of reduce. C.S.
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2006-04-12 14:52:44 +00:00 |
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rotate_wfc.f90
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- added version of the subroutine with distributed matrixes,
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2007-09-08 22:06:14 +00:00 |
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rotate_wfc_gamma.f90
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- added version of the subroutine with distributed matrixes,
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2007-09-08 22:40:27 +00:00 |
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rotate_wfc_nc.f90
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- added version of the subroutine with distributed matrixes,
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2007-09-10 09:36:35 +00:00 |
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ruotaijk.f90
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Extensive module cleanup: DP moved from wrong place (parameters) to the
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2004-01-23 15:08:03 +00:00 |
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s_1psi.f90
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Some more cleanup of the noncolinear case
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2006-11-29 08:40:05 +00:00 |
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s_axis_to_ca.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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s_psi.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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s_psi_nc.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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save_in_cbands.f90
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Better restart in non-scf case: disk_io='high' no longer needed for
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2007-07-19 08:35:35 +00:00 |
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save_in_electrons.f90
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reduce_io (logical) replaced by io_level (integer)
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2007-02-22 11:22:57 +00:00 |
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save_in_ions.f90
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reduce_io (logical) replaced by io_level (integer)
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2007-02-22 11:22:57 +00:00 |
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scale_h.f90
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Bug fixing: Integrals of atomic wavefunctions (tab_at) should be rescaled
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2006-09-18 11:19:27 +00:00 |
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seqopn.f90
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seqopn.f90 and diropn.f90 modified in such a way that the name of
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2005-06-17 13:27:38 +00:00 |
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set_fft_dim.f90
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References to brilz replaced everywhere by cell_base.
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2004-04-02 10:30:15 +00:00 |
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set_hubbard_l.f90
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Fixed a bug in LDA+U (ns was not always initialized in the correct way). Some cleanup.
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2004-12-09 07:20:57 +00:00 |
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set_kplusq.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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set_kup_and_kdw.f90
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Updated after last change (nks => nkstot)
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2007-02-15 16:11:07 +00:00 |
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set_rhoc.f90
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Undone previous commit.
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2007-09-20 06:50:50 +00:00 |
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set_vrs.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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setlocal.f90
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Bug fix: v_of_0 was uncorrect in the parallel case.
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2007-07-08 05:44:51 +00:00 |
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setqf.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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setup.f90
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- print out info on the parallelization of eigenstates matrixes,
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2007-09-20 11:53:56 +00:00 |
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setupkpt.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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sgam_at.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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sgam_at_mag.f90
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In an IF with multiple conditions one should never assume that the conditions
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2006-09-22 14:49:32 +00:00 |
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sgam_ph.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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sgama.f90
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Phonon in the noncollinear and spin-orbit case. Changes in PW.
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2007-02-08 12:47:41 +00:00 |
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smallg_q.f90
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nr1,nr2,nr3 not used in smallg_q (Nathalie)
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2006-11-17 13:33:48 +00:00 |
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sph_ind.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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spinor.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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startup.f90
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iargc should not be defined external: some compilers don't like it
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2007-09-04 07:37:39 +00:00 |
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stop_run.f90
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Sorry...
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2007-07-11 12:50:31 +00:00 |
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stres_cc.f90
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a radial_grid_type is introduced in Modules and used in atomic-related part
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2007-08-12 00:08:53 +00:00 |
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stres_ewa.f90
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the following shift of vector dtau
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2007-01-24 16:50:50 +00:00 |
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stres_gradcorr.f90
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1) v_of_rho has been rearranged in order to reduce the number of FFTs per step.
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2006-07-07 20:16:45 +00:00 |
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stres_har.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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stres_hub.f90
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Fix for the Hubbard contribution to the stress tensor.
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2006-10-16 07:35:41 +00:00 |
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stres_knl.f90
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Added possibility (not yet activated) of keeping wavefunctions in memory.
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2007-02-21 13:01:31 +00:00 |
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stres_loc.f90
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a radial_grid_type is introduced in Modules and used in atomic-related part
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2007-08-12 00:08:53 +00:00 |
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stres_us.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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stress.f90
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A leftover test line in stress was preventing stress calculation with LDA.
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2007-07-24 09:44:56 +00:00 |
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struct_fact.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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sum_band.f90
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Old versions of these routines was commited yesterday, so the noncollinear
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2007-09-19 14:16:57 +00:00 |
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sumkg.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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sumkt.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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summary.f90
|
SCF with Projector-Augmented Wave Pseudopotential (PAW) routines added.
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2007-09-18 10:05:46 +00:00 |
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symmetrize_at.f90
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More cleanup from Axel:
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2006-12-02 17:58:50 +00:00 |
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symrho.f90
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EXX minor cleanup and parallel implementation
|
2005-12-09 13:08:33 +00:00 |
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symrho_mag.f90
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Old versions of these routines was commited yesterday, so the noncollinear
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2007-09-19 14:16:57 +00:00 |
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symscalar.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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symtns.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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symvect.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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symz.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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tabd.f90
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corrected a typo for Cobalt in tabd.f90
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2006-02-16 08:02:36 +00:00 |
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transform_becsum_nc.f90
|
Phonon in the noncollinear and spin-orbit case. Changes in PW.
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2007-02-08 12:47:41 +00:00 |
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transform_becsum_so.f90
|
Phonon in the noncollinear and spin-orbit case. Changes in PW.
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2007-02-08 12:47:41 +00:00 |
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trntns.f90
|
More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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trnvecc.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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trnvect.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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tweights.f90
|
Do not stop if Fermi energy cannot be calculated in a non scf run:
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2005-09-14 13:54:24 +00:00 |
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update_pot.f90
|
unused variables removed
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2007-10-03 14:40:25 +00:00 |
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usnldiag.f90
|
More merge of noncolinear stuff
|
2007-01-21 20:09:10 +00:00 |
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v_of_rho.f90
|
a radial_grid_type is introduced in Modules and used in atomic-related part
|
2007-08-12 00:08:53 +00:00 |
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vcsmd.f90
|
*** empty log message ***
|
2007-06-15 19:02:16 +00:00 |
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vcsubs.f90
|
Velocity rescaling cleanup. There are different keywords for different
|
2007-03-05 10:38:15 +00:00 |
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vhpsi.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
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vhpsi_nc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
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vloc_of_g.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
|
vloc_psi.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
|
w0gauss.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
|
w1gauss.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
|
weights.f90
|
Oops, this was missing
|
2007-01-29 11:36:33 +00:00 |
|
wfcinit.f90
|
Some minor changes in the output:
|
2007-07-10 11:15:31 +00:00 |
|
wgauss.f90
|
configure updated (only configure.ac had been previously updated).
|
2007-06-20 17:04:47 +00:00 |
|
write_ns.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
wsweight.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
cf2b5cd44a