| .. |
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Makefile
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Experimental version with some (incomplete and probably wrong) exact
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2005-05-19 12:25:25 +00:00 |
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add_bfield.f90
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Constrained_magnetization='total' now works also with charge mixing.
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2005-05-24 14:11:17 +00:00 |
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add_efield.f90
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Bug fix: plot_num=12 was not working.
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2005-03-30 15:44:17 +00:00 |
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add_vuspsi.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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add_vuspsi_nc.f90
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- variable nh "used" two time, this make alpha compiler complaining
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2005-04-14 21:48:16 +00:00 |
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addusdens.f90
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variable "okvan" moved to module "uspp" + minor cleanup
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2005-03-28 13:55:19 +00:00 |
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addusforce.f90
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variable "okvan" moved to module "uspp" + minor cleanup
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2005-03-28 13:55:19 +00:00 |
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addusstress.f90
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variable "okvan" moved to module "uspp" + minor cleanup
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2005-03-28 13:55:19 +00:00 |
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allocate_fft.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_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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variable "okvan" moved to module "uspp" + minor cleanup
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2005-03-28 13:55:19 +00:00 |
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allocate_wfc.f90
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new PW feature:
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2005-03-17 14:47:46 +00:00 |
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atomic_rho.f90
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- do not set to zero the negative part of the charge density
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2005-05-27 12:52:50 +00:00 |
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atomic_wfc.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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atomic_wfc_nc.f90
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Merging of PWNC and PW. pw.x should now work for collinear,
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2005-01-05 16:26:09 +00:00 |
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bachel.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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becmod.f90
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Merging of PWNC and PW. Step II. These routines have been merged.
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2005-01-05 16:43:26 +00:00 |
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bfgs.f90
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Call to subroutine tweights was not updated after recent changes.
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2005-05-24 17:17:27 +00:00 |
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bp_c_phase.f90
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Added copyright notice where missing (please check)
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2005-03-21 14:01:19 +00:00 |
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bp_calc_btq.f90
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Added copyright notice where missing (please check)
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2005-03-21 14:01:19 +00:00 |
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bp_qvan3.f90
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more end --> end subroutine [Gerardo]
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2005-05-12 15:19:08 +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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Added copyright notice where missing (please check)
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2005-03-21 14:01:19 +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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c_bands.f90
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Experimental version with some (incomplete and probably wrong) exact
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2005-05-19 12:25:25 +00:00 |
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c_gemm.f90
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Unit stdout (set in Modules/io_global.f90) is used to write on standard output
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2003-11-04 10:53:05 +00:00 |
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ccalbec.f90
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ZGEMM and DGEMM replaced by ZGEMV and DGEMV in the case of matrix vector multiplication.
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2005-04-08 15:22:02 +00:00 |
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ccalbec_nc.f90
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Merging of PWNC and PW. pw.x should now work for collinear,
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2005-01-05 16:26:09 +00:00 |
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ccgdiagg.f90
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Debug printout removed. C.S.
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2005-05-24 12:46:50 +00:00 |
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cdiagh.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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cdiaghg.f90
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increase lwork by 1, fixes SUNperf bug [Gerardo]
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2005-02-28 15:13:14 +00:00 |
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cdiisg_nc.f90
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variable "okvan" moved to module "uspp" + minor cleanup
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2005-03-28 13:55:19 +00:00 |
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cegterg.f90
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lrot must be logical [Gerardo]
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2005-03-31 11:07:34 +00:00 |
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cft3.f90
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References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
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2004-09-27 09:11:56 +00:00 |
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cft3s.f90
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References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
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2004-09-27 09:11:56 +00:00 |
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cft_3.f90
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more end --> end subroutine [Gerardo]
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2005-05-12 15:19:08 +00:00 |
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cft_fftw.f90
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Patches from Axel Kohlmayer:
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2004-10-26 09:32:48 +00:00 |
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cft_sgi.f90
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Added optimized support for ALTIX machines - contributed by Martin Hilgeman
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2005-01-07 12:57:41 +00:00 |
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cft_sp.f90
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Patches from Axel Kohlmayer:
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2004-10-26 09:32:48 +00:00 |
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cft_sun.f90
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Patches from Axel Kohlmayer:
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2004-10-26 09:32:48 +00:00 |
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cft_t3e.f90
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Patches from Axel Kohlmayer:
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2004-10-26 09:32:48 +00:00 |
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cfts_3.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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cgramg1.f90
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oops ...
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2004-06-26 17:00:02 +00:00 |
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cgramg1_nc.f90
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Merging of PWNC and PW. pw.x should now work for collinear,
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2005-01-05 16:26:09 +00:00 |
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checkallsym.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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checksym.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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cinitcgg.f90
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Fixed a bug in the initialization of cg diagonalization for the noncollinear case.
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2005-05-25 15:09:40 +00:00 |
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clean_pw.f90
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Deallocation of constraints arrays made independent from clean_pw to reduce modules dependencies.
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2005-04-29 01:12:08 +00:00 |
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close_files.f90
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Order in wavefunctions extrapolation made independent from the order in potential extrapolation.
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2005-01-10 06:56:14 +00:00 |
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complex_diis_module.f90
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Fixed the problem spotted by Jose C. Conesa (PW forum).
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2004-10-01 15:55:25 +00:00 |
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compute_dip.f90
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References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
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2004-09-27 09:11:56 +00:00 |
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compute_rho.f90
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more end --> end subroutine [Gerardo]
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2005-05-12 15:19:08 +00:00 |
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compute_scf.f90
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The new subroutine flush_unit() is used everywhere. C.S.
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2005-05-25 02:58:35 +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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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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cubicsym.f90
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added support for g95
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2004-05-06 13:06:16 +00:00 |
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d_matrix.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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data_structure.f90
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References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
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2004-09-27 09:11:56 +00:00 |
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davcio.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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deriv_drhoc.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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diis_base.f90
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Small bug-fix and general clean-up of the code.
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2004-09-13 13:36:39 +00:00 |
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diropn.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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divide.f90
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References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
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2004-09-27 09:11:56 +00:00 |
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divide_et_impera.f90
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Misc minor fixes from Axel Kohlmeyer
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2004-12-20 10:04:00 +00:00 |
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dndepsilon.f90
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the same bug present in force_hub was also present in stres_hub calculation
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2004-12-02 15:53:17 +00:00 |
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dndtau.f90
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References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
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2004-09-27 09:11:56 +00:00 |
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dndtau_of_k.f90
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Added copyright notice where missing (please check)
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2005-03-21 14:01:19 +00:00 |
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dprojdepsilon.f90
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References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
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2004-09-27 09:11:56 +00:00 |
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dprojdtau.f90
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calculation of LDA+U contribution to forces has been modified; should be faster.
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2004-11-01 10:38:11 +00:00 |
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dqvan2.f90
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Added optimized support for ALTIX machines - contributed by Martin Hilgeman
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2005-01-07 12:57:41 +00:00 |
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drhoc.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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dvloc_of_g.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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dynamics.f90
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Fixed a bug in the temperature rescaling (highlighted by Tone).
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2005-04-20 18:46:24 +00:00 |
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efermig.f90
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Small changes, the routines were not compiling.
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2005-03-17 16:19:38 +00:00 |
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efermit.f90
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Small changes, the routines were not compiling.
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2005-03-17 16:19:38 +00:00 |
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electrons.f90
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- do not set to zero the negative part of the charge density
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2005-05-27 12:52:50 +00:00 |
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eqvect.f90
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*** empty log message ***
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2004-03-15 07:59:07 +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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estimate.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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ewald.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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ewald_dipole.f90
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Removed references (not yet everywhere) to module basis for those variables already in module ions_base.
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2004-06-12 13:44:18 +00:00 |
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exx.f90
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more EXX stuff
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2005-05-23 08:03:57 +00:00 |
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fftw.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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force_cc.f90
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V_of_rho and v_of_rho_nc merged.
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2005-03-29 09:05:42 +00:00 |
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force_corr.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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force_ew.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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force_hub.f90
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The line calling read_restart_tetra without check was still there
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2004-11-05 16:58:24 +00:00 |
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force_lc.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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force_us.f90
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Merging of PWNC and PW. Step II. These routines have been merged.
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2005-01-05 16:43:26 +00:00 |
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forces.f90
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Hubbard forces where wrong for nspin.eq.1 (SdG)
|
2004-12-01 09:30:19 +00:00 |
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g_psi.f90
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Yet another version of the DIIS algorithm (it substitutes the previous one). This version is slower (but not dramatically) than davidson for small systems, faster for large systems (the cross-over is around 300 bands), but there is space for further improvements. A gamma-point version is also implemented (previously missing). An "holes-sniffer" is implemented to prevent holes in the eigenvalues spectrum.
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2004-05-11 08:11:52 +00:00 |
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g_psi_mod.f90
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Merging of PWNC and PW. Step II. These routines have been merged.
|
2005-01-05 16:43:26 +00:00 |
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g_psi_nc.f90
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Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
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gen_at_dj.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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gen_at_dy.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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gen_us_dj.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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gen_us_dy.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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get_locals.f90
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more end --> end subroutine [Gerardo]
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2005-05-12 15:19:08 +00:00 |
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ggen.f90
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Variable nrx2 was not declared (bug inserted in my last commit). C.S.
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2004-09-27 16:26:33 +00:00 |
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gk_sort.f90
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Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
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gradcorr.f90
|
Cleanup. C.S.
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2005-04-25 23:54:23 +00:00 |
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gradcorr_nc.f90
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Merging of PWNC and PW. pw.x should now work for collinear,
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2005-01-05 16:26:09 +00:00 |
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gweights.f90
|
new PW feature:
|
2005-03-17 14:47:46 +00:00 |
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h_1psi.f90
|
ZGEMM and DGEMM replaced by ZGEMV and DGEMV in the case of matrix vector multiplication.
|
2005-04-08 15:22:02 +00:00 |
|
h_1psi_nc.f90
|
Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
|
h_psi.f90
|
more EXX stuff
|
2005-05-23 08:03:57 +00:00 |
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h_psi_nc.f90
|
Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
|
hexsym.f90
|
added support for g95
|
2004-05-06 13:06:16 +00:00 |
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hinit0.f90
|
variable "okvan" moved to module "uspp" + minor cleanup
|
2005-03-28 13:55:19 +00:00 |
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hinit1.f90
|
Order in wavefunctions extrapolation made independent from the order in potential extrapolation.
|
2005-01-10 06:56:14 +00:00 |
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init_at_1.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
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init_ns.f90
|
Fixed a bug in LDA+U (ns was not always initialized in the correct way). Some cleanup.
|
2004-12-09 07:20:57 +00:00 |
|
init_paw_1.f90
|
Added optimized support for ALTIX machines - contributed by Martin Hilgeman
|
2005-01-07 12:57:41 +00:00 |
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init_paw_2.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
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init_pool.f90
|
Fixed other problems related to the image-parallelisation of NEB and SMD.
|
2005-02-06 11:04:03 +00:00 |
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init_run.f90
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iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used
|
2004-12-10 15:20:46 +00:00 |
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init_us_1.f90
|
variable "okvan" moved to module "uspp" + minor cleanup
|
2005-03-28 13:55:19 +00:00 |
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init_us_2.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
init_vloc.f90
|
Patches from Axel Kohlmayer:
|
2004-10-26 09:32:48 +00:00 |
|
input.f90
|
Added variables for dynamics in the coarse-grained phase-space (metadynamics)
|
2005-05-26 22:42:05 +00:00 |
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interpolate.f90
|
Patches from Axel Kohlmayer:
|
2004-10-26 09:32:48 +00:00 |
|
io_pot.f90
|
Added optimized support for ALTIX machines - contributed by Martin Hilgeman
|
2005-01-07 12:57:41 +00:00 |
|
ions.f90
|
iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used
|
2004-12-10 15:20:46 +00:00 |
|
irrek.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
iweights.f90
|
new PW feature:
|
2005-03-17 14:47:46 +00:00 |
|
kpoint_grid.f90
|
Patches from Axel Kohlmayer:
|
2004-10-26 09:32:48 +00:00 |
|
lchk_tauxk.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
linmin.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
make_pointlists.f90
|
Added copyright notice where missing (please check)
|
2005-03-21 14:01:19 +00:00 |
|
memory.f90
|
variable "okvan" moved to module "uspp" + minor cleanup
|
2005-03-28 13:55:19 +00:00 |
|
mix_pot.f90
|
No reason to have different length and naming convention for files
|
2005-05-19 21:17:42 +00:00 |
|
mix_rho.f90
|
mix_rho_nc was not compatible with the new electrons: fixed.
|
2005-05-25 15:52:48 +00:00 |
|
mix_rho_nc.f90
|
mix_rho_nc was not compatible with the new electrons: fixed.
|
2005-05-25 15:52:48 +00:00 |
|
mode_group.f90
|
Patches from Axel Kohlmayer:
|
2004-10-26 09:32:48 +00:00 |
|
move_ions.f90
|
Added the possibility of enforcing constraints on the ionic coordination (still exeperimental).
|
2005-05-02 23:14:06 +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
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
new_ns.f90
|
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
|
2004-09-27 09:11:56 +00:00 |
|
newd.f90
|
variable "okvan" moved to module "uspp" + minor cleanup
|
2005-03-28 13:55:19 +00:00 |
|
noncol.f90
|
Introduced some experimental constraints on the magnetization.
|
2005-03-18 10:42:56 +00:00 |
|
ns_adj.f90
|
Removed references (not yet everywhere) to module basis for those variables already in module ions_base.
|
2004-06-12 13:44:18 +00:00 |
|
openfil.f90
|
Order in wavefunctions extrapolation made independent from the order in potential extrapolation.
|
2005-01-10 06:56:14 +00:00 |
|
ortho.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
orthoatwfc.f90
|
Merging of PWNC and PW. Step II. These routines have been merged.
|
2005-01-05 16:43:26 +00:00 |
|
output_tau.f90
|
Removed references (not yet everywhere) to module basis for those variables already in module ions_base.
|
2004-06-12 13:44:18 +00:00 |
|
para.f90
|
Oops, nprocp => nproc_pool ...
|
2005-01-07 13:12:53 +00:00 |
|
paw.f90
|
Patches from Axel Kohlmayer:
|
2004-10-26 09:32:48 +00:00 |
|
potinit.f90
|
oops, parallel case forgotten
|
2005-05-27 12:56:18 +00:00 |
|
print_clock_pw.f90
|
Call to subroutine tweights was not updated after recent changes.
|
2005-05-24 17:17:27 +00:00 |
|
psymrho.f90
|
Some non-declared variables explicitly declared.
|
2004-11-16 12:59:18 +00:00 |
|
psymrho_mag.f90
|
Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
|
punch.f90
|
- do not set to zero the negative part of the charge density
|
2005-05-27 12:52:50 +00:00 |
|
pw_gemm.f90
|
ZGEMM and DGEMM replaced by ZGEMV and DGEMV in the case of matrix vector multiplication.
|
2005-04-08 15:22:02 +00:00 |
|
pwcom.f90
|
Removed duplicated call to v_of_rho with charge mixing
|
2005-05-23 12:40:25 +00:00 |
|
pwscf.f90
|
Experimental version with some (incomplete and probably wrong) exact
|
2005-05-19 12:25:25 +00:00 |
|
qvan2.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
rcgdiagg.f90
|
cinitcgg_nc removed. Fixed a couple of bugs in the cg diagonalisation.
|
2005-04-15 16:17:35 +00:00 |
|
rdiaghg.f90
|
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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read_conf_from_file.f90
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Removed references (not yet everywhere) to module basis for those variables already in module ions_base.
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2004-06-12 13:44:18 +00:00 |
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read_file.f90
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Again on the old parallel variables.
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2004-11-04 13:35:00 +00:00 |
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read_ncpp.f90
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Part of the variables for ultrasoft pseudopotentials have been moved to a
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2004-05-26 11:04:07 +00:00 |
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read_pseudo.f90
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Added copyright notice where missing (please check)
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2005-03-21 14:01:19 +00:00 |
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readin.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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readnewvan.f90
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Fixed an array out of bounds spotted by N.Bonini.
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2005-03-09 09:44:23 +00:00 |
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readvan.f90
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More USPP_related variables moved to Modules/uspp.f90
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2004-05-31 17:55:33 +00:00 |
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real_diis_module.f90
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Fixed the problem spotted by Jose C. Conesa (PW forum).
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2004-10-01 15:55:25 +00:00 |
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regterg.f90
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lrot must be logical [Gerardo]
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2005-03-31 11:07:34 +00:00 |
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remove_atomic_rho.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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report_mag.f90
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more end --> end subroutine [Gerardo]
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2005-05-12 15:19:08 +00:00 |
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reset_k_points.f90
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PW, Gamma and NEB are now unified.
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2003-12-10 14:57:07 +00:00 |
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restart.f90
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variable "okvan" moved to module "uspp" + minor cleanup
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2005-03-28 13:55:19 +00:00 |
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restart_from_file.f90
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the new punch routine, which writes on the .save file (instead of .pun),
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2004-05-07 17:21:24 +00:00 |
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restart_in_electrons.f90
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io_base : added read and write of jchi and jjj (ADC)
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2004-06-14 15:22:24 +00:00 |
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restart_in_ions.f90
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V_of_rho and v_of_rho_nc merged.
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2005-03-29 09:05:42 +00:00 |
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rgen.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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rho2zeta.f90
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Mixing scheme modified in order to conserve the total charge.
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2004-12-21 15:28:01 +00:00 |
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rinitcgg.f90
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BLAS level 1 replaced by BLAS level 2.
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2005-04-15 16:19:44 +00:00 |
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rotate_wfc.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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rotate_wfc_gamma.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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rotate_wfc_nc.f90
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Merging of PWNC and PW. pw.x should now work for collinear,
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2005-01-05 16:26:09 +00:00 |
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ruotaijk.f90
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Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
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s_1psi.f90
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ZGEMM and DGEMM replaced by ZGEMV and DGEMV in the case of matrix vector multiplication.
|
2005-04-08 15:22:02 +00:00 |
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s_axis_to_ca.f90
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Cleanup: integer conversion to real performed with "dble" everywhere
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2004-04-03 13:24:17 +00:00 |
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s_gemm.f90
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Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
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s_psi.f90
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ZGEMM and DGEMM replaced by ZGEMV and DGEMV in the case of matrix vector multiplication.
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2005-04-08 15:22:02 +00:00 |
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s_psi_nc.f90
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variable "okvan" moved to module "uspp" + minor cleanup
|
2005-03-28 13:55:19 +00:00 |
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save_in_cbands.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
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save_in_electrons.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
save_in_ions.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
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scala_cdiag.f90
|
Some non-declared variables explicitly declared.
|
2004-11-16 12:59:18 +00:00 |
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scala_cdiaghg.f90
|
Some non-declared variables explicitly declared.
|
2004-11-16 12:59:18 +00:00 |
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scala_utils.f90
|
22 apr 2003 All setv statements in PW repalaced by f90 constructs.
|
2003-04-22 16:03:45 +00:00 |
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scale_h.f90
|
Very serious bug in variable-cell dynamics and optimization:
|
2004-12-17 15:43:57 +00:00 |
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scopy_t3e.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
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seqopn.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
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set_fft_dim.f90
|
References to brilz replaced everywhere by cell_base.
|
2004-04-02 10:30:15 +00:00 |
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set_hubbard_l.f90
|
Fixed a bug in LDA+U (ns was not always initialized in the correct way). Some cleanup.
|
2004-12-09 07:20:57 +00:00 |
|
set_kplusb.f90
|
Added copyright notice where missing (please check)
|
2005-03-21 14:01:19 +00:00 |
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set_kplusq.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
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set_kup_and_kdw.f90
|
Merged noncolinear and colinear symmetries (routines sgama, irrek).
|
2004-05-21 16:19:20 +00:00 |
|
set_rhoc.f90
|
print integral of negative charge density, rather than number of points
|
2005-03-04 17:49:28 +00:00 |
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set_vrs.f90
|
more noncolinear merge
|
2004-05-13 20:50:14 +00:00 |
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setlocal.f90
|
Bug fix: plot_num=12 was not working.
|
2005-03-30 15:44:17 +00:00 |
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setqf.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
setup.f90
|
Call to subroutine tweights was not updated after recent changes.
|
2005-05-24 17:17:27 +00:00 |
|
setupkpt.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
sgam_at.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
sgam_at_mag.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
sgam_ph.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
sgama.f90
|
iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used
|
2004-12-10 15:20:46 +00:00 |
|
show_memory.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
smallg_q.f90
|
iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used
|
2004-12-10 15:20:46 +00:00 |
|
sph_ind.f90
|
more end --> end function [Gerardo]
|
2005-05-17 17:07:57 +00:00 |
|
spinor.f90
|
more end --> end function [Gerardo]
|
2005-05-17 17:07:57 +00:00 |
|
startup.f90
|
Fixed a bug in the way wg_set variable was initialised (problem affecting parallel NEB calculations).
|
2005-03-09 17:54:38 +00:00 |
|
stop_pw.f90
|
Deallocation of constraints arrays made independent from clean_pw to reduce modules dependencies.
|
2005-04-29 01:12:08 +00:00 |
|
stres_cc.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
stres_ewa.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
stres_gradcorr.f90
|
added Blyp+(nspin=2) case in the stress calculation.
|
2005-04-08 14:51:37 +00:00 |
|
stres_har.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
stres_hub.f90
|
Again on the old parallel variables.
|
2004-11-04 13:35:00 +00:00 |
|
stres_knl.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
stres_loc.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
stres_us.f90
|
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
|
2004-09-27 09:11:56 +00:00 |
|
stress.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
struct_fact.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
sum_band.f90
|
Call to subroutine tweights was not updated after recent changes.
|
2005-05-24 17:17:27 +00:00 |
|
sumkg.f90
|
new PW feature:
|
2005-03-17 14:47:46 +00:00 |
|
sumkt.f90
|
Call to subroutine tweights was not updated after recent changes.
|
2005-05-24 17:17:27 +00:00 |
|
summary.f90
|
The new subroutine flush_unit() is used everywhere. C.S.
|
2005-05-25 02:58:35 +00:00 |
|
swap.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
symrho.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
symrho_mag.f90
|
more end --> end subroutine [Gerardo]
|
2005-05-12 15:19:08 +00:00 |
|
symscalar.f90
|
07 Oct 2004 - a new utility virtual.x has been added to upftools
|
2004-10-07 13:31:54 +00:00 |
|
symtns.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
symvect.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
symz.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
tabd.f90
|
Hubbard forces where wrong for nspin.eq.1 (SdG)
|
2004-12-01 09:30:19 +00:00 |
|
trntns.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
trnvecc.f90
|
Patches from Axel Kohlmayer:
|
2004-10-26 09:32:48 +00:00 |
|
trnvect.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
tweights.f90
|
Call to subroutine tweights was not updated after recent changes.
|
2005-05-24 17:17:27 +00:00 |
|
update_pot.f90
|
Call to subroutine tweights was not updated after recent changes.
|
2005-05-24 17:17:27 +00:00 |
|
updathes.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
upf_to_internal.f90
|
Very serious bug: there was no check that the number of grid points
|
2005-03-21 12:08:16 +00:00 |
|
usnldiag.f90
|
Removed references (not yet everywhere) to module basis for those variables already in module ions_base.
|
2004-06-12 13:44:18 +00:00 |
|
usnldiag_nc.f90
|
Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
|
v_of_rho.f90
|
Experimental version with some (incomplete and probably wrong) exact
|
2005-05-19 12:25:25 +00:00 |
|
vcsmd.f90
|
ttol => tolp
|
2005-01-21 15:06:22 +00:00 |
|
vcsubs.f90
|
- force starting charge to be nonnegative
|
2005-04-13 15:06:22 +00:00 |
|
vhpsi.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
vhpsi_nc.f90
|
Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
|
vloc_of_g.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
vloc_psi.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
vpack.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
w0gauss.f90
|
Cleanup: integer conversion to real performed with "dble" everywhere
|
2004-04-03 13:24:17 +00:00 |
|
w1gauss.f90
|
Cleanup: integer conversion to real performed with "dble" everywhere
|
2004-04-03 13:24:17 +00:00 |
|
wfcinit.f90
|
cinitcgg_nc removed. Fixed a couple of bugs in the cg diagonalisation.
|
2005-04-15 16:17:35 +00:00 |
|
wgauss.f90
|
Cleanup: integer conversion to real performed with "dble" everywhere
|
2004-04-03 13:24:17 +00:00 |
|
write_config_to_file.f90
|
the new punch routine, which writes on the .save file (instead of .pun),
|
2004-05-07 17:21:24 +00:00 |
|
write_ns.f90
|
Removed references (not yet everywhere) to module basis for those variables already in module ions_base.
|
2004-06-12 13:44:18 +00:00 |
|
wsweight.f90
|
Added copyright notice where missing (please check)
|
2005-03-21 14:01:19 +00:00 |
941a82bccc