mirror of https://gitlab.com/QEF/q-e.git
460 lines
22 KiB
Plaintext
460 lines
22 KiB
Plaintext
---------------------------------------------------------------------------
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NO LONGER UPDATED - Please use the "cvs2cl.pl" script in the root
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directory of the distribution to produce a detailed ChangeLog
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---------------------------------------------------------------------------
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08 Feb 2005 Added to the atomic code the generation of Projector Augmented
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Wave setups. Experimental. (GF)
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13 Dec 2004 sph_bes.f90 in flib was incorrect for some high value of l (SdG)
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1 Dec 2004 Hubbard forces were wrong in the case npsin.eq.1 (SdG)
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Added new example (contributed by Yosuke Kanai) on using cp.x
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with the string method (SMD) to find minimum energy path (MEP).
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[Gerardo]
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Added "cvs2cl.pl" script as suggested by Axel to produce
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a detailed ChangeLog from CVS commit message (PG)
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29 Nov 2004 Documentation updated (PG)
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26 Nov 2004 Cleanup of the pwscf molecular dynamics stuff. Velocity
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rescaling fully implemented.
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Documentation updated. Unused variables and routines removed.
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(CS)
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- more CP/FPMD merging
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- CP/FPMD specific modules moved back from Modules to CPV
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(CC)
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25 Nov 2004 workaround for configure problem with systems where you
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can't run interactively [Gerardo]
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All files in FPMD/ moved to CPV/ (CC)
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Documentation updated (PG)
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24 Nov 2004 - complete experimental common CP/FPMD XML-like restart .
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CP and FPMD are now linked to a common XML-like
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restart subroutine (see Module/cp_restart.f90 )
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- sph_bes.f90 fix for parallel compilation
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- CPV/input.f90 workaround for xlf internal compiler error
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- imported iotk version 3.1
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- pw_export updated
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(CC)
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Fixed a bug in the way the bessel functions were called.
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Now example10 works again. (C.S.)
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Fixed a bug in the convergence check (highlighted by Nicola
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Bonini). (C.S.)
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iotk_config.h: Added definitions for lahey compiler. (C.S.)
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Installation mecanism: added F90FLAGS_NOOPT flag [Gerardo]
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23 Nov 2004 ion_radius input parameter now specify the real space spread
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of the pseudocharge gaussian in both cp and fpmd code (CC)
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23 Nov 2004 Incorrect call to v_of_rho in pw2casino
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Check on occupancy in lsda calculations re-introduced
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Documentation updated (PG)
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22 Nov 2004 use "sort -d" to obtain machine-independent results,
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update dependencies [Gerardo]
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Minor compilation and format problems with g95 (PG)
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19 Nov 2004 punch_plot can now write the charge density of each state
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in the noncollinear case (ADC)
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XML like restart for CP/FPMD: Modules/cp_restart.f90 (CC)
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PW/input.f90 cleanup, fixed vc-md bug (PC)
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Routines moved to flib no longer in Makefiles
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Minor problems in parallel compilation (PG)
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18 Nov 2004 Reduction in memory requirements for phonon calculation
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with uspp (routine dvanqq) - courtesy of N. Mounet
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Memory leak in Raman code fixed (PG).
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17 Nov 2004 Cleanup and merge of spherical bessel function routines (C.S.)
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added script to compute dependencies of a subroutine [Gerardo]
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16 Nov 2004 Some non-declared variables explicitly declared (C.S.)
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15 Nov 2004 punch_plot can now write the charge density, the total potential
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and V_bare+V_H also in the noncollinear case. (ADC)
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Small update of the documentation in example02. (ADC)
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14 Nov 2004 - more FPMD/CP merging
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- new module for merged FPMD/CP restart subroutines
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- starting work on XML restart/punchx (cp_restart.f90)
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5 Nov 2004 Fixed a bug in the way tetrahedra variables were read/written
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on the restart file: since tetra is not alway allocated, the
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read_restart_tetra() and write_restart_tetra() can be called
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with all the arguments IF AND ONLY IF ltetra is true. otherwise
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read_restart_tetra() and write_restart_tetra() must be called
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with only the I/O unit. For further comments on this see the
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documentation contained in Modules/io_base.f90 (C.S.)
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4 Nov 2004 Old parallel variables (such as me mypool) removed everywhere
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Missing GPL headers added to Raman (CS)
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nspin imported twice in force_hub.f90 (Axel)
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Makefiles use now $(MAKE) and $(MFLAGS) as proposed
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by Axel - should allow for the use of GNU make in
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system having broken makefile - please test (PG)
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added autoconf check for make [Gerardo]
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3 Nov 2004 path optimization:
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1) cleanup of the output format (more informative)
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2) some cleanup of internal routines
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3) added a couple of input variables and changed the default value
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of ds from 1.5 to 1.0.
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BFGS optimization:
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1) implemented a mixed BFGS + Murtag-Sargent update of the inverse
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hessian which is generally faster than the pure BFGS
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2) trust_radius_max increased to 0.8 bohr
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3) some cleanup of internal routines
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(CS)
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Old parallel variables (such as me mypool) removed from
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PH and PP (CS)
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vc-relax was not working: variables lmd and ldamped
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not set (PC)
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1 Nov 2004 more CP/FPMD merging, cleanup (CC)
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Calculation of LDA+U contribution to forces modified:
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should be faster (SdG)
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Example 22 uses the same pseudo generated in
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atomic/gen-pseudo (ADC)
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Makefile and ChangeLog cleanup (PG)
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Electron-phonon coefficient calculation should
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work also after a restart - to be tested (PG)
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30 Oct 2004 - pwcond can now deal with spinor wavefunctions and with
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fully relativistic PPs with spin-orbit. Initial
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implementation (still quite experimental). (ADC)
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Added an example to calculate the complex band structure
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of Pt with spin-orbit. (ADC)
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Several improvements to the pwcond code. Now much faster. (ADC)
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26 Oct 2004 Patches from Axel Kohlmayer:
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- iotk_scan in iotk_module had a mixed up 'intent' statement.
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- sun ultra fire 3 compiler warnings
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- cleanup in filename lenght (brought to 256)
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- cleanup in include files
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Added lapack_atlas for Mac/OS (Pascal Thibadeau)
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25 Oct 2004 removed call to check()
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workarounds for g95 bug [Gerardo]
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Print correct CPU time for runs of more than 100h (PG)
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Wrong routine (elphon instead of elphel) called in
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solve_linter: electron-phonon calculation would not work
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if called directly after a phonon calculation (PG)
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19 Oct 2004 Minor format changes: examples updated (GB)
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15 Oct 2004 - small cleanup in FPMD
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- added XML-like library module (iotk_module version 2.4)
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written by Giovanni Bussi
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- added pw_export PP utility to convert restart/punch file
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to portable XML format, still experimental, to compile it:
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make export (for the time being is not included among the
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"all", make all does not compile it)
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- memory usage optimized when using SIC
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- bug fix in SIC calculation
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(CC)
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14 Oct 2004 - ncpp2upf.f90 and cpmd2upf.f90: patch from Axel applied
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- newd.f90 in the PWNC moved to PW. The merging was already done.
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(AdC)
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- work on FPMD for the merging with CP ( grid dimension )
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- bug fix ( ion randomization )
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- SIC updated (CC)
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13 Oct 2004 - small manual fixes (AdC)
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- small output changes (CS)
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- Several improvements of the string dynamics.
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Added a use_multistep input variable that allows fourier
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modes to be gradually included.
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Added a langevin opt_scheme in which the string performs
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a langevin dynamics in the path space.
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In the langevin scheme a canonical sampling of the initial
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and final configurations can also be done "on the fly"
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setting first_last_opt=.TRUE. (C.S.)
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- Fixed some small bugs in the reset history procedure (C.S.)
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11 Oct 2004 bug fix for projected-DOS calculation in lda+U case (SF)
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BUG FIXED in NON COLLINEAR case: in non collinear case the
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inversion symmetry is not always present because of the
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presence of magnetic field in the Hamiltonian. So in case
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of nosym the generation of points in -K (recipr. space)
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must not be excluded (AMC)
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10 Oct 2004 - Add an extra input variable rc for PAW calculation (in efg.x)
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to be able to specify the radius of the augmentation region for
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atom type i and orbital momentum l rc(i,l)
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Add the variable atomwfc%label%rc and label%nrc to store the
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radius and the indice of this radius in r() array
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Correct a Bug when an atom has no non-local part in init_paw_1
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that I forgot to submit (MP)
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07 Oct 2004 - a new utility virtual.x has been added to upftools
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that can combine two pseudopotentials in UPF format to
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produce a third one (in the same format) for the virtual
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atom Vvirt = x * V1 + (1-x) V2 . For the time being it
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has only limited functionality as the two pseudos need
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to be defined on the same radial grid. (SdG)
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- a new utility initial_state.x has been added to PP that
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can computed the core level shift in the initial state
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approximation... in practice the first order derivative of
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the total energy with respect to DeltaV=V(excited)-V(GS).
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It is the analogue (via Janak theorem) of the core eigenvalue
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in the pseudopotential framework where the core electrons
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do not exist.
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In the present status it require both V(excited) and V(GS)
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to be defined in the preceeding SCF calculation. (SdG)
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06 Oct 2004 confuigure: revert default to dynamic linking [Gerardo]
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28 Sep 2004 release.sh script updated: Raman/ added (PG)
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SUN compilation problem in mp.f90 (PG)
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More cleanup of parallel variables and pwcom/phcom references.
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(C.S.)
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27 Sep 2004 Documentation updated (PG)
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27 Sep 2004 XLF workarounds no longer needed (the bug in the compiler has
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been fixed).
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Added a serial fft driver for FFTW needed by parallel PWCOND.
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(C.S.)
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27 Sep 2004 Atoms are refolded using PBC in "cubefile" format.
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Several minor problems emerged with multiple compilations:
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- CPV/compute_scf.f90 / FPMD/compute_scf.f90:
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tcpu was used but not initialized in compute_scf().
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- CPV/wf.f90:
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need to include 'f_defs.h' to get MPI_REAL8
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- Modules/wave_base.f90:
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include "f_defs.h" instead of "../include/f_defs.h" to be
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consistent with other files (and allow out-of-place compilation).
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- flib/transto.f90:
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include "opt_param.h" instead of "../include/opt_param.h" to be
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consistent with other files (and allow out-of-place compilation).
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- include/c_defs.h:
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set correct underscoring for alpha machines running linux
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(discriminated from regular alpha by __LINUX64).
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- configure.ac:
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fix f90 compilation rule for platforms that need explicit
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preprocessing and make it compatible to builds using VPATH.
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support for alpha-linux with compaq compiler
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(Axel Kohlmeyer)
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27 Sep 2004 Bug in Modules/cell_base.f90 (dt2 not defined) fixed
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Bug in CPV/wf.f90 (iss2 not defined) temporarily fixed
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shmem_include only used if __SHMEM macro is defined
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More mergings between CPV and FPMD (init, grids setup)
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(CC)
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27 Sep 2004 References to para module replaced (everywhere in PW ) by
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references to mp_global, pfft, pffts.
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Old parallel variables me and mypool have been replaced by
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me_pool ( = ( me - 1 ) ) and my_pool_id ( = ( mypool - 1) ),
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defined in mp_global.
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The old combination ( me == 1 .AND. mypool == 1 ) used in the I/O
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should be replaced by the logical variable ionode.
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All parallel variables (communicators included) are properly defined
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in the serial case too, so that "#ifdef __PARA" is not needed.
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(C.S.)
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Fourier String Method Dynamics improved: the number of fourier
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modes used to represent the path are gradually included (starting
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from one up to num_of_images-2), so that the overall number of scf
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loops needed to reach convergence is considerably reduced (of a
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factor of 2-3). (C.S.)
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matdyn.f90, q2r.f90 modified to work in a parallel environment
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(only the first cpu does the job). (C.S.)
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Cleanup in phonon: variable max_time replaced by max_seconds.
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Doc updated (C.S.)
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24 Sep 2004 atomic_number : patch from Axel, fixes the case of
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atomic symbols with one letter
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23 Sep 2004 "make tar" was not saving atomic_doc
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Misc. Alpha compilation errors and warning (PG)
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22 Sep 2004 chdens: changes in the calculation of the makov-payne
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correction. Now the MP term and the dipole are
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calculated using the same box and the same logic (PC)
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added case ifc7 on linux64 [Gerardo]
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-------------------------------------------------------------------
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Date: 20 Sep 2004 Version: pw-2-1
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-------------------------------------------------------------------
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20 Sep 2004 Major improvement of PWgui (TK)
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chdens can produce "cubefile" format (Gaussian)
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(contributed by Axel Kohlmeyer)
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15 Sep 2004 All examples updated (CC)
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added mpf90, mpcc for Mac, support for ifort 8.1,
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ARCH variable to configure [Gerardo]
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Setup: inequivalent k-points not generated in berry or
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band-structure calculations.(C.S.)
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Path optimizations: added the possibility to write the
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prefix.save file (logical varible write_save) relative
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to each image (needed for post-processing). (C.S.)
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Berry phase in parallel is implemented only along z.
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14 Sep 2004 Allocation of evc when starting from atomic wavefunctions
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modified so that evc contain only the real number bands and
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not all the atomic wfcs (they can be much more than the
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number of bands).
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unified setup.f90 for both collinear and noncollinear case.
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(CS)
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Pseudo-random wave functions initialization,
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independent from number of procs and architecture (CC)
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Fixes for intel compiler 7.1:
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- pstickset arguments;
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- dummy argument to an external subroutine with implicit
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dimensions ( i.e. a(:,:) ..... CALL sub( a, ... )
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replaced with a(:,:) ..... CALL sub( a(1,1), .... ) ) (CC)
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Raman with finite differences disabled (doesn't work any longer)
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Misc minor fixes (PG)
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13 Sep 2004 Merge of cell dynamics (CC):
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- same cell dynamics subroutines used in CP and FPMD
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- input pressure in GPa ( both code )
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- Output stress in GPa ( both code )
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- Output layout made more similar:
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energies, positions, forces, cell displayed in the same way
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- Zero velocities after a restart implemented in CP
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- Nose and damped dynamics for cell implemented
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in FPMD like in CP
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- CP main subroutine simplified
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Various GUI changes (TK)
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Minor output format change, examples updated (PG)
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DIIS: small bug-fix and general clean-up of the code.
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ionode substituted by meta_ionode (this because in neb and
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smd all images have an ionode, but only one image, the one
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identified by meta_ionode, can check stop). (CS)
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8 Sep 2004 configure.old, documentation for configure updated [Gerardo]
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moved install/README.install to README.install_old [Gerardo]
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7 Sep 2004 File diis_module split into three separate files, each
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containing a module with the same name.
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Fixed some severe bugs. (CS)
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Changed name par2.x to fpmd.x in examples (PG)
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configure: don't try f77 as f90, won't work anyway [Gerardo]
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6 Sep 2004 Example 9 updated (PG)
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changed name par2.x to fpmd.x, documentation updated [Gerardo]
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4 Sep 2004 PWgui updated (TK)
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3 Sep 2004 Manual update, Makefile restructuring (GB)
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Fixed a bug in constrained dynamics (CS)
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dynmat.x: more sensible names for input variables (PG)
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2 Sep 2004 Wrong format in cp fixed (PG).
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INPUT_PW updated, GUI updated to new pwscf version,
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example 17 updated, minor changes to string method dynamics (C.S.)
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Replicated code caused problems with dependencies, fixed;
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added support for efc (alias ifort); README,install updated [GB]
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Examples 12, 13, 22 updated (SF)
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Bug fix: The dipole correction was not working with a
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non-tetragonal cell. (Contributed by N. Bonini).
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1 Sep 2004 The error message is no longer written on /dev/stderr
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(on linux clusters), but only on unit *. (C.S.)
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missing ZSYRK and ZSYR2K subroutines added to the
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local copy of blas (PC)
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Small configure fix for Mac; examples, minor fix (GB)
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Makefile makes links as well - documentation updated.
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dynmat.x may calculate Raman cross sections as well (PG)
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30 Aug 2004 Some cleanup of the path code, fixed a small bug in the prefix.dat
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file. (CS)
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27 Aug 2004 Misc Alpha fixes (CS)
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Z* are written on output in a consistent way (Gernot)
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More merging between CP and FPMD:
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- initialization (both code uses the same ggen)
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- now FPMD initializes the small-boxes too (required for USPP)
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- print out
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(CC)
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26 Aug 2004 Example 16 updated, misc cleanup, dynmat updated (PG)
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Changes to use of "fildrho" in phonon, d3, Raman calculationi
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calculation of nonlinear susceptibility fixed, example 15
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updated (Gernot)
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25 Aug 2004 Fixed some errors in constrained dynamics. "Fixed atoms" and
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explicit constraints are now compatible when they do not involve
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the same atoms. Fixed a bug in the definition of the tangent
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in the Fourier string method dynamics. (CS)
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Makefiles, examples 8-11 updated. Old Raman code renamed
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"phcg.f90" in order to avoid confusion with new code (PG)
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24 Aug 2004 Fixed a bug in the way the prefix.dat file was written.
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Cleanup of debug code (C.S.)
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Examples 1-7 updated (PG)
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23 Aug 2004 Fixed several bugs in the routines for "path-optimization":
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"reset_vel" input variable was read but not used
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parallelization on images was not properly working
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cleanup in the way ATOMIC_POSITIONS card is readi.
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Minor fixes to compute_scf.f90 (C.S.)
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Minor Mac OS-X fix .
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20 Aug 2004 Manuals for PW and CP/FPMD merged [Gerardo]
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bugfix for configure on AIX [Gerardo]
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Added calculation of the Chemical shift tensor (NMR)
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Reconstruction with GIPAW method
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Totally experimental for the moment (MP)
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Example for electric-field gradient calculation (MP)
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19 Aug 2004 Manual update (PHG) . Examples: changed default path from
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$HOME/O-sesame to $HOME/espresso [Gerardo]
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efg.f90: typos corrected in the printout of various tensors
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units added to final results
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sign of off-diagonal terms corrected (MP)
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DIIS: fixed some bugs in the diis procedure.
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Davidson: minor cleanup. (CS)
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18 Aug 2004 Duplicated routines "matches", "capital" removed,
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unused case calculation='dispersion' removed (PG)
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Various missing README added, minor manual changes [Gerardo]
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18 Aug 2004 NEB code reorganization. All the routines involved in "path"
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optimization are grouped into modules starting with "path_".
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The output has been slightly restyled.
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In the pwscf code (only) has been implemented a version of the
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string method (calculation='smd') in which the path is represented
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in Fourier components and the optimization procedure is done on
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these components (still to be optimized, but working).
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BFGS: Interpolation of the "accepted" bfgs step disabled
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(not yet safe). (CS)
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17 Aug 2004 Initialization of startingpot in the "raman" case fixed
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Documentation update (PG)
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16 Aug 2004 The fix for the problem "PBE on hydrogen atom" (see commit
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10-05-2004) has been moved from gradcorr.f90 to
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lsda_functionals.f90 so that both pwscf and the atomic code
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share the same fix (CS)
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13 Aug 2004 Documentation for Raman updated (PG)
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11 Aug 2004 Manual update and cleanup (GB, PG).
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Added RANLIB=echo to old Make.* (PG)
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9 Aug 2004 Support for mac-osx added (contributed by Pascal Thibaudeau)
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Extensive documentation update and reshuffling : pwdocs
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and cpdocs merged into Doc (PG)
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9-Aug-2004 NEB restart file modified again: with the current implementation
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of quick-min pos_old and grad_old need not to be saved in the
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restart file. Logical variables for reset_vel and frozen images
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have been moved from "ENERGIES, POSITIONS AND GRADIENTS" to
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"QUICK-MIN FIELDS". Old restart files can be easily converted
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removing in the "ENERGIES, POSITIONS AND GRADIENTS" field all
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logical variables and removing all the "QUICK-MIN FIELDS".
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(CS)
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1 Aug 2004 same variable accessed from 2 different modules, some
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compilers complain, fixed (CC)
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ChangeLog for the espresso code - starting Aug. 2004
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See ChangeLog.pw and ChangeLog.cp for changes before that date
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