Since it is used and initialised only by pw.x, setting it to zero prevents
potential problems with all other codes.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2461 c92efa57-630b-4861-b058-cf58834340f0
support in pw.
in call ro routines ccgdiagg cegterg cinitcgg
added ik (integer) k-point considerd
h_epsi_her calculates V_el|Psi>
c_phase_field.f90 calculates berry phase
during a scf calculation
P.U.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2098 c92efa57-630b-4861-b058-cf58834340f0
(first step towards storing rho(G) instead of rho(r) as it is now
Still incomplete but everything should work with no side effects)
Mixing for colinear and noncolinear version merged - the latter only
for 'plain' mixing. Case ngm0 != ngm not yet ready.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1926 c92efa57-630b-4861-b058-cf58834340f0
nelup and neldw variables can be read from input and used to set up
the occupations of spin up and spin down electrons separately.
It can be used with both metallic and fixed occupations.
In the former case two Fermi energies are defined, in the latter
nelup and neldw must be both integer.
In all cases nelec must also be explicitely defined and
nelup + neldw = nelec must hold.
Not fully tested, please report problems and complaints to SdG
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1717 c92efa57-630b-4861-b058-cf58834340f0
in one step with pw.
A new calculation is possible called 'dispersion'
in the phonon card new input parameters are:
nq1, nq2, nq3 : number of q points in the direction
tr2_ph : threshold for the phonon calculation (see also INPUT_PH)
Therefore tr2_ph has been moved from phcom.f90 to Module disp in pwcom.f90
UP TO NOW ONLY THE Q POINTS FOR THE DYN. MATRICES ARE CALCULATED AND PRINTED.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@944 c92efa57-630b-4861-b058-cf58834340f0
Note that lqx => lmaxq for consistency with other names
(those ending in x are static dimensioning)
Beware unexpected side effects (PG)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@933 c92efa57-630b-4861-b058-cf58834340f0
new module uspp_param, shared between PW and CP (in file Modules/uspp.f90)
The flag newpseudo is no longer used to decide whether states with oc=0 are
bound or not: for those states, and only for the old RRKJ format, oc is set
to a negative value, and this signals that they are not bound. Not elegant
but simpler than it used to be. The converter to UPF format did not include
those states anyway. Beware unexpected side effects!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@914 c92efa57-630b-4861-b058-cf58834340f0
A new calculation called 'raman' is now available.
For each k point additional points at k+b will be generated and a nscf
calculation will be performed.
The b vectors are small vectors either in cartesian coordinates or along the
direction along to the nearest neighbours.
A new input card named raman is introduced.
New variables:
b_length: the length of the b vectors
lcart: if .true. cartesian direction (default)
if .false. in direction to the nearest neighbours
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@911 c92efa57-630b-4861-b058-cf58834340f0
PW: nqfm => nqfx, some us variables and aainit moved to Modules/uspp.f90 (new)
CP: lx, lqx => lqmax, lix => lmaxx+1, variables moved, aainit not yet merged
invmat moved to flib/ and merged with invmat3 of CP/FPMD,
rndm and ylmr2 moved to flib/ in rranf.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@793 c92efa57-630b-4861-b058-cf58834340f0
The +U part of the functional can be built using
for the projection on localized orbitals some simple
Wannier functions generated by the post-processing
code poormanwannier.f90 (pmw.x) from the LDA band
structure. (SdG)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@764 c92efa57-630b-4861-b058-cf58834340f0
- basic cell and ionic variables moved frpm pwcom to
cell_base and ions_base .
cell_base modules and ions_base modules should be initialized
through the use of cell_base_init and ions_base_init, this after
having read the namelists and the cards .
IN THE FUTURE NONE OF THE VARIABLES IN THE BASIC MODULES SHOULD
BE SET IN THE MAIN CODES, BUT THROUGH A CALL TO SOME INIT
FUNCTIONS CONTAINED IN THE BASIC MODULE ITSELF.
THE IDEA IS THAT THE BASIC VARIABLES SHOULD BE USED AS
READ-ONLY. UNFORTUNATELY IN F90 THERE IS NO POSSIBILITY
TO SET A READ ONLY ATTRIBUTE.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@702 c92efa57-630b-4861-b058-cf58834340f0
sbraccia