CMPLX is explicitly typed, blas/lapack are lowercase (consistently with
the convention: FORTRAN COMMANDS = uppercase, all the rest lowercase)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5789 c92efa57-630b-4861-b058-cf58834340f0
Please do not re-introduce old-style syntax. A uniform syntax allows
if the need arises to change the precision in less than no time.
Courtesy of Pascal Thibeaudeau. Modules/ directory only.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3964 c92efa57-630b-4861-b058-cf58834340f0
The idea is that module funct contains data defining the DFT functional in use
and a number of functions and subroutines to manage them.
Data are PRIVATE and are (shuold be) accessed and set only by function calls.
Basic drivers to compute XC quantities are also included.
It should be the main place where definitions for and calculation of xc
functionals are centralized.
In CPV printout [A.U.] replaced by [HARTREE A.U.] in many places.
stefano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2411 c92efa57-630b-4861-b058-cf58834340f0
conversion to real => DBLE
(including real part of a complex number)
conversion to complex => CMPLX
complex conjugate => CONJG
imaginary part => AIMAG
All functions are uppercase.
CMPLX is preprocessed by f_defs.h and performs an explicit cast:
#define CMPLX(a,b) cmplx(a,b,kind=DP)
This implies that 1) f_defs.h must be included whenever a CMPLX is present,
2) CMPLX should stay in a single line, 3) DP must be defined.
All occurrences of real, float, dreal, dfloat, dconjg, dimag, dcmplx
removed - please do not reintroduce any of them.
Tested only with ifc7 and g95 - beware unintended side effects
Maybe not the best solution (explicit casts everywhere would be better)
but it can be easily changed with a script if the need arises.
The following code might be used to test for possible trouble:
program test_intrinsic
implicit none
integer, parameter :: dp = selected_real_kind(14,200)
real (kind=dp) :: a = 0.123456789012345_dp
real (kind=dp) :: b = 0.987654321098765_dp
complex (kind=dp) :: c = ( 0.123456789012345_dp, 0.987654321098765_dp)
print *, ' A = ', a
print *, ' DBLE(A)= ', DBLE(a)
print *, ' C = ', c
print *, 'CONJG(C)= ', CONJG(c)
print *, 'DBLE(c),AIMAG(C) = ', DBLE(c), AIMAG(c)
print *, 'CMPLX(A,B,kind=dp)= ', CMPLX( a, b, kind=dp)
end program test_intrinsic
Note that CMPLX and REAL without a cast yield single precision numbers on
ifc7 and g95 !!!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2133 c92efa57-630b-4861-b058-cf58834340f0
dion, beta, bec everyware.
- subroutines formfn, compute_beta, nlsm1, nlsm2, ecc ... now are common
between FPMD and CPV, a lot of clean ups!
- Changes in stdout: relevant physical quantities ( positions velocities an cell )
are now printed with the seme format of the corresponding input card,
like in PW, as was suggested by SdG.
- exemple23 updated to reflect the new input namelist "wannier"
- Subroutine init_run now is used in FPMD too.
- WARNING in the stress computed with CP, for a pseudo with core-corrections,
a contribution is missing! Not yet fixed, I need to talk with PG for the
box staff.
- WARNING the examples reference are not updated, I'm on the IBM sp, and
I prefer to update them from a linux machine.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2110 c92efa57-630b-4861-b058-cf58834340f0
giannozz