qe-gipaw
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Changes since v.7.0
Changes needed to compile qe-gipaw with current QE development version:
- FFTXlib => FFTXlib/src
- gen_us_dj and gen_us_dy in module uspp_init
diff -wibr a/qe-gipaw-7.0/makedeps.sh.in b/qe-gipaw-7.0/makedeps.sh.in
8c8
< DEPENDS="${QE_SOURCE}/include ${QE_SOURCE}/FFTXlib/src
---
> DEPENDS="${QE_SOURCE}/include ${QE_SOURCE}/iotk/src
10c10
< ${QE_SOURCE}/UtilXlib
---
> ${QE_SOURCE}/FFTXlib ${QE_SOURCE}/UtilXlib
diff -wibr a/qe-gipaw-7.0/src/epr_routines.f90 b/qe-gipaw-7.0/src/epr_routines.f90
292c292
< USE uspp_init, ONLY : init_us_2, gen_us_dj, gen_us_dy
---
> USE uspp_init, ONLY : init_us_2
diff -wibr a/qe-gipaw-7.0/src/Makefile.in b/qe-gipaw-7.0/src/Makefile.in
11c11
< $(MOD_FLAG)$(QE_SOURCE)/FFTXlib/src \
---
> $(MOD_FLAG)$(QE_SOURCE)/FFTXlib \
diff -wibr a/qe-gipaw-7.0/src/nmr_routines.f90 b/qe-gipaw-7.0/src/nmr_routines.f90
240c240
< USE uspp_init, ONLY : init_us_2, gen_us_dj, gen_us_dy
---
> USE uspp_init, ONLY : init_us_2
Grazie 1000!
New change needed after https://gitlab.com/QEF/q-e/-/merge_requests/1702 (spline removal in QE):
- removal of case
if(spline_ps)
ininit_us 2_no_phase.f90
NOTA BENE: it seems to me that init_us 2_no_phase
== init_us 2
with k=0. If so,it would be a good idea to remove it.
EDIT: well, no ... but it could be merged anyway by introducing an optional variable no_phase
or something like that in init_us_2
(it is in a module now)