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dceresoli / qe-gipaw

QE-GIPAW for Quantum-Espresso (official repository)
GNU General Public License v2.0
30 stars 11 forks source link

Changes since v.7.0 #8

Open giannozz opened 2 years ago

giannozz commented 2 years ago

Changes needed to compile qe-gipaw with current QE development version: 1) FFTXlib => FFTXlib/src 2) 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
dceresoli commented 2 years ago

Grazie 1000!

giannozz commented 2 years ago

New change needed after https://gitlab.com/QEF/q-e/-/merge_requests/1702 (spline removal in QE):

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)