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SternheimerGW not compiling with QE 6.5 #5
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ftau is no longer a global variable. It must be replaced by ft(1)*nr1, ft(2)*nr2, ft(3)*nr3. |
changed ftau in source file but this is leading to another error USE symm_base, ONLY : nsym, s, time_reversal, ft(1)*nr1, ft(2)*nr2, ft(3)*nr3, invs, & invsymq = ALL ( s(:,:,nsymq/2+1) == -s(:,:,1) ) INTEGER :: gmapsym(num_g_corr,nsym) CALL gmap_sym(num_g_corr, nsym, s, ft(1)*nr1, ft(2)*nr2, ft(3)*nr3, gmapsym, eigv, invs) CALL gmap_sym(num_g_corr, nsym, s, ft(1)*nr1, ft(2)*nr2, ft(3)*nr3, gmapsym, eigv, invs) CALL gmap_sym(num_g_corr, nsym, s, ft(1)*nr1, ft(2)*nr2, ft(3)*nr3, gmapsym, eigv, invs) call smallg_q (xq, 1, at, nsym, s, sym, minus_q) IF ( .not. time_reversal ) minus_q = .false.
Error: Function ‘invs’ at (1) has no IMPLICIT type |
SternheimerGW is currently not ported to QE 6.5. You can use it with QE 6.3
or ask Feliciano Giustino whether someone already took over maintaining the
code.
…On Sat, 22 Feb 2020, 07:29 janardhanhl, ***@***.***> wrote:
changed ftau in source file but this is leading to another error
USE symm_base, ONLY : nsym, s, time_reversal, ft(1)*nr1, ft(2)*nr2,
ft(3)*nr3, invs, &
1
Error: Syntax error in USE statement at (1)
unfold_w.f90:72:20:
invsymq = ALL ( s(:,:,nsymq/2+1) == -s(:,:,1) )
1
Error: Syntax error in argument list at (1)
unfold_w.f90:51:39:
INTEGER :: gmapsym(num_g_corr,nsym)
1
Error: Symbol ‘nsym’ at (1) has no IMPLICIT type
unfold_w.f90:79:46:
CALL gmap_sym(num_g_corr, nsym, s, ft(1)*nr1, ft(2)*nr2, ft(3)*nr3,
gmapsym, eigv, invs)
1
Error: Symbol ‘nr1’ at (1) has no IMPLICIT type
unfold_w.f90:79:57:
CALL gmap_sym(num_g_corr, nsym, s, ft(1)*nr1, ft(2)*nr2, ft(3)*nr3,
gmapsym, eigv, invs)
1
Error: Symbol ‘nr2’ at (1) has no IMPLICIT type
unfold_w.f90:79:68:
CALL gmap_sym(num_g_corr, nsym, s, ft(1)*nr1, ft(2)*nr2, ft(3)*nr3,
gmapsym, eigv, invs)
1
Error: Symbol ‘nr3’ at (1) has no IMPLICIT type
unfold_w.f90:63:35:
call smallg_q (xq, 1, at, nsym, s, sym, minus_q)
1
Error: Symbol ‘s’ at (1) has no IMPLICIT type
unfold_w.f90:64:26:
IF ( .not. time_reversal ) minus_q = .false.
1
Error: Symbol ‘time_reversal’ at (1) has no IMPLICIT type
unfold_w.f90:125:45:
scrcoul_out(ig, gmapsym(igp, invs(sym_ig(ig))), iwim) = scrcoul_tmp(igp, iwim)*phase
1
Error: Function ‘invs’ at (1) has no IMPLICIT type
/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/../make.inc:16: recipe for
target 'unfold_w.o' failed
make[5]: *** [unfold_w.o] Error 1
make[5]: Leaving directory
'/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/algo/symmetry/src'
Makefile:24: recipe for target 'all' failed
make[4]: *** [all] Error 2
make[4]: Leaving directory
'/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/algo/symmetry'
Makefile:38: recipe for target 'module' failed
make[3]: *** [module] Error 1
make[3]: Leaving directory
'/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/algo'
Makefile:24: recipe for target 'all' failed
make[2]: *** [all] Error 2
make[2]: Leaving directory '/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3'
plugins_makefile:277: recipe for target 'SternheimerGW' failed
make[1]: *** [SternheimerGW] Error 2
make[1]: Leaving directory '/home/catalyst/qe-6.5/install'
Makefile:270: recipe for target 'SternheimerGW' failed
make: *** [SternheimerGW] Error 1
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Another doubt is if I take the executables of SternheimerGW-0.15_QE6.3 compiled from 6.3, |
I have not tested that. It depends if the output of QE is still consistent.
…On Sat, 22 Feb 2020, 07:38 janardhanhl, ***@***.***> wrote:
Another doubt is if I take the executables of SternheimerGW-0.15_QE6.3
compiled from 6.3,
Is code is compatible with the output from QE 6.5?
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Thank you @giannozz and @martin-schlipf |
The output of QE has changed very little since v.6.3 but data files have changed a lot. |
Note however that as long as generic QE code "read_file" is used to read QE files and to store data into modules, the difference in file format should be invisible |
With this patch, it compiles. Not sure it works. though |
Dear Dr. giannozz, how to use this qe6.5.txt patch to install it mannually with QE6.5 under the python3 environment? Thank you so much. |
"patch -p1 < qe6.5.txt" should work. If it doesn't, look inside the patch, it's self-explanatory. Note however that if you have difficulties with such a simple problem, it is unlikely that you will manage to install and run a complex code. By the way, python3 has no relation whatsoever with the patch and with the compilation of a fortran code. |
Thank you giannozz. This patch works. However, an error appear as I follow the eaxmples such as example03_BN, the error information is that, how to solve this issue, thank you again.
/// ##### \\ # # # # #
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
When changing the pbs script to "mpiexec.hydra gw.x -npool 8 < gw.in >& gw.out", the new error is that, ..................... .................
Fatal error in PMPI_Comm_size: Invalid communicator, error stack: |
I used the Intelmpi/2018_update1 to install and run the code |
SternheimerGW not compiling with QE 6.5 exit with errors.
Error is mentioned as follows
Error: Symbol ‘ftau’ referenced at (1) not found in module ‘symm_base’
unfold_w.f90:79:41:
CALL gmap_sym(num_g_corr, nsym, s, ftau, gmapsym, eigv, invs)
1
Error: Symbol ‘ftau’ at (1) has no IMPLICIT type
/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/../make.inc:16: recipe for target 'unfold_w.o' failed
make[3]: *** [unfold_w.o] Error 1
make[3]: Leaving directory '/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/algo/symmetry/src'
Makefile:24: recipe for target 'all' failed
make[2]: *** [all] Error 2
make[2]: Leaving directory '/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/algo/symmetry'
Makefile:38: recipe for target 'module' failed
make[1]: *** [module] Error 1
make[1]: Leaving directory '/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/algo'
Makefile:24: recipe for target 'all' failed
make: *** [all] Error 2
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