scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/LR_Modules
History
giannozz 23a32c1d5f Believe it or not, CMPLX(0.d0,0.d0) /= (0.d0,0.d0) : the latter is a double 
precision complex, the former is a single precision complex. Not a big deal, 
since we use only complex 0 or 1 or i for which there is no loss of precision.
Note however that CMPLX(a,0.d0) with "a" double precision real, or CMPLX(a,b)
are single-precision complex, and this can introduce loss of precision.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13314 c92efa57-630b-4861-b058-cf58834340f0
 		2017-02-17 13:11:41 +00:00
..
Makefile Optimized tetrahedra for DFPT, contributed by Mitsuaki Kawamura 2016-12-23 12:49:16 +00:00
adddvepsi_us.f90 Upgrade of the TDDFPT codes using the new logic of the global indices igk_k(1:3,ik) and ngk(ik). 2016-06-12 17:26:36 +00:00
adddvscf.f90 Upgrade of the TDDFPT codes using the new logic of the global indices igk_k(1:3,ik) and ngk(ik). 2016-06-12 17:26:36 +00:00
addusdbec.f90 Upgrade of the TDDFPT codes using the new logic of the global indices igk_k(1:3,ik) and ngk(ik). 2016-06-12 17:26:36 +00:00
addusdbec_nc.f90 Upgrade of the TDDFPT codes using the new logic of the global indices igk_k(1:3,ik) and ngk(ik). 2016-06-12 17:26:36 +00:00
apply_dpot.f90 - logical flag have_task_groups removed from FFT type. 2016-07-29 16:37:19 +00:00
cft_wave.f90 - Task groups variables moved form FFT type to a new data type 2016-07-29 14:25:22 +00:00
cg_psi.f90 cg_psi copied to LR_Modules. 2016-01-20 08:17:10 +00:00
cgsolve_all.f90 Routine computing preconditioning matrix made more general and self-contained. 2016-06-21 08:23:33 +00:00
ch_psi_all.f90 - logical flag have_task_groups removed from FFT type. 2016-07-29 16:37:19 +00:00
commutator_Hx_psi.f90 More removal of I/O of indices 2016-06-04 20:18:02 +00:00
compute_vsgga.f90 Copying the routine compute_vsgga.f90 from PHonon/PH to LR_Modules 2016-02-27 15:30:21 +00:00
dfpt_tetra_mod.f90 Some harmonization of old and new tetrahedra: 2017-01-08 14:14:38 +00:00
dgradcorr.f90 Copying the routine dgradcorr.f90 from PHonon/PH to LR_Modules. 2016-02-20 18:44:17 +00:00
dnonloccorr.f90 Believe it or not, CMPLX(0.d0,0.d0) /= (0.d0,0.d0) : the latter is a double 2017-02-17 13:11:41 +00:00
dv_of_drho.f90 Put the routine dv_of_drho in the module (called dv_of_drho_lr), because it contains an optional array drhoc (response core charge density). Without putting dv_of_drho in the module, the code was stopping (if it was compiled with the XLF compiler (on BG/Q)) when making a check "if (add_nlcc .and. .not.present(drhoc))" in the routine dv_of_drho. Thanks to Lorenzo Paulatto and Paolo Giannozzi for the discussions about how to solve this bug! 2016-05-17 13:58:51 +00:00
dv_rVV10.f90 Believe it or not, CMPLX(0.d0,0.d0) /= (0.d0,0.d0) : the latter is a double 2017-02-17 13:11:41 +00:00
dv_vdW_DF.f90 Believe it or not, CMPLX(0.d0,0.d0) /= (0.d0,0.d0) : the latter is a double 2017-02-17 13:11:41 +00:00
dynmat_sub.f90 Splitting of the program dynmat.f90. 2016-05-04 15:31:48 +00:00
h_prec.f90 Routine computing preconditioning matrix made more general and self-contained. 2016-06-21 08:23:33 +00:00
incdrhoscf.f90 - logical flag have_task_groups removed from FFT type. 2016-07-29 16:37:19 +00:00
incdrhoscf_nc.f90 - logical flag have_task_groups removed from FFT type. 2016-07-29 16:37:19 +00:00
lr_sm1_psi.f90 fdef preprocessor macro refactoring (LR_Modules) 2016-09-17 14:36:58 +00:00
lrcom.f90 Global variable "eprec" no longer useful, deleted 2016-06-21 10:50:51 +00:00
make.depend Optimized tetrahedra for DFPT, contributed by Mitsuaki Kawamura 2016-12-23 12:49:16 +00:00
newdq.f90 fdef preprocessor macro refactoring (LR_Modules) 2016-09-17 14:36:58 +00:00
orthogonalize.f90 Optimized tetrahedra for DFPT, contributed by Mitsuaki Kawamura 2016-12-23 12:49:16 +00:00
qdipol_cryst.f90 Copying the routine qdipol_cryst.f90 from PHonon/PH to LR_Modules 2016-02-28 13:09:03 +00:00
set_dbecsum_nc.f90 set_dbecsum_nc and set_int3_nc extracted from PHonon/PH/set_int12_nc.f90 and moved to LR_Modules as separated files 2016-01-22 03:00:30 +00:00
set_int3_nc.f90 set_dbecsum_nc and set_int3_nc extracted from PHonon/PH/set_int12_nc.f90 and moved to LR_Modules as separated files 2016-01-22 03:00:30 +00:00
setqmod.f90 Copying the routine setqmod.f90 from PHonon/PH to LR_Modules 2016-02-28 14:04:50 +00:00
setup_alpha_pv.f90 Optimized tetrahedra for DFPT, contributed by Mitsuaki Kawamura 2016-12-23 12:49:16 +00:00
setup_dgc.f90 Copying the routine setup_dgc.f90 from PHonon/PH to LR_Modules 2016-02-27 15:29:02 +00:00
setup_dmuxc.f90 Moved a part of the PHonon code (which computes the derivative of the XC potential) 2016-02-27 16:33:33 +00:00
setup_nbnd_occ.f90 Optimized tetrahedra for DFPT, contributed by Mitsuaki Kawamura 2016-12-23 12:49:16 +00:00
setup_nscf.f90 Cleanup of unused variables 2017-01-23 15:46:28 +00:00
smallgq.f90 moving small group of q routine to LR_Modules 2016-01-20 16:05:38 +00:00