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Coul_cut_2D_ph.f90
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New code to compute total energy and phonons in 2D materials by enforcing 2D periodic boundary conditions. Inter-layer Coulomb interaction is truncated. Vacuum space need to be larger than the layer size. Also check phonon example17 and input documentation.
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2017-10-25 10:40:59 +00:00 |
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Makefile
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New code to compute total energy and phonons in 2D materials by enforcing 2D periodic boundary conditions. Inter-layer Coulomb interaction is truncated. Vacuum space need to be larger than the layer size. Also check phonon example17 and input documentation.
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2017-10-25 10:40:59 +00:00 |
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adddvepsi_us.f90
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more changes at the smmothing of beta- and q-funcions
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2017-07-15 23:16:18 +00:00 |
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adddvscf.f90
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Upgrade of the TDDFPT codes using the new logic of the global indices igk_k(1:3,ik) and ngk(ik).
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2016-06-12 17:26:36 +00:00 |
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addusdbec.f90
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Upgrade of the TDDFPT codes using the new logic of the global indices igk_k(1:3,ik) and ngk(ik).
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2016-06-12 17:26:36 +00:00 |
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addusdbec_nc.f90
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Upgrade of the TDDFPT codes using the new logic of the global indices igk_k(1:3,ik) and ngk(ik).
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2016-06-12 17:26:36 +00:00 |
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apply_dpot.f90
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MAJOR restructuring of the FFTXlib library
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2017-08-01 20:31:02 +00:00 |
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cft_wave.f90
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- use helper function in place of an explicit reference to type member
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2017-08-26 16:54:46 +00:00 |
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cg_psi.f90
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…
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cgsolve_all.f90
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a more serious take on band parallelization in PHonon
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2017-09-02 09:55:31 +00:00 |
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ch_psi_all.f90
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first example of PHonon works also with -nb > 1
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2017-09-01 15:39:11 +00:00 |
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commutator_Hx_psi.f90
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More removal of I/O of indices
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2016-06-04 20:18:02 +00:00 |
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compute_vsgga.f90
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Copying the routine compute_vsgga.f90 from PHonon/PH to LR_Modules
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2016-02-27 15:30:21 +00:00 |
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dfpt_tetra_mod.f90
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Some harmonization of old and new tetrahedra:
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2017-01-08 14:14:38 +00:00 |
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dgradcorr.f90
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Copying the routine dgradcorr.f90 from PHonon/PH to LR_Modules.
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2016-02-20 18:44:17 +00:00 |
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dnonloccorr.f90
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Believe it or not, CMPLX(0.d0,0.d0) /= (0.d0,0.d0) : the latter is a double
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2017-02-17 13:11:41 +00:00 |
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dv_of_drho.f90
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New code to compute total energy and phonons in 2D materials by enforcing 2D periodic boundary conditions. Inter-layer Coulomb interaction is truncated. Vacuum space need to be larger than the layer size. Also check phonon example17 and input documentation.
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2017-10-25 10:40:59 +00:00 |
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dv_rVV10.f90
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Misc spelling errors
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2017-10-25 20:08:57 +00:00 |
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dv_vdW_DF.f90
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Misc spelling errors
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2017-10-25 20:08:57 +00:00 |
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dynmat_sub.f90
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Splitting of the program dynmat.f90.
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2016-05-04 15:31:48 +00:00 |
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h_prec.f90
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Routine computing preconditioning matrix made more general and self-contained.
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2016-06-21 08:23:33 +00:00 |
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incdrhoscf.f90
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- use helper function in place of an explicit reference to type member
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2017-08-26 16:54:46 +00:00 |
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incdrhoscf_nc.f90
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- use helper function in place of an explicit reference to type member
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2017-08-26 16:54:46 +00:00 |
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lr_sm1_psi.f90
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more changes at the smmothing of beta- and q-funcions
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2017-07-15 23:16:18 +00:00 |
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lrcom.f90
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Global variable "eprec" no longer useful, deleted
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2016-06-21 10:50:51 +00:00 |
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make.depend
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New code to compute total energy and phonons in 2D materials by enforcing 2D periodic boundary conditions. Inter-layer Coulomb interaction is truncated. Vacuum space need to be larger than the layer size. Also check phonon example17 and input documentation.
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2017-10-25 10:40:59 +00:00 |
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newdq.f90
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fdef preprocessor macro refactoring (LR_Modules)
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2016-09-17 14:36:58 +00:00 |
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orthogonalize.f90
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Misc spelling errors
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2017-10-25 20:08:57 +00:00 |
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qdipol_cryst.f90
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Copying the routine qdipol_cryst.f90 from PHonon/PH to LR_Modules
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2016-02-28 13:09:03 +00:00 |
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set_dbecsum_nc.f90
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set_dbecsum_nc and set_int3_nc extracted from PHonon/PH/set_int12_nc.f90 and moved to LR_Modules as separated files
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2016-01-22 03:00:30 +00:00 |
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set_int3_nc.f90
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set_dbecsum_nc and set_int3_nc extracted from PHonon/PH/set_int12_nc.f90 and moved to LR_Modules as separated files
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2016-01-22 03:00:30 +00:00 |
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setqmod.f90
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Copying the routine setqmod.f90 from PHonon/PH to LR_Modules
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2016-02-28 14:04:50 +00:00 |
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setup_alpha_pv.f90
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Optimized tetrahedra for DFPT, contributed by Mitsuaki Kawamura
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2016-12-23 12:49:16 +00:00 |
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setup_dgc.f90
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Copying the routine setup_dgc.f90 from PHonon/PH to LR_Modules
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2016-02-27 15:29:02 +00:00 |
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setup_dmuxc.f90
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Moved a part of the PHonon code (which computes the derivative of the XC potential)
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2016-02-27 16:33:33 +00:00 |
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setup_nbnd_occ.f90
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Bugfix in PHonon when a constrained magnetization is used for insulators
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2017-10-16 09:04:26 +00:00 |
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setup_nscf.f90
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Cleanup of unused variables
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2017-01-23 15:46:28 +00:00 |
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smallgq.f90
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moving small group of q routine to LR_Modules
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2016-01-20 16:05:38 +00:00 |
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