mirror of https://gitlab.com/QEF/q-e.git
Merge branch 'develop' into 'us_acc'
# Conflicts: # GWW/head/lanczos_k.f90 # GWW/head/solve_head.f90 # LR_Modules/lr_sm1_psi.f90 # PP/src/projwfc.f90
This commit is contained in:
giannozz
commit
42674ef499
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@ -72,7 +72,7 @@ build:cmake-nvhpc:
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- cmake --version
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- mkdir build
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- cd build
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- cmake -DBUILD_SHARED_LIBS=ON -DCMAKE_Fortran_COMPILER=mpif90 -DCMAKE_C_COMPILER=mpicc
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- cmake -DBUILD_SHARED_LIBS=OFF -DCMAKE_Fortran_COMPILER=mpif90 -DCMAKE_C_COMPILER=mpicc
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-DQE_ENABLE_CUDA=ON -DQE_ENABLE_OPENACC=ON .. && make
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#build:centos:
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@ -1,6 +1,7 @@
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New in development version:
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* RMM-DIIS for CPU (S. Nisihara) and GPU (E. de Paoli, P. Delugas)
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* DFT-D3: MPI parallelization and GPU acceleration with OPenACC
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* projwfc.x can be used to compute the PDOS in a local basis (I. Timrov)
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Fixed in development version:
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* Some build problems occurring under special circumstances
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@ -11,6 +12,9 @@ Fixed in development version:
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* In DFT+U (lda_plus_u_kind = 0 and 1) the pw.x code was printing the squared
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eigenvectors instead of simply eigenvectors. Now it prints the
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eigenvectors (consistent with lda_plus_u_kind = 2).
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* plotband.x wasn't correctly plotting the bands, under some not-so-special
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circumstances
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* CP with DFT+U could crash when writing the xml file (since v.6.6)
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Incompatible changes in develoment version:
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* Changes to Makefiles and to file "make.inc"
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@ -606,7 +606,6 @@
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!
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USE kinds, ONLY : DP
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USE ions_base, ONLY : nat, ityp, ntyp => nsp
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USE spin_orb, ONLY : lspinorb
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USE cell_base, ONLY : tpiba2, omega, tpiba
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USE gvect, ONLY : ngm, gg, g, eigts1, eigts2, eigts3, mill
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USE scf, ONLY : v, vltot
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@ -376,8 +376,8 @@ subroutine do_polarization_lanczos(tf,options,ispin)
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call read_compact_q_lanczos(cql, 1)!just for obtaining numpw,numt...poor man solution
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allocate(cql_save(1,1,1))
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endif
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allocate(vtl_save(1,1,1))
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allocate(ttl_save(1,1,1))
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else
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!put all matrices vtl and ttl in memory, distributed according to valence state
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@ -581,9 +581,9 @@ subroutine do_polarization_lanczos(tf,options,ispin)
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if(options%l_t_wannier) then
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deallocate(cql_save)
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call free_memory_compact_q_lanczos(cql)
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else
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deallocate(vtl_save,ttl_save)
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endif
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deallocate(vtl_save,ttl_save)
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! deallocate(e_mat)
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deallocate(af,occ)
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@ -36,7 +36,8 @@ subroutine bcast_ph_input ( )
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USE io_global, ONLY : ionode_id
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USE run_info, ONLY : title
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USE wannier_gw, ONLY : l_head, omega_gauss, n_gauss, grid_type, nsteps_lanczos,&
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&second_grid_n,second_grid_i,l_scissor,scissor,len_head_block_freq,len_head_block_wfc
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&second_grid_n,second_grid_i,l_scissor,scissor,len_head_block_freq,&
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l_easy,len_head_block_wfc
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USE control_lr, ONLY : lgamma, lrpa
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@ -106,6 +107,7 @@ subroutine bcast_ph_input ( )
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call mp_bcast(scissor, ionode_id, world_comm)
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call mp_bcast(len_head_block_freq, ionode_id, world_comm)
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call mp_bcast(len_head_block_wfc, ionode_id,world_comm)
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call mp_bcast(l_easy , ionode_id,world_comm)
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#endif
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return
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@ -79,7 +79,7 @@ SUBROUTINE phq_readin()
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USE ahc, ONLY : elph_ahc, ahc_dir, ahc_nbnd, ahc_nbndskip, &
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skip_upperfan
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USE wannier_gw, ONLY : l_head, omega_gauss, n_gauss, grid_type, nsteps_lanczos,second_grid_n,second_grid_i,&
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&l_scissor,scissor, len_head_block_freq, len_head_block_wfc
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&l_scissor,scissor, len_head_block_freq, len_head_block_wfc, l_easy
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!
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IMPLICIT NONE
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!
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@ -128,7 +128,7 @@ SUBROUTINE phq_readin()
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wpot_dir, ahc_dir, ahc_nbnd, ahc_nbndskip, &
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skip_upperfan, &
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l_head, omega_gauss, n_gauss, grid_type,nsteps_lanczos,l_scissor,scissor,&
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second_grid_n,second_grid_i,len_head_block_wfc,len_head_block_freq
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second_grid_n,second_grid_i,len_head_block_wfc,len_head_block_freq, l_easy
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! tr2_ph : convergence threshold
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! amass : atomic masses
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@ -348,6 +348,8 @@ SUBROUTINE phq_readin()
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d2ns_type = 'full'
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len_head_block_freq=0
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len_head_block_wfc=0
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l_easy=.false.
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!
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! ... reading the namelist inputph
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!
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@ -149,13 +149,19 @@ PROGRAM head
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!
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! ... cleanup of the variables for the next q point
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!
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write(stdout,*) 'DEBUG 1'
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CALL clean_pw_ph(iq)
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write(stdout,*) 'DEBUG 2'
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!
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END DO
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CALL ph_writefile('init',0,0,ierr)
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write(stdout,*) 'DEBUG 3'
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CALL ph_writefile('init',0,0,ierr)
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write(stdout,*) 'DEBUG 4'
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CALL collect_grid_files()
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write(stdout,*) 'DEBUG 5'
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CALL destroy_status_run()
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write(stdout,*) 'DEBUG 6'
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!
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IF (bands_computed) CALL print_clock_pw()
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!
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|
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@ -29,6 +29,7 @@ subroutine lanczos_state_k(ik,nstates, nsteps,in_states,d,f,omat,dpsi_ipol, t_ou
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USE klist, ONLY : xk,igk_k, ngk
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USE noncollin_module, ONLY : noncolin, npol
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USE uspp_init, ONLY : init_us_2
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USE wvfct, ONLY : current_k
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implicit none
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@ -60,7 +61,9 @@ subroutine lanczos_state_k(ik,nstates, nsteps,in_states,d,f,omat,dpsi_ipol, t_ou
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allocate(alpha(nstates),beta(nstates),gamma(nstates),n_1(nstates),delta(nstates))
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allocate(c(nstates))
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allocate(spsi(npwx,nstates))
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current_k=ik
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npw = ngk(ik)
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t_out(:,:,:)=(0.d0,0.d0)
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|
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@ -1,5 +1,5 @@
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!
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! Copyright (C) 2001-2013 Quantum ESPRESSO group
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! Copyright (C) 2001-2021 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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@ -27,7 +27,7 @@ subroutine solve_head
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USE wannier_gw, ONLY : n_gauss, omega_gauss, grid_type,&
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nsteps_lanczos,second_grid_n,second_grid_i,&
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l_scissor,scissor,len_head_block_freq, &
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len_head_block_wfc
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len_head_block_wfc, l_easy
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USE control_ph, ONLY : tr2_ph
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USE gvect, ONLY : ngm, ngm_g, ig_l2g, gstart, g
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USE gvecs, ONLY : doublegrid
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@ -46,6 +46,7 @@ subroutine solve_head
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use qpoint, ONLY : npwq, nksq
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use control_lr, ONLY : nbnd_occ, lgamma
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use uspp_init, ONLY : init_us_2
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use SCF
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implicit none
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@ -93,6 +94,7 @@ subroutine solve_head
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COMPLEX(kind=DP), ALLOCATABLE :: z_dl(:),z_d(:),z_du(:),z_b(:)
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COMPLEX(kind=DP) :: csca, csca1
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COMPLEX(kind=DP), ALLOCATABLE :: t_out(:,:,:), psi_tmp(:)
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TYPE(scf_type) :: wing
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INTEGER :: n
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INTEGER :: npwx_g
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@ -145,6 +147,9 @@ subroutine solve_head
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do i=1,n_gauss
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freqs(1+i)=omega_gauss*dble(i)/dble(n_gauss)
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enddo
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if(l_easy) then
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freqs(1)=omega_gauss/dble(n_gauss)/4.d0
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endif
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else if(grid_type==4) then!equally spaced grid shifted of 1/2
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freqs(1) = 0.d0
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do i=1,n_gauss
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@ -472,18 +477,19 @@ subroutine solve_head
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#else
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call syme (pola_charge(:,:,:,i))
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#endif
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call create_scf_type ( wing, .true. )
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do ipol=1,3
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CALL fwfft ('Rho', pola_charge(1:dfftp%nnr,1,ipol,i), dfftp)
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tmp_g(:)=(0.d0,0.d0)
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tmp_g(gstart:ngm)=pola_charge(dfftp%nl(gstart:ngm),1,ipol,i)
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wing%of_g(1:ngm,1)=-4.d0*tmp_g(1:ngm)
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call write_wing ( wing, nspin,ipol,i)
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!loop on frequency
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do ig=gstart,ngm
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e_head_pol(ig,i,ipol)=-4.d0*tmp_g(ig)
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enddo
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enddo
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call destroy_scf_type (wing )
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enddo
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@ -569,9 +575,74 @@ subroutine solve_head
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call mp_barrier( world_comm )
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write(stdout,*) 'ATT2'
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write(stdout,*) 'THIS IS THE END'
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call stop_clock ('solve_head')
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return
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end subroutine solve_head
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SUBROUTINE write_wing ( rho, nspin,ipol,iw)
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USE kinds, ONLY : DP
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USE io_files, ONLY : create_directory
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USE io_base, ONLY : write_rhog, read_rhog
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!
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USE paw_variables, ONLY : okpaw
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USE ldaU, ONLY : lda_plus_u
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USE noncollin_module, ONLY : noncolin
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USE spin_orb, ONLY : domag
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USE scf, ONLY : scf_type
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!
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USE cell_base, ONLY : bg, tpiba
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USE gvect, ONLY : ig_l2g, mill
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USE control_flags, ONLY : gamma_only
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USE io_files, ONLY : seqopn, tmp_dir, prefix, postfix
|
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USE io_global, ONLY : ionode, ionode_id, stdout
|
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USE mp_pools, ONLY : my_pool_id
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USE mp_bands, ONLY : my_bgrp_id, root_bgrp_id, &
|
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root_bgrp, intra_bgrp_comm
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USE mp_images, ONLY : intra_image_comm
|
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USE mp, ONLY : mp_bcast
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|
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!
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IMPLICIT NONE
|
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TYPE(scf_type), INTENT(IN) :: rho
|
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INTEGER, INTENT(IN) :: nspin
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INTEGER, INTENT(IN) :: ipol!direction
|
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INTEGER, INTENT(IN) :: iw !frequency
|
||||
!
|
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CHARACTER (LEN=256) :: dirname
|
||||
LOGICAL :: lexist
|
||||
INTEGER :: nspin_, iunocc, iunpaw, ierr
|
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INTEGER, EXTERNAL :: find_free_unit
|
||||
|
||||
CHARACTER(5) :: nfile
|
||||
CHARACTER :: npol
|
||||
|
||||
write(nfile,'(5i1)') &
|
||||
& iw/10000,mod(iw,10000)/1000,mod(iw,1000)/100,mod(iw,100)/10,mod(iw,10)
|
||||
write(npol,'(1i1)') ipol
|
||||
|
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dirname = TRIM(tmp_dir) // TRIM(prefix) // postfix
|
||||
CALL create_directory( dirname )
|
||||
! in the following case do not read or write polarization
|
||||
IF ( noncolin .AND. .NOT.domag ) THEN
|
||||
nspin_ = 1
|
||||
ELSE
|
||||
nspin_ = nspin
|
||||
ENDIF
|
||||
! Write G-space density
|
||||
IF ( my_pool_id == 0 .AND. my_bgrp_id == root_bgrp_id ) &
|
||||
CALL write_rhog( TRIM(dirname) // "wing_" // npol // "_" //nfile, &
|
||||
root_bgrp, intra_bgrp_comm, &
|
||||
bg(:,1)*tpiba, bg(:,2)*tpiba, bg(:,3)*tpiba, &
|
||||
gamma_only, mill, ig_l2g, rho%of_g(:,1:nspin_) )
|
||||
|
||||
|
||||
|
||||
|
||||
RETURN
|
||||
END SUBROUTINE write_wing
|
||||
|
|
|
|||
|
|
@ -881,7 +881,7 @@ MODULE convergence_gw
|
|||
write(stdout,*) iw,dble(cmat(iw,ct%nf))
|
||||
enddo
|
||||
if(ionode.and. kk==ct%iband .and. l_verbose) close(iun)
|
||||
|
||||
|
||||
sigmac=0.d0
|
||||
do dw=-ct%nf+1,ct%nf
|
||||
dww=dw+ct%nf
|
||||
|
|
@ -1030,7 +1030,7 @@ MODULE convergence_gw
|
|||
deallocate(vprods,vprods_im,wterms,wterms_im)
|
||||
deallocate(gwmat_rr,gwmat_ri,gwmat_ir,gwmat_ii)
|
||||
|
||||
if(ionode) close(iun)
|
||||
|
||||
enddo
|
||||
enddo
|
||||
nr_counter=nr_counter+1
|
||||
|
|
@ -1574,7 +1574,7 @@ MODULE convergence_gw
|
|||
REAL(kind=DP) :: energy0, energy1, energy,energy_old,mod_force, mod_force_old
|
||||
COMPLEX(kind=DP), ALLOCATABLE :: force(:),phi_old(:)
|
||||
COMPLEX(kind=DP), ALLOCATABLE :: psi_g_phi(:,:)
|
||||
REAL(kind=DP) :: alpha_old,par_a,par_b,par_c, alpha_new
|
||||
REAL(kind=DP) :: alpha_old,par_a,par_b=1.d0,par_c=1.d0, alpha_new
|
||||
LOGICAL :: l_updated
|
||||
COMPLEX(kind=DP), ALLOCATABLE :: h_diag2(:,:), s_diag2(:,:)
|
||||
INTEGER :: is
|
||||
|
|
|
|||
|
|
@ -74,6 +74,19 @@
|
|||
|
||||
TYPE(exchange_cus) :: exx_cus
|
||||
|
||||
INTERFACE
|
||||
SUBROUTINE energies_xc( lda, n, m, psi, e_xc, e_h,ispin, v_states )
|
||||
USE kinds, ONLY : DP
|
||||
USE fft_base, ONLY : dffts
|
||||
USE lsda_mod, ONLY : nspin
|
||||
INTEGER :: lda, n, m
|
||||
COMPLEX(kind=DP) :: psi(lda,m)
|
||||
REAL(kind=DP) :: e_xc(m), e_h(m)
|
||||
INTEGER, INTENT(in) :: ispin !spin 1,2
|
||||
REAL(kind=DP), OPTIONAL :: v_states(dffts%nnr,m, nspin)
|
||||
END SUBROUTINE energies_xc
|
||||
END INTERFACE
|
||||
|
||||
! interface
|
||||
! subroutine fake_conduction_wannier(fcw_n,fcw_s,fcw_m,cut,s_cut)
|
||||
|
||||
|
|
|
|||
|
|
@ -14,7 +14,6 @@ subroutine product_basis
|
|||
USE uspp_param, ONLY : upf, nh
|
||||
USE noncollin_module, ONLY: npol, noncolin
|
||||
USE mp_world, ONLY : world_comm
|
||||
USE spin_orb, ONLY: lspinorb
|
||||
USE ions_base, ONLY : nat, nsp, ityp
|
||||
USE io_global, ONLY : stdout, ionode
|
||||
USE input_simple
|
||||
|
|
@ -290,7 +289,6 @@ SUBROUTINE optimal_gram_schmidt_nc(num_in,wfcs,thres,num_out)
|
|||
USE noncollin_module, ONLY: npol, noncolin
|
||||
USE input_simple, ONLY : npw_max,vkb_max
|
||||
USE noncollin_module, ONLY: npol, noncolin
|
||||
USE spin_orb, ONLY: lspinorb
|
||||
USE ions_base, ONLY : nat, nsp, ityp
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -9,7 +9,6 @@ subroutine v_product
|
|||
USE klist, ONLY : nks,ngk,xk
|
||||
USE noncollin_module, ONLY: npol, noncolin
|
||||
USE mp_world, ONLY : world_comm,mpime
|
||||
USE spin_orb, ONLY: lspinorb
|
||||
USE io_global, ONLY : stdout, ionode
|
||||
USE input_simple
|
||||
USE gvect, ONLY : ngm, gstart,gg, g
|
||||
|
|
|
|||
|
|
@ -12,7 +12,6 @@ subroutine wfc_basis
|
|||
USE uspp_param, ONLY : upf, nh
|
||||
USE noncollin_module, ONLY: npol, noncolin
|
||||
USE mp_world, ONLY : world_comm
|
||||
USE spin_orb, ONLY: lspinorb
|
||||
USE ions_base, ONLY : nat, nsp, ityp
|
||||
USE io_global, ONLY : stdout, ionode
|
||||
USE input_simple
|
||||
|
|
@ -541,7 +540,6 @@ SUBROUTINE optimal_gram_schmidt_z(num_in,wfcs,ithres,thres,num_out)
|
|||
USE uspp, ONLY : nkb, vkb, becsum, nhtol, nhtoj, indv, okvan
|
||||
USE uspp_param, ONLY : upf, nh
|
||||
USE noncollin_module, ONLY: npol, noncolin
|
||||
USE spin_orb, ONLY: lspinorb
|
||||
USE ions_base, ONLY : nat, nsp, ityp
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -46,22 +46,19 @@ subroutine mix_potential (ndim, vout, vin, alphamix, dr2, tr2, &
|
|||
!
|
||||
! Here the local variables
|
||||
!
|
||||
! max number of iterations used in mixing: n_iter < maxter must hold.
|
||||
integer, parameter :: maxter = 8
|
||||
!
|
||||
integer :: iunmix, n, i, j, iwork (maxter), info, iter_used, &
|
||||
ipos, inext, ndimtot
|
||||
! work space containing info from previous iterations:
|
||||
! must be kept in memory and saved between calls if file_extension=' '
|
||||
real(DP), allocatable, save :: df (:,:), dv (:,:)
|
||||
!
|
||||
real(DP), allocatable :: vinsave (:)
|
||||
real(DP) :: beta (maxter, maxter), gamma, work (maxter), norm
|
||||
logical :: saveonfile, exst
|
||||
integer :: iunmix, n, i, j, info, iter_used, ipos, inext, ndimtot
|
||||
real(DP) :: gamma, norm
|
||||
real(DP), allocatable, save :: df (:,:), dv (:,:)
|
||||
!! work space containing info from previous iterations:
|
||||
!! must be kept in memory and saved between calls if file_extension=' '
|
||||
!
|
||||
real(DP) :: w(maxter) = 1.d0
|
||||
real(DP) :: w0 = 0.01d0
|
||||
!! adjustable parameters as suggested in the original paper
|
||||
integer, allocatable :: iwork(:)
|
||||
real(DP), allocatable :: vinsave(:), beta(:, :), work(:), w(:)
|
||||
!
|
||||
real(DP) :: w0 = 0.01_dp
|
||||
real(DP) :: w1 = 1.0_dp
|
||||
!! adjustable parameters as suggested in the original paper. w(:) is set to w1.
|
||||
!
|
||||
INTEGER, EXTERNAL :: find_free_unit
|
||||
REAL(DP), EXTERNAL :: ddot, dnrm2
|
||||
|
|
@ -69,7 +66,6 @@ subroutine mix_potential (ndim, vout, vin, alphamix, dr2, tr2, &
|
|||
call start_clock ('mix_pot')
|
||||
!
|
||||
if (iter < 1) call errore ('mix_potential', 'iter must be positive', 1)
|
||||
if (n_iter > maxter) call errore ('mix_potential', 'n_iter too big', 1)
|
||||
if (ndim < 1) call errore ('mix_potential', 'ndim must be positive', 3)
|
||||
!
|
||||
saveonfile = file_extension /= ' '
|
||||
|
|
@ -161,29 +157,41 @@ subroutine mix_potential (ndim, vout, vin, alphamix, dr2, tr2, &
|
|||
call DCOPY (ndim, vin, 1, vinsave, 1)
|
||||
endif
|
||||
!
|
||||
do i = 1, iter_used
|
||||
do j = i + 1, iter_used
|
||||
beta (i, j) = w (i) * w (j) * ddot (ndim, df (1, j), 1, df (1, i), 1)
|
||||
call mp_sum ( beta (i, j), intra_bgrp_comm )
|
||||
if ( iter_used > 0 ) then
|
||||
!
|
||||
ALLOCATE(beta(iter_used, iter_used))
|
||||
ALLOCATE(w(iter_used))
|
||||
ALLOCATE(work(iter_used))
|
||||
ALLOCATE(iwork(iter_used))
|
||||
w(:) = w1
|
||||
!
|
||||
beta = 0.0_dp
|
||||
do i = 1, iter_used
|
||||
do j = i + 1, iter_used
|
||||
beta (i, j) = w (i) * w (j) * ddot (ndim, df (1, j), 1, df (1, i), 1)
|
||||
call mp_sum ( beta (i, j), intra_bgrp_comm )
|
||||
enddo
|
||||
beta (i, i) = w0**2 + w (i) **2
|
||||
enddo
|
||||
beta (i, i) = w0**2 + w (i) **2
|
||||
enddo
|
||||
!
|
||||
call DSYTRF ('U', iter_used, beta, maxter, iwork, work, maxter, info)
|
||||
call errore ('broyden', 'factorization', info)
|
||||
call DSYTRI ('U', iter_used, beta, maxter, iwork, work, info)
|
||||
call errore ('broyden', 'DSYTRI', info)
|
||||
!
|
||||
do i = 1, iter_used
|
||||
do j = i + 1, iter_used
|
||||
beta (j, i) = beta (i, j)
|
||||
!
|
||||
call DSYTRF ('U', iter_used, beta, iter_used, iwork, work, iter_used, info)
|
||||
call errore ('broyden', 'factorization', info)
|
||||
call DSYTRI ('U', iter_used, beta, iter_used, iwork, work, info)
|
||||
call errore ('broyden', 'DSYTRI', info)
|
||||
deallocate ( iwork )
|
||||
!
|
||||
do i = 1, iter_used
|
||||
do j = i + 1, iter_used
|
||||
beta (j, i) = beta (i, j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!
|
||||
do i = 1, iter_used
|
||||
work (i) = ddot (ndim, df (1, i), 1, vout, 1)
|
||||
enddo
|
||||
call mp_sum ( work(1:iter_used), intra_bgrp_comm )
|
||||
!
|
||||
do i = 1, iter_used
|
||||
work (i) = ddot (ndim, df (1, i), 1, vout, 1)
|
||||
enddo
|
||||
call mp_sum ( work, intra_bgrp_comm )
|
||||
!
|
||||
end if
|
||||
!
|
||||
do n = 1, ndim
|
||||
vin (n) = vin (n) + alphamix * vout (n)
|
||||
|
|
@ -200,6 +208,12 @@ subroutine mix_potential (ndim, vout, vin, alphamix, dr2, tr2, &
|
|||
enddo
|
||||
enddo
|
||||
!
|
||||
IF ( iter_used > 0 ) THEN
|
||||
deallocate(beta)
|
||||
deallocate(w)
|
||||
deallocate(work)
|
||||
ENDIF
|
||||
!
|
||||
if (saveonfile) then
|
||||
close (iunmix, status='keep')
|
||||
deallocate(dv)
|
||||
|
|
|
|||
|
|
@ -46,7 +46,7 @@ USE kinds, ONLY : DP
|
|||
USE ions_base, ONLY : nat, ityp
|
||||
USE uspp_param, ONLY : nh, nhm
|
||||
USE noncollin_module, ONLY : npol, nspin_mag
|
||||
USE spin_orb, ONLY : fcoef, domag
|
||||
USE spin_orb, ONLY : fcoef
|
||||
USE lrus, ONLY : intq_nc
|
||||
!
|
||||
IMPLICIT NONE
|
||||
|
|
|
|||
|
|
@ -453,11 +453,13 @@ CONTAINS
|
|||
IF (PRESENT(starting_ns)) CALL init_starting_ns(starting_ns_ , label)
|
||||
IF (PRESENT(Hub_ns)) CALL init_Hubbard_ns(Hubbard_ns_ , label)
|
||||
IF (PRESENT(Hub_ns_nc)) CALL init_Hubbard_ns(Hubbard_ns_nc_ , label)
|
||||
IF (ANY(is_hubbard_back) .AND. PRESENT(hubb_l_back)) &
|
||||
IF (PRESENT(is_hubbard_back)) THEN
|
||||
IF (ANY(is_hubbard_back) .AND. PRESENT(hubb_l_back)) &
|
||||
CALL init_Hubbard_back(is_hubbard_back, Hub_back_, hubb_l_back, backall, hubb_l1_back)
|
||||
IF (ANY(is_hubbard_back) .AND. .NOT. PRESENT (hubb_l_back)) &
|
||||
IF (ANY(is_hubbard_back) .AND. .NOT. PRESENT (hubb_l_back)) &
|
||||
CALL errore('qexsd_init_dft:',&
|
||||
'internal error background is set to true but hubb_l_back is not present',1)
|
||||
END IF
|
||||
!
|
||||
CALL qes_init (obj, "dftU", lda_plus_u_kind, U_, J0_, alpha_, beta_, J_, starting_ns_, Hubbard_ns_, &
|
||||
U_projection_type, Hub_back_, U_back_, alpha_back_, Hubbard_ns_nc_)
|
||||
|
|
|
|||
|
|
@ -43,8 +43,6 @@ function wgauss (x, n)
|
|||
! counter on 2n
|
||||
real(DP), parameter :: maxarg = 200.d0
|
||||
! maximum value for the argument of the exponential
|
||||
real(DP), parameter :: c = 0.7071067811865475_DP
|
||||
! c = sqrt(1/2)
|
||||
|
||||
! Fermi-Dirac smearing
|
||||
if (n.eq. - 99) then
|
||||
|
|
@ -67,9 +65,13 @@ function wgauss (x, n)
|
|||
return
|
||||
|
||||
endif
|
||||
! Methfessel-Paxton
|
||||
!gauss_freq(x) = 0.5_DP * ERFC( - x * c)
|
||||
wgauss = 0.5_DP * ERFC( - x * sqrt (2.0d0) * c)
|
||||
! Methfessel-Paxton and plain gaussian cases
|
||||
arg = -x
|
||||
IF (arg .LT. sqrt(maxarg)) THEN
|
||||
wgauss = 0.5_DP * ERFC( arg)
|
||||
ELSE
|
||||
wgauss = 0._DP
|
||||
END IF
|
||||
if (n.eq.0) return
|
||||
hd = 0.d0
|
||||
arg = min (maxarg, x**2)
|
||||
|
|
|
|||
|
|
@ -87,7 +87,10 @@ input_description -distribution {Quantum ESPRESSO} -package PHonon -program ph.x
|
|||
|
||||
var nmix_ph -type INTEGER {
|
||||
default { 4 }
|
||||
info { Number of iterations used in potential mixing. }
|
||||
info {
|
||||
Number of iterations used in potential mixing. Using a larger value (8~20)
|
||||
can significantly speed up convergence, at the cost of using more memory.
|
||||
}
|
||||
}
|
||||
|
||||
var verbosity -type CHARACTER {
|
||||
|
|
|
|||
|
|
@ -30,7 +30,6 @@ SUBROUTINE dynmat_us()
|
|||
USE cell_base, ONLY : omega, tpiba2
|
||||
USE uspp_param, ONLY : nh, nhm
|
||||
USE noncollin_module, ONLY : noncolin, npol
|
||||
USE spin_orb, ONLY : lspinorb
|
||||
USE becmod, ONLY : calbec, bec_type, allocate_bec_type, &
|
||||
deallocate_bec_type, beccopy
|
||||
USE modes, ONLY : u
|
||||
|
|
|
|||
|
|
@ -65,7 +65,7 @@ MODULE io_dyn_mat
|
|||
!
|
||||
! ... open XML descriptor
|
||||
!
|
||||
iunout = xml_openfile (TRIM( fildyn ) // '.xml' )
|
||||
iunout = xml_open_file (TRIM( fildyn ) // '.xml' )
|
||||
!
|
||||
ENDIF
|
||||
CALL mp_bcast( iunout, ionode_id, intra_image_comm )
|
||||
|
|
@ -260,7 +260,7 @@ MODULE io_dyn_mat
|
|||
!
|
||||
! Open XML descriptor
|
||||
!
|
||||
IF (ionode) iunout = xml_openfile( TRIM(fildyn) // '.xml')
|
||||
IF (ionode) iunout = xml_open_file( TRIM(fildyn) // '.xml')
|
||||
!
|
||||
CALL mp_bcast(iunout, ionode_id, intra_image_comm)
|
||||
IF ( iunout == -1 ) &
|
||||
|
|
|
|||
|
|
@ -833,7 +833,7 @@ MODULE ph_restart
|
|||
!! Error code
|
||||
INTEGER :: iun
|
||||
!
|
||||
iun = xml_openfile (filename)
|
||||
iun = xml_open_file (filename)
|
||||
IF ( iun == -1 ) then
|
||||
ierr = 1
|
||||
return
|
||||
|
|
@ -1072,7 +1072,7 @@ MODULE ph_restart
|
|||
filename1=TRIM(filename) // TRIM(int_to_char(irr)) // '.xml'
|
||||
INQUIRE(FILE=TRIM(filename1), EXIST=exst)
|
||||
IF (.NOT.exst) CYCLE
|
||||
iunout = xml_openfile( filename1 )
|
||||
iunout = xml_open_file( filename1 )
|
||||
IF (iunout == -1 ) THEN
|
||||
ierr = 1
|
||||
GOTO 100
|
||||
|
|
@ -1097,7 +1097,7 @@ MODULE ph_restart
|
|||
filename1=TRIM(filename) // TRIM(int_to_char(irr)) // '.xml'
|
||||
INQUIRE(FILE=TRIM(filename1), EXIST=exst)
|
||||
IF (.NOT.exst) CYCLE
|
||||
iunout = xml_openfile( filename1 )
|
||||
iunout = xml_open_file( filename1 )
|
||||
IF (iunout == -1 ) THEN
|
||||
ierr = 1
|
||||
GOTO 100
|
||||
|
|
@ -1359,7 +1359,7 @@ MODULE ph_restart
|
|||
IF (.NOT.exst) GOTO 100
|
||||
ENDIF
|
||||
|
||||
iunpun = xml_openfile( filename )
|
||||
iunpun = xml_open_file( filename )
|
||||
!
|
||||
exst = (iunpun /= -1)
|
||||
IF (.NOT.exst) GOTO 100
|
||||
|
|
|
|||
|
|
@ -404,8 +404,6 @@ SUBROUTINE phq_readin()
|
|||
ENDDO
|
||||
IF (niter_ph.LT.1.OR.niter_ph.GT.maxter) CALL errore ('phq_readin', &
|
||||
' Wrong niter_ph ', 1)
|
||||
IF (nmix_ph.LT.1.OR.nmix_ph.GT.5) CALL errore ('phq_readin', ' Wrong &
|
||||
&nmix_ph ', 1)
|
||||
IF (iverbosity.NE.0.AND.iverbosity.NE.1) CALL errore ('phq_readin', &
|
||||
&' Wrong iverbosity ', 1)
|
||||
IF (fildyn.EQ.' ') CALL errore ('phq_readin', ' Wrong fildyn ', 1)
|
||||
|
|
|
|||
|
|
@ -73,6 +73,20 @@ input_description -distribution {Quantum Espresso} -package PWscf -program projw
|
|||
}
|
||||
}
|
||||
|
||||
var diag_basis -type LOGICAL {
|
||||
default { .false. }
|
||||
info {
|
||||
if @b .false. the projections of Kohn-Sham states are
|
||||
done on the orthogonalized atomic orbitals
|
||||
in the global XYZ coordinate frame.
|
||||
if @b .true. the projections of Kohn-Sham states are
|
||||
done on the orthogonalized atomic orbitals
|
||||
that are rotated to the basis in which the
|
||||
atomic occupation matrix is diagonal
|
||||
(i.e. local XYZ coordinate frame).
|
||||
}
|
||||
}
|
||||
|
||||
var pawproj -type LOGICAL {
|
||||
default { .false. }
|
||||
info {
|
||||
|
|
|
|||
|
|
@ -26,7 +26,7 @@ SUBROUTINE atomic_wfc_nc_proj (ik, wfcatom)
|
|||
USE wvfct, ONLY : npwx, nbnd
|
||||
USE uspp_param, ONLY : upf, nwfcm
|
||||
USE noncollin_module, ONLY : noncolin, npol, angle1, angle2
|
||||
USE spin_orb, ONLY : lspinorb, rot_ylm, fcoef, lmaxx
|
||||
USE spin_orb, ONLY : lspinorb, rot_ylm, lmaxx
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
|
|
|
|||
|
|
@ -42,7 +42,7 @@ PROGRAM plotband
|
|||
|
||||
real :: emin = 1.e10, emax =-1.e10, etic, eref, deltaE, Ef
|
||||
|
||||
INTEGER, PARAMETER :: max_lines=99
|
||||
INTEGER, PARAMETER :: max_lines=999
|
||||
real :: mine, dxmod, dxmod_save
|
||||
INTEGER :: point(max_lines+1), nrap(max_lines)
|
||||
INTEGER :: ilines, irap, ibnd, ipoint, jnow
|
||||
|
|
@ -75,15 +75,15 @@ PROGRAM plotband
|
|||
ENDIF
|
||||
|
||||
filename1=trim(filename)//".rap"
|
||||
!!! replace with inquire statement?
|
||||
exist_rap=.true.
|
||||
OPEN(unit=21,file=filename1,form='formatted',status='old',err=100,iostat=ios)
|
||||
|
||||
100 IF (ios /= 0) THEN
|
||||
exist_rap=.false.
|
||||
ENDIF
|
||||
!!!
|
||||
!
|
||||
inquire(file=filename1, exist=exist_rap)
|
||||
IF (exist_rap) THEN
|
||||
OPEN(unit=21,file=filename1,form='formatted',status='old',iostat=ios)
|
||||
IF ( ios /= 0 ) THEN
|
||||
WRITE(6,'("error opening file with representations")')
|
||||
exist_rap=.false.
|
||||
GO TO 100
|
||||
ENDIF
|
||||
READ (21, plot_rap, iostat=ios)
|
||||
IF (nks_rap/=nks.or.nbnd_rap/=nbnd.or.ios/=0) THEN
|
||||
WRITE(6,'("file with representations not compatible with bands")')
|
||||
|
|
@ -91,6 +91,8 @@ PROGRAM plotband
|
|||
ENDIF
|
||||
ENDIF
|
||||
!
|
||||
100 CONTINUE
|
||||
!
|
||||
ALLOCATE (e(nbnd,nks))
|
||||
ALLOCATE (k(3,nks), e_in(nks), kx(nks), npoints(nks), high_symmetry(nks))
|
||||
ALLOCATE (is_in_range(nbnd))
|
||||
|
|
@ -105,7 +107,6 @@ PROGRAM plotband
|
|||
ENDIF
|
||||
!!!
|
||||
filename2=trim(filename)//".proj"
|
||||
exist_proj=.false.
|
||||
INQUIRE(file=filename2,exist=exist_proj)
|
||||
IF (exist_proj) THEN
|
||||
OPEN(UNIT=22, FILE=filename2, FORM='formatted', STATUS='old', IOSTAT=ios)
|
||||
|
|
@ -136,7 +137,6 @@ PROGRAM plotband
|
|||
ENDIF
|
||||
!!!
|
||||
|
||||
|
||||
high_symmetry=.false.
|
||||
|
||||
DO n=1,nks
|
||||
|
|
@ -225,7 +225,7 @@ PROGRAM plotband
|
|||
dxmod=sqrt ( (k(1,n)-k(1,n-1))**2 + &
|
||||
(k(2,n)-k(2,n-1))**2 + &
|
||||
(k(3,n)-k(3,n-1))**2 )
|
||||
IF (dxmod > 5*dxmod_save) THEN
|
||||
IF (dxmod >10*dxmod_save) THEN
|
||||
!
|
||||
! A big jump in dxmod is a sign that the point k(:,n) and k(:,n-1)
|
||||
! are quite distant and belong to two different lines. We put them on
|
||||
|
|
@ -238,7 +238,6 @@ PROGRAM plotband
|
|||
! same path.
|
||||
!
|
||||
kx(n) = kx(n-1) + dxmod
|
||||
dxmod_save = dxmod
|
||||
ELSE
|
||||
!
|
||||
! This is the case in which dxmod is almost zero. The two points coincide
|
||||
|
|
|
|||
|
|
@ -36,6 +36,7 @@ PROGRAM do_projwfc
|
|||
USE cell_base, ONLY : at, bg
|
||||
USE start_k, ONLY : k1, k2, k3, nk1, nk2, nk3
|
||||
USE lsda_mod, ONLY : lsda
|
||||
USE control_flags, ONLY : gamma_only
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
|
|
@ -46,7 +47,7 @@ PROGRAM do_projwfc
|
|||
REAL (DP) :: Emin, Emax, DeltaE, degauss1, ef_0
|
||||
INTEGER :: nks2, ngauss1, ios
|
||||
LOGICAL :: lwrite_overlaps, lbinary_data, needwf = .TRUE.
|
||||
LOGICAL :: lsym, kresolveddos, tdosinboxes, plotboxes, pawproj
|
||||
LOGICAL :: lsym, kresolveddos, tdosinboxes, plotboxes, pawproj, diag_basis
|
||||
INTEGER, PARAMETER :: N_MAX_BOXES = 999
|
||||
INTEGER :: n_proj_boxes, irmin(3,N_MAX_BOXES), irmax(3,N_MAX_BOXES)
|
||||
LOGICAL :: lgww !if .true. use GW QP energies from file bands.dat
|
||||
|
|
@ -54,7 +55,7 @@ PROGRAM do_projwfc
|
|||
NAMELIST / projwfc / outdir, prefix, ngauss, degauss, lsym, &
|
||||
Emin, Emax, DeltaE, filpdos, filproj, filowdin, lgww, &
|
||||
kresolveddos, tdosinboxes, n_proj_boxes, irmin, irmax, plotboxes, &
|
||||
lwrite_overlaps, lbinary_data, pawproj, lforcet, ef_0
|
||||
lwrite_overlaps, lbinary_data, pawproj, lforcet, ef_0, diag_basis
|
||||
!
|
||||
! initialise environment
|
||||
!
|
||||
|
|
@ -75,6 +76,7 @@ PROGRAM do_projwfc
|
|||
DeltaE = 0.01d0
|
||||
ngauss = 0
|
||||
lsym = .true.
|
||||
diag_basis = .false.
|
||||
degauss= 0.d0
|
||||
lgww = .false.
|
||||
pawproj= .false.
|
||||
|
|
@ -117,6 +119,7 @@ PROGRAM do_projwfc
|
|||
CALL mp_bcast( degauss1, ionode_id, intra_image_comm )
|
||||
CALL mp_bcast( DeltaE, ionode_id, intra_image_comm )
|
||||
CALL mp_bcast( lsym, ionode_id, intra_image_comm )
|
||||
CALL mp_bcast( diag_basis,ionode_id, intra_image_comm )
|
||||
CALL mp_bcast( Emin, ionode_id, intra_image_comm )
|
||||
CALL mp_bcast( Emax, ionode_id, intra_image_comm )
|
||||
CALL mp_bcast( lwrite_overlaps, ionode_id, intra_image_comm )
|
||||
|
|
@ -148,6 +151,12 @@ PROGRAM do_projwfc
|
|||
IF ( lforcet .AND. tdosinboxes ) CALL errore ('projwfc','incompatible options',3)
|
||||
IF ( lforcet .AND. lsym ) CALL errore ('projwfc','incompatible options',4)
|
||||
!
|
||||
IF (diag_basis) THEN
|
||||
IF ( pawproj ) CALL errore ('projwfc','diag_basis=.true. is not available for pawproj=.true.',1)
|
||||
IF ( noncolin ) CALL errore ('projwfc','diag_basis=.true. is not implemented for noncolin=.true.',1)
|
||||
IF ( gamma_only ) CALL errore ('projwfc','diag_basis=.true. is not implemented for gamma_only',1)
|
||||
ENDIF
|
||||
!
|
||||
! Tetrahedron method
|
||||
!
|
||||
IF ( ltetra .AND. degauss1==0.d0 ) THEN
|
||||
|
|
@ -210,7 +219,7 @@ PROGRAM do_projwfc
|
|||
ELSE IF ( pawproj ) THEN
|
||||
CALL projwave_paw ( )
|
||||
ELSE
|
||||
CALL projwave(filproj, filowdin, lsym, lwrite_overlaps)
|
||||
CALL projwave(filproj, filowdin, lsym, diag_basis, lwrite_overlaps)
|
||||
IF ( lforcet ) CALL force_theorem ( ef_0, filproj )
|
||||
ENDIF
|
||||
!
|
||||
|
|
@ -269,27 +278,42 @@ SUBROUTINE get_et_from_gww ( nbnd, et )
|
|||
ENDIF
|
||||
END SUBROUTINE get_et_from_gww
|
||||
!
|
||||
SUBROUTINE print_lowdin ( unit, nat, lmax_wfc, nspin, charges, charges_lm )
|
||||
SUBROUTINE print_lowdin ( unit, nat, lmax_wfc, nspin, diag_basis, charges, charges_lm )
|
||||
!
|
||||
USE kinds, ONLY : dp
|
||||
USE kinds, ONLY : DP
|
||||
USE io_global, ONLY : stdout, ionode
|
||||
USE klist, ONLY: nelec
|
||||
USE klist, ONLY : nelec
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
INTEGER, INTENT(IN) :: unit, nat, lmax_wfc, nspin
|
||||
LOGICAL, INTENT(IN) :: diag_basis
|
||||
REAL(DP), INTENT(in) :: charges (nat, 0:lmax_wfc, nspin )
|
||||
REAL(DP), INTENT(in), OPTIONAL :: charges_lm (nat, 0:lmax_wfc, 1:2*lmax_wfc+1, nspin )
|
||||
!
|
||||
INTEGER :: is, l, m, na
|
||||
REAL(DP) :: totcharge(2), psum
|
||||
CHARACTER (len=1) :: l_label(0:3)=(/'s','p','d','f'/)
|
||||
CHARACTER (len=7) :: lm_label(1:7,1:3)=reshape( (/ &
|
||||
CHARACTER (len=7) :: lm_label(1:7,1:3)
|
||||
CHARACTER (len=7) :: lm_label_global_frame(1:7,1:3)=reshape( (/ &
|
||||
'z ','x ','y ',' ',' ',' ',' ', &
|
||||
'z2 ','xz ','yz ','x2-y2 ','xy ',' ',' ', &
|
||||
'z3 ','xz2 ','yz2 ','zx2-zy2','xyz ','x3-3xy2','3yx2-y3' /), (/7,3/) )
|
||||
! TODO: think of a better way how to automatically label states in the diagonalized basis
|
||||
! (i.e. eg, t2g, etc.)
|
||||
CHARACTER (len=7) :: lm_label_diag(1:7,1:3)=reshape( (/ &
|
||||
'1 ','2 ','3 ',' ',' ',' ',' ', &
|
||||
'1 ','2 ','3 ','4 ','5 ',' ',' ', &
|
||||
'1 ','2 ','3 ','4 ','5 ','6 ','7 ' /), (/7,3/) )
|
||||
!
|
||||
IF ( ionode ) THEN
|
||||
!
|
||||
IF (diag_basis) THEN
|
||||
lm_label = lm_label_diag
|
||||
ELSE
|
||||
lm_label = lm_label_global_frame
|
||||
ENDIF
|
||||
!
|
||||
WRITE( unit, '(/"Lowdin Charges: "/)')
|
||||
!
|
||||
DO na = 1, nat
|
||||
|
|
@ -302,7 +326,7 @@ SUBROUTINE print_lowdin ( unit, nat, lmax_wfc, nspin, charges, charges_lm )
|
|||
IF (l /= 0 .AND. present(charges_lm)) THEN
|
||||
DO m = 1, 2*l+1
|
||||
WRITE( unit,'(A1,A,"=",F8.4,", ")',advance='no') &
|
||||
l_label(l), trim(lm_label(m,l)), charges_lm(na,l,m,1)
|
||||
l_label(l), trim(lm_label(m,l)), charges_lm(na,l,m,1)
|
||||
ENDDO
|
||||
ENDIF
|
||||
WRITE(unit,*)
|
||||
|
|
@ -697,7 +721,7 @@ SUBROUTINE sym_proj_nc ( proj0, proj_out )
|
|||
!
|
||||
END SUBROUTINE sym_proj_nc
|
||||
!-----------------------------------------------------------------------
|
||||
SUBROUTINE print_proj ( lmax_wfc, proj, lowdin_unit )
|
||||
SUBROUTINE print_proj ( lmax_wfc, proj, lowdin_unit, diag_basis )
|
||||
!-----------------------------------------------------------------------
|
||||
!
|
||||
USE kinds, ONLY : DP
|
||||
|
|
@ -715,6 +739,7 @@ SUBROUTINE print_proj ( lmax_wfc, proj, lowdin_unit )
|
|||
IMPLICIT NONE
|
||||
INTEGER, INTENT(in) :: lmax_wfc, lowdin_unit
|
||||
REAL(DP), INTENT(IN) :: proj(natomwfc,nbnd,nkstot)
|
||||
LOGICAL, INTENT(IN) :: diag_basis
|
||||
!
|
||||
INTEGER :: nspin0, nwfc, ibnd, i, j, ik, na, l, m
|
||||
INTEGER, ALLOCATABLE :: idx(:)
|
||||
|
|
@ -725,9 +750,10 @@ SUBROUTINE print_proj ( lmax_wfc, proj, lowdin_unit )
|
|||
CHARACTER (len=1) :: plus
|
||||
!
|
||||
INTERFACE
|
||||
SUBROUTINE print_lowdin ( unit, nat, lmax_wfc, nspin, charges, charges_lm )
|
||||
SUBROUTINE print_lowdin ( unit, nat, lmax_wfc, nspin, diag_basis, charges, charges_lm )
|
||||
IMPORT :: DP
|
||||
INTEGER, INTENT(IN) :: unit, nat, lmax_wfc, nspin
|
||||
LOGICAL, INTENT(IN) :: diag_basis
|
||||
REAL(DP), INTENT(in) :: charges (nat, 0:lmax_wfc, nspin )
|
||||
REAL(DP), INTENT(in), OPTIONAL :: charges_lm (nat, 0:lmax_wfc, 1:2*lmax_wfc+1, nspin )
|
||||
END SUBROUTINE print_lowdin
|
||||
|
|
@ -848,10 +874,10 @@ SUBROUTINE print_proj ( lmax_wfc, proj, lowdin_unit )
|
|||
ENDDO
|
||||
!
|
||||
IF ( nspin /= 4 ) THEN
|
||||
CALL print_lowdin ( lowdin_unit, nat, lmax_wfc, nspin, charges, charges_lm )
|
||||
CALL print_lowdin ( lowdin_unit, nat, lmax_wfc, nspin, diag_basis, charges, charges_lm )
|
||||
DEALLOCATE (charges_lm)
|
||||
ELSE
|
||||
CALL print_lowdin ( lowdin_unit, nat, lmax_wfc, nspin0, charges )
|
||||
CALL print_lowdin ( lowdin_unit, nat, lmax_wfc, nspin0, diag_basis, charges )
|
||||
END IF
|
||||
DEALLOCATE (charges)
|
||||
!
|
||||
|
|
@ -1093,7 +1119,7 @@ END FUNCTION compute_mj
|
|||
! projwave with distributed matrixes
|
||||
!
|
||||
!-----------------------------------------------------------------------
|
||||
SUBROUTINE projwave( filproj, filowdin, lsym, lwrite_ovp )
|
||||
SUBROUTINE projwave( filproj, filowdin, lsym, diag_basis, lwrite_ovp )
|
||||
!-----------------------------------------------------------------------
|
||||
!
|
||||
USE kinds, ONLY : DP
|
||||
|
|
@ -1108,16 +1134,17 @@ SUBROUTINE projwave( filproj, filowdin, lsym, lwrite_ovp )
|
|||
USE uspp, ONLY : nkb, vkb
|
||||
USE becmod, ONLY : bec_type, becp, calbec, allocate_bec_type, deallocate_bec_type
|
||||
USE io_files, ONLY : prefix, restart_dir, tmp_dir
|
||||
USE control_flags, ONLY : gamma_only, use_para_diag
|
||||
USE control_flags, ONLY : gamma_only, use_para_diag, io_level
|
||||
USE pw_restart_new,ONLY : read_collected_wfc
|
||||
USE wavefunctions, ONLY : evc
|
||||
!
|
||||
USE projections, ONLY: nlmchi, fill_nlmchi, proj, proj_aux, ovps_aux
|
||||
!
|
||||
USE io_files, ONLY: nd_nmbr
|
||||
USE io_files, ONLY: nd_nmbr, nwordatwfc
|
||||
USE mp, ONLY: mp_bcast
|
||||
USE mp_pools, ONLY: me_pool, root_pool, intra_pool_comm
|
||||
USE uspp_init, ONLY : init_us_2
|
||||
USE buffers, ONLY : open_buffer, save_buffer, get_buffer, close_buffer
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
|
|
@ -1125,6 +1152,7 @@ SUBROUTINE projwave( filproj, filowdin, lsym, lwrite_ovp )
|
|||
!
|
||||
CHARACTER (len=*), INTENT(IN) :: filproj, filowdin
|
||||
LOGICAL, INTENT(IN) :: lsym
|
||||
LOGICAL, INTENT(IN) :: diag_basis
|
||||
LOGICAL, INTENT(INOUT) :: lwrite_ovp
|
||||
!
|
||||
LOGICAL :: ionode_pool
|
||||
|
|
@ -1139,9 +1167,9 @@ SUBROUTINE projwave( filproj, filowdin, lsym, lwrite_ovp )
|
|||
REAL (DP), ALLOCATABLE ::roverlap_d(:,:)
|
||||
!
|
||||
INTEGER :: nksinit, nkslast
|
||||
LOGICAL :: freeswfcatom
|
||||
LOGICAL :: freeswfcatom, exst, lrotated
|
||||
!
|
||||
INTEGER :: iunaux, lowdin_unit
|
||||
INTEGER :: iunaux, lowdin_unit, iuwfc
|
||||
INTEGER, EXTERNAL :: find_free_unit
|
||||
CHARACTER(len=256) :: auxname
|
||||
!
|
||||
|
|
@ -1170,6 +1198,11 @@ SUBROUTINE projwave( filproj, filowdin, lsym, lwrite_ovp )
|
|||
CALL fill_nlmchi ( natomwfc, lmax_wfc )
|
||||
!
|
||||
ALLOCATE( proj (natomwfc, nbnd, nkstot) )
|
||||
IF (diag_basis) THEN
|
||||
iuwfc = find_free_unit()
|
||||
nwordatwfc = npwx*natomwfc*npol
|
||||
CALL open_buffer( iuwfc, 'wfcrot', nwordatwfc, io_level, exst )
|
||||
ENDIF
|
||||
!
|
||||
IF (.not. ALLOCATED(swfcatom)) THEN
|
||||
ALLOCATE(swfcatom (npwx*npol , natomwfc ) )
|
||||
|
|
@ -1340,6 +1373,12 @@ SUBROUTINE projwave( filproj, filowdin, lsym, lwrite_ovp )
|
|||
ENDIF
|
||||
DEALLOCATE( overlap_d )
|
||||
!
|
||||
! Save O^{-1/2} \hat S | phi_j> for a given k
|
||||
IF (diag_basis) THEN
|
||||
CALL save_buffer (wfcatom, nwordatwfc, iuwfc, ik)
|
||||
GOTO 100
|
||||
ENDIF
|
||||
!
|
||||
! make the projection <psi_i| O^{-1/2} \hat S | phi_j>,
|
||||
! symmetrize the projections if required
|
||||
!
|
||||
|
|
@ -1374,8 +1413,37 @@ SUBROUTINE projwave( filproj, filowdin, lsym, lwrite_ovp )
|
|||
DEALLOCATE (proj0)
|
||||
!
|
||||
ENDIF
|
||||
! on k-points
|
||||
ENDDO
|
||||
!
|
||||
100 CONTINUE
|
||||
!
|
||||
ENDDO ! ik
|
||||
!
|
||||
! Compute the projections in a local frame if requested
|
||||
!
|
||||
IF (diag_basis) THEN
|
||||
CALL rotate_basis (iuwfc, lrotated)
|
||||
ALLOCATE (proj0(natomwfc,nbnd))
|
||||
DO ik = 1, nks
|
||||
npw = ngk(ik)
|
||||
! Read the KSwavefunction evc at this k
|
||||
CALL read_collected_wfc (restart_dir(), ik, evc)
|
||||
! Read the rotated orbital wfcatom at this k
|
||||
CALL get_buffer (wfcatom, nwordatwfc, iuwfc, ik)
|
||||
! Calculate proj0 = <wfcatom|evc> at this k
|
||||
CALL calbec (npw, wfcatom, evc, proj0)
|
||||
IF (ionode_pool) WRITE( iunaux ) proj0
|
||||
! Symmetrization (lsym=.true.) must not be used here
|
||||
! if the rotation of orbitals was done because otherwise
|
||||
! the results will be wrong
|
||||
IF (lsym .AND. .NOT.lrotated) THEN
|
||||
CALL sym_proj_k (proj0, proj(:,:,ik))
|
||||
ELSE
|
||||
proj(:,:,ik)=abs(proj0(:,:))**2
|
||||
ENDIF
|
||||
ENDDO
|
||||
DEALLOCATE (proj0)
|
||||
CALL close_buffer (iuwfc, 'DELETE')
|
||||
ENDIF
|
||||
!
|
||||
DEALLOCATE (e)
|
||||
DEALLOCATE (wfcatom)
|
||||
|
|
@ -1402,7 +1470,7 @@ SUBROUTINE projwave( filproj, filowdin, lsym, lwrite_ovp )
|
|||
lowdin_unit = stdout
|
||||
END IF
|
||||
!
|
||||
CALL print_proj( lmax_wfc, proj, lowdin_unit )
|
||||
CALL print_proj( lmax_wfc, proj, lowdin_unit, diag_basis )
|
||||
!
|
||||
IF (TRIM(filowdin) /= ' ') CLOSE( unit=lowdin_unit )
|
||||
!
|
||||
|
|
@ -1715,3 +1783,364 @@ CONTAINS
|
|||
!
|
||||
END SUBROUTINE projwave
|
||||
!
|
||||
SUBROUTINE rotate_basis (iuwfc, lrotated)
|
||||
!
|
||||
!! This routine rotates the ortho-atomic orbitals to the basis
|
||||
!! where the occupation matrix is diagonal. This is useful e.g.
|
||||
!! for determining the eg and t2g states in chemical elements
|
||||
!! containing the d-type electrons.
|
||||
!!
|
||||
!! Input: wfcatom = O^{-1/2} \hat S | phi_j>
|
||||
!! Output: wfcatom = T O^{-1/2} \hat S | phi_j>
|
||||
!!
|
||||
!! here: T is the transformation matrix composed of the eigenvectors
|
||||
!! of the occupation matrix;
|
||||
!! O is the orbital overlap matrix;
|
||||
!! S is the ultrasoft/PAW operator;
|
||||
!! |phi_j> is the j-th atomic orbital.
|
||||
!!
|
||||
! Written by I. Timrov (September 2021).
|
||||
!
|
||||
USE kinds, ONLY : DP
|
||||
USE basis, ONLY : natomwfc
|
||||
USE wvfct, ONLY : nbnd, wg, npwx
|
||||
USE symm_base, ONLY : nsym, irt, d1, d2, d3
|
||||
USE projections, ONLY : nlmchi
|
||||
USE ions_base, ONLY : nat
|
||||
USE klist, ONLY : nks, ngk
|
||||
USE mp, ONLY : mp_sum
|
||||
USE mp_pools, ONLY : inter_pool_comm
|
||||
USE lsda_mod, ONLY : lsda, current_spin, nspin, isk
|
||||
USE io_global, ONLY : stdout
|
||||
USE pw_restart_new, ONLY : read_collected_wfc
|
||||
USE wavefunctions, ONLY : evc
|
||||
USE io_files, ONLY : restart_dir, nwordatwfc
|
||||
USE becmod, ONLY : calbec
|
||||
USE buffers, ONLY : save_buffer, get_buffer
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
INTEGER, INTENT(IN) :: iuwfc
|
||||
! unit from which to read wfcatom
|
||||
LOGICAL, INTENT(OUT) :: lrotated
|
||||
!
|
||||
INTEGER :: ibnd, nwfc, na, nb, l, m, m1, m2, m0, m00, &
|
||||
n, ik, is, isym, ldim, npw, ig
|
||||
COMPLEX(DP), ALLOCATABLE :: proj(:,:), proj_aux(:,:,:,:), f(:,:) , vet(:,:), &
|
||||
wfcatom_aux(:,:,:,:), wfcatomk_rot(:), &
|
||||
transformation_matrix(:,:,:,:,:), wfcatom(:,:)
|
||||
REAL(DP), ALLOCATABLE :: ns(:,:,:,:,:), nr(:,:,:,:,:), lambda(:)
|
||||
INTEGER, ALLOCATABLE :: n_max(:), orbital_quantum_number(:,:)
|
||||
LOGICAL, ALLOCATABLE :: diagonalize(:,:)
|
||||
INTEGER, PARAMETER :: nmax = 10, & ! max number of shells per atom
|
||||
mmax = 7 ! max number of m's per shell
|
||||
REAL(DP) :: psum
|
||||
!
|
||||
lrotated = .TRUE.
|
||||
!
|
||||
ALLOCATE (n_max(nat))
|
||||
ALLOCATE (orbital_quantum_number(nat,nmax))
|
||||
ALLOCATE (proj_aux(nat,nmax,mmax,nbnd))
|
||||
ALLOCATE (nr(nat,nmax,mmax,mmax,nspin))
|
||||
ALLOCATE (proj(natomwfc,nbnd))
|
||||
ALLOCATE (wfcatom(npwx,natomwfc))
|
||||
ALLOCATE (diagonalize(nat,nmax))
|
||||
nr = 0.0d0
|
||||
!
|
||||
DO ik = 1, nks
|
||||
!
|
||||
IF (lsda) current_spin = isk(ik)
|
||||
!
|
||||
npw = ngk(ik)
|
||||
!
|
||||
! Read the Kohn-Sham wavefunctions evc at this k
|
||||
CALL read_collected_wfc (restart_dir(), ik, evc)
|
||||
!
|
||||
! Read the orbitals wfcatom at this k
|
||||
CALL get_buffer (wfcatom, nwordatwfc, iuwfc, ik)
|
||||
!
|
||||
! Calculate proj = <wfcatom|evc> at this k
|
||||
CALL calbec (npw, wfcatom, evc, proj)
|
||||
!
|
||||
! Rewrite the arrays proj and wfcatomk in a different way
|
||||
! (in terms of n,l,m)
|
||||
!
|
||||
n_max(:) = 0
|
||||
orbital_quantum_number = -1
|
||||
proj_aux = (0.0d0, 0.0d0)
|
||||
DO nwfc = 1, natomwfc
|
||||
na= nlmchi(nwfc)%na
|
||||
n = nlmchi(nwfc)%n
|
||||
l = nlmchi(nwfc)%l
|
||||
m = nlmchi(nwfc)%m
|
||||
n_max(na) = MAX(n,n_max(na))
|
||||
orbital_quantum_number(na,n) = l
|
||||
DO ibnd = 1, nbnd
|
||||
proj_aux(na,n,m,ibnd) = proj(nwfc,ibnd)
|
||||
ENDDO
|
||||
ENDDO
|
||||
!
|
||||
! Compute the occupation matrix
|
||||
!
|
||||
DO na = 1, nat
|
||||
! n are the shells of atom na
|
||||
DO n = 1, n_max(na)
|
||||
l = orbital_quantum_number(na,n)
|
||||
ldim = 2*l+1
|
||||
DO m1 = 1, ldim
|
||||
DO m2 = 1, ldim
|
||||
DO ibnd = 1, nbnd
|
||||
nr(na,n,m1,m2,current_spin) = nr(na,n,m1,m2,current_spin) + &
|
||||
wg(ibnd,ik) * &
|
||||
DBLE(proj_aux(na,n,m2,ibnd) * &
|
||||
CONJG(proj_aux(na,n,m1,ibnd)))
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
CALL mp_sum( nr, inter_pool_comm )
|
||||
!
|
||||
DEALLOCATE (proj)
|
||||
DEALLOCATE (proj_aux)
|
||||
ALLOCATE (ns(nat,nmax,mmax,mmax,nspin))
|
||||
ns = 0.0d0
|
||||
!
|
||||
! Symmetrization
|
||||
!
|
||||
CALL d_matrix (d1, d2, d3)
|
||||
DO na = 1, nat
|
||||
DO n = 1, n_max(na)
|
||||
l = orbital_quantum_number(na,n)
|
||||
ldim = 2*l+1
|
||||
DO is = 1, nspin
|
||||
DO m1 = 1, ldim
|
||||
DO m2 = 1, ldim
|
||||
DO isym = 1, nsym
|
||||
nb = irt (isym, na)
|
||||
DO m0 = 1, ldim
|
||||
DO m00 = 1, ldim
|
||||
IF (l == 0) THEN
|
||||
ns(na,n,m1,m2,is) = ns(na,n,m1,m2,is) + &
|
||||
nr(nb,n,m0,m00,is) / nsym
|
||||
ELSEIF (l == 1) THEN
|
||||
ns(na,n,m1,m2,is) = ns(na,n,m1,m2,is) + &
|
||||
d1(m0 ,m1,isym) * nr(nb,n,m0,m00,is) * &
|
||||
d1(m00,m2,isym) / nsym
|
||||
ELSEIF (l == 2) THEN
|
||||
ns(na,n,m1,m2,is) = ns(na,n,m1,m2,is) + &
|
||||
d2(m0 ,m1,isym) * nr(nb,n,m0,m00,is) * &
|
||||
d2(m00,m2,isym) / nsym
|
||||
ELSEIF (l == 3) THEN
|
||||
ns(na,n,m1,m2,is) = ns(na,n,m1,m2,is) + &
|
||||
d3(m0 ,m1,isym) * nr(nb,n,m0,m00,is) * &
|
||||
d3(m00,m2,isym) / nsym
|
||||
ELSE
|
||||
CALL errore( 'rotate_basis', &
|
||||
'angular momentum not implemented', &
|
||||
ABS(l) )
|
||||
ENDIF
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
!
|
||||
DEALLOCATE (nr)
|
||||
!
|
||||
! Now we make the matrix ns strictly Hermitean
|
||||
!
|
||||
DO na = 1, nat
|
||||
DO n = 1, n_max(na)
|
||||
l = orbital_quantum_number(na,n)
|
||||
ldim = 2*l+1
|
||||
DO is = 1, nspin
|
||||
DO m1 = 1, ldim
|
||||
DO m2 = m1, ldim
|
||||
psum = ABS( ns(na,n,m1,m2,is) - ns(na,n,m2,m1,is) )
|
||||
IF (psum > 1.d-10) THEN
|
||||
WRITE( stdout, * ) na, n, m1, m2, is
|
||||
WRITE( stdout, * ) ns(na,n,m1,m2,is)
|
||||
WRITE( stdout, * ) ns(na,n,m2,m1,is)
|
||||
CALL errore( 'rotate_basis', 'non Hermitean matrix', 1 )
|
||||
ELSE
|
||||
ns(na,n,m1,m2,is) = 0.5d0 * (ns(na,n,m1,m2,is) + &
|
||||
ns(na,n,m2,m1,is) )
|
||||
ns(na,n,m2,m1,is) = ns(na,n,m1,m2,is)
|
||||
ENDIF
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
!
|
||||
! Before diagonalizng the occupation matrix we need to check
|
||||
! whether there are non-zero off-diagonal matrix elements. If the
|
||||
! matrix is already diagonal, then we do not diagonalize it.
|
||||
!
|
||||
diagonalize(:,:) = .FALSE.
|
||||
DO na = 1, nat
|
||||
DO n = 1, n_max(na)
|
||||
l = orbital_quantum_number(na,n)
|
||||
IF (l>0) THEN
|
||||
ldim = 2*l+1
|
||||
DO is = 1, nspin
|
||||
DO m1 = 1, ldim-1
|
||||
DO m2 = m1+1, ldim
|
||||
! If any off-diagonal element is non-zero then proceed
|
||||
IF (ABS(ns(na,n,m1,m2,is)) > 1.d-3) THEN
|
||||
diagonalize(na,n) = .TRUE.
|
||||
GO TO 10
|
||||
ENDIF
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDIF
|
||||
10 CONTINUE
|
||||
ENDDO
|
||||
ENDDO
|
||||
!
|
||||
! Diagonalization of the occupation matrix ns
|
||||
!
|
||||
ALLOCATE (transformation_matrix(nat,nmax,mmax,mmax,nspin))
|
||||
DO na = 1, nat
|
||||
WRITE( stdout,'(/5x,21("-")," ATOM ",i4,1x,22("-"))') na
|
||||
DO n = 1, n_max(na)
|
||||
l = orbital_quantum_number(na,n)
|
||||
ldim = 2*l+1
|
||||
WRITE( stdout,'(/5x,"Orbital quantum number l = ", i1)') l
|
||||
ALLOCATE (f(ldim,ldim), vet(ldim,ldim), lambda(ldim))
|
||||
DO is = 1, nspin
|
||||
IF (nspin /= 1) WRITE( stdout,'(5x,"SPIN ",i2)') is
|
||||
DO m1 = 1, ldim
|
||||
DO m2 = 1, ldim
|
||||
f(m1,m2) = ns(na,n,m1,m2,is)
|
||||
ENDDO
|
||||
ENDDO
|
||||
WRITE( stdout,'(5x,"occupation matrix ns (before diag.):")')
|
||||
DO m1 = 1, ldim
|
||||
WRITE( stdout,'(5x,7f7.3)') ( DBLE(ns(na,n,m1,m2,is)), m2=1, ldim )
|
||||
ENDDO
|
||||
IF (diagonalize(na,n)) THEN
|
||||
! Diagonalize ns
|
||||
CALL cdiagh( ldim, f, ldim, lambda, vet )
|
||||
DO m1 = 1, ldim
|
||||
DO m2 = 1, ldim
|
||||
transformation_matrix(na,n,m1,m2,is) = vet(m1,m2)
|
||||
ENDDO
|
||||
ENDDO
|
||||
ELSE
|
||||
! Do not diagonalize ns
|
||||
DO m1 = 1, ldim
|
||||
lambda(m1) = f(m1,m1)
|
||||
ENDDO
|
||||
transformation_matrix(na,n,:,:,is) = (0.0d0, 0.0d0)
|
||||
DO m1 = 1, ldim
|
||||
transformation_matrix(na,n,m1,m1,is) = (1.0d0, 0.d0)
|
||||
ENDDO
|
||||
ENDIF
|
||||
WRITE( stdout,'(5x,"eigenvalues:")')
|
||||
WRITE( stdout,'(5x,7f7.3)') (lambda(m1), m1=1, ldim)
|
||||
WRITE( stdout,'(5x,"eigenvectors (columns):")')
|
||||
DO m1 = 1, ldim
|
||||
WRITE( stdout,'(5x,7f7.3)') ( DBLE(transformation_matrix(na,n,m1,m2,is)), m2=1, ldim )
|
||||
ENDDO
|
||||
ENDDO
|
||||
DEALLOCATE (f, vet, lambda)
|
||||
ENDDO
|
||||
ENDDO
|
||||
!
|
||||
IF (.NOT. ANY(diagonalize(:,:))) THEN
|
||||
WRITE( stdout,'(/5x,"All occupation matrices are already diagonal. No rotation will be performed!")')
|
||||
lrotated = .FALSE.
|
||||
GO TO 11
|
||||
ENDIF
|
||||
!
|
||||
WRITE( stdout,'(/5x,"Rotating the orbitals to the diagonal representation of ns...")')
|
||||
!
|
||||
! Rotate the orbitals using the transformation matrix composed of
|
||||
! the eigenvectors of the occupation matrix
|
||||
!
|
||||
ALLOCATE (wfcatom_aux(npwx,nat,nmax,mmax))
|
||||
DO ik = 1, nks
|
||||
!
|
||||
npw = ngk(ik)
|
||||
!
|
||||
IF (lsda) current_spin = isk(ik)
|
||||
!
|
||||
! Read the orbitals wfcatom at this k
|
||||
CALL get_buffer (wfcatom, nwordatwfc, iuwfc, ik)
|
||||
!
|
||||
! Rewrite the array wfcatom in a different way (in terms of na,n,m)
|
||||
!
|
||||
DO nwfc = 1, natomwfc
|
||||
na= nlmchi(nwfc)%na
|
||||
n = nlmchi(nwfc)%n
|
||||
m = nlmchi(nwfc)%m
|
||||
DO ig = 1, npw
|
||||
wfcatom_aux(ig,na,n,m) = wfcatom(ig,nwfc)
|
||||
ENDDO
|
||||
ENDDO
|
||||
!
|
||||
nwfc = 0
|
||||
wfcatom(:,:) = (0.0d0, 0.0d0)
|
||||
DO na = 1, nat
|
||||
DO n = 1, n_max(na)
|
||||
l = orbital_quantum_number(na,n)
|
||||
ldim = 2*l+1
|
||||
!
|
||||
! Rotate the orbitals
|
||||
!
|
||||
ALLOCATE (wfcatomk_rot(ldim))
|
||||
DO ig = 1, npw
|
||||
wfcatomk_rot(:) = (0.0d0, 0.0d0)
|
||||
DO m1 = 1, ldim
|
||||
DO m2 = 1, ldim
|
||||
wfcatomk_rot(m1) = wfcatomk_rot(m1) + &
|
||||
transformation_matrix(na,n,m2,m1,current_spin) * &
|
||||
wfcatom_aux(ig,na,n,m2)
|
||||
ENDDO
|
||||
ENDDO
|
||||
DO m = 1, ldim
|
||||
wfcatom_aux(ig,na,n,m) = wfcatomk_rot(m)
|
||||
ENDDO
|
||||
ENDDO
|
||||
DEALLOCATE (wfcatomk_rot)
|
||||
!
|
||||
! Copy wfcatom_aux to the original array wfcatom
|
||||
!
|
||||
DO m = 1, ldim
|
||||
nwfc = nwfc + 1
|
||||
DO ig = 1, npw
|
||||
wfcatom(ig,nwfc) = wfcatom_aux(ig,na,n,m)
|
||||
ENDDO
|
||||
ENDDO
|
||||
!
|
||||
ENDDO
|
||||
ENDDO
|
||||
!
|
||||
! Write the rotated orbitals to file
|
||||
CALL save_buffer (wfcatom, nwordatwfc, iuwfc, ik)
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
DEALLOCATE (wfcatom_aux)
|
||||
!
|
||||
11 CONTINUE
|
||||
!
|
||||
DEALLOCATE (transformation_matrix)
|
||||
DEALLOCATE (n_max)
|
||||
DEALLOCATE (orbital_quantum_number)
|
||||
DEALLOCATE (ns)
|
||||
DEALLOCATE (wfcatom)
|
||||
DEALLOCATE (diagonalize)
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE rotate_basis
|
||||
|
|
|
|||
|
|
@ -3583,7 +3583,6 @@ SUBROUTINE write_kih (kih_file_name, vxc_hybrid_file_name, diag_nmin, diag_nmax,
|
|||
USE ions_base, ONLY : nat, ityp, ntyp => nsp
|
||||
USE wvfct, ONLY: npwx, current_k !FZ:
|
||||
USE uspp_param, ONLY: upf, nh !FZ:
|
||||
USE spin_orb, ONLY: lspinorb ,domag !FZ: added domag
|
||||
USE becmod, ONLY : bec_type, becp, calbec, &
|
||||
allocate_bec_type, deallocate_bec_type
|
||||
USE fft_base, ONLY : dffts !FZ: test
|
||||
|
|
|
|||
|
|
@ -13,7 +13,7 @@ CONTAINS
|
|||
nspin, nelec, ef, xk, wk, et, projs, ovps )
|
||||
!-----------------------------------------------------------------------
|
||||
USE kinds, ONLY : dp
|
||||
USE xmltools, ONLY : xml_openfile, xml_closefile, xmlr_readtag,&
|
||||
USE xmltools, ONLY : xml_open_file, xml_closefile, xmlr_readtag,&
|
||||
xmlr_opentag, xmlr_closetag, get_attr
|
||||
!
|
||||
IMPLICIT NONE
|
||||
|
|
@ -38,7 +38,7 @@ CONTAINS
|
|||
CALL infomsg ('read_xml_proj', 'xml data file not found')
|
||||
END IF
|
||||
!
|
||||
iun = xml_openfile (filename)
|
||||
iun = xml_open_file (filename)
|
||||
IF ( iun == -1 ) THEN
|
||||
ierr = 2
|
||||
CALL infomsg ('read_xml_proj', 'xml data file not readable')
|
||||
|
|
|
|||
|
|
@ -29,7 +29,6 @@ SUBROUTINE sum_band_kin(kin_r)
|
|||
USE uspp_param, ONLY : upf, nh, nhm
|
||||
USE wavefunctions, ONLY : evc, psic, psic_nc
|
||||
USE noncollin_module, ONLY : noncolin, npol, nspin_mag
|
||||
USE spin_orb, ONLY : lspinorb, fcoef
|
||||
USE wvfct, ONLY : nbnd, npwx, wg, et
|
||||
USE mp_pools, ONLY : inter_pool_comm
|
||||
USE mp_bands, ONLY : inter_bgrp_comm, intra_bgrp_comm, nbgrp
|
||||
|
|
|
|||
|
|
@ -16,7 +16,7 @@ SUBROUTINE write_xml_proj (filename, projs, lwrite_ovp, ovps )
|
|||
USE lsda_mod, ONLY : nspin
|
||||
USE ener, ONLY : ef
|
||||
USE wvfct, ONLY : et, nbnd
|
||||
USE xmltools, ONLY : xml_openfile, xml_closefile, xmlw_writetag,&
|
||||
USE xmltools, ONLY : xml_open_file, xml_closefile, xmlw_writetag,&
|
||||
xmlw_opentag, xmlw_closetag, add_attr
|
||||
IMPLICIT NONE
|
||||
|
||||
|
|
@ -29,7 +29,7 @@ SUBROUTINE write_xml_proj (filename, projs, lwrite_ovp, ovps )
|
|||
INTEGER :: ik, ik_eff, is, nwfc, ibnd, nspin_lsda, num_k_points
|
||||
!
|
||||
!
|
||||
iunpun = xml_openfile ( TRIM( restart_dir() )//TRIM(filename) )
|
||||
iunpun = xml_open_file ( TRIM( restart_dir() )//TRIM(filename) )
|
||||
IF ( iunpun == -1 ) RETURN
|
||||
!
|
||||
nspin_lsda = 1
|
||||
|
|
|
|||
|
|
@ -22,8 +22,7 @@ SUBROUTINE atomic_wfc( ik, wfcatom )
|
|||
USE wvfct, ONLY : npwx
|
||||
USE uspp_param, ONLY : upf, nwfcm
|
||||
USE noncollin_module, ONLY : noncolin, npol, angle1, angle2
|
||||
USE spin_orb, ONLY : lspinorb, rot_ylm, fcoef, lmaxx, domag, &
|
||||
starting_spin_angle
|
||||
USE spin_orb, ONLY : rot_ylm, lmaxx, domag, starting_spin_angle
|
||||
!
|
||||
implicit none
|
||||
INTEGER, INTENT(IN) :: ik
|
||||
|
|
|
|||
|
|
@ -22,8 +22,7 @@ SUBROUTINE atomic_wfc_gpu( ik, wfcatom_d )
|
|||
USE wvfct, ONLY : npwx
|
||||
USE uspp_param, ONLY : upf, nwfcm
|
||||
USE noncollin_module, ONLY : noncolin, npol, angle1, angle2
|
||||
USE spin_orb, ONLY : lspinorb, rot_ylm, fcoef, lmaxx, domag, &
|
||||
starting_spin_angle
|
||||
USE spin_orb, ONLY : rot_ylm, lmaxx, domag, starting_spin_angle
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
|
|
|
|||
|
|
@ -158,7 +158,7 @@ SUBROUTINE force_ew( alat, nat, ntyp, ityp, zv, at, bg, tau, omega, &
|
|||
IF ( mykey > 0 ) GOTO 100
|
||||
rmax = 5.d0 / (SQRT(alpha) * alat)
|
||||
!
|
||||
! with this choice terms up to ZiZj*erfc(5) are counted (erfc(5)=2x10^-1
|
||||
! with this choice terms up to ZiZj*erfc(5) are counted (erfc(5)=2x10^-12)
|
||||
!
|
||||
!$omp parallel do default(none) shared(na_s, na_e, nat, at, bg, ityp, zv, alpha, forceion, alat, rmax, tau)&
|
||||
!$omp &private(nb, dtau, nrm, r, r2, rr, fact)
|
||||
|
|
|
|||
|
|
@ -24,7 +24,6 @@ SUBROUTINE force_us( forcenl )
|
|||
USE symme, ONLY : symvector
|
||||
USE wavefunctions, ONLY : evc
|
||||
USE noncollin_module, ONLY : npol, noncolin
|
||||
USE spin_orb, ONLY : lspinorb
|
||||
USE io_files, ONLY : iunwfc, nwordwfc
|
||||
USE buffers, ONLY : get_buffer
|
||||
USE becmod, ONLY : calbec, becp, bec_type, allocate_bec_type, &
|
||||
|
|
|
|||
|
|
@ -25,7 +25,6 @@ SUBROUTINE force_us_gpu( forcenl )
|
|||
USE wavefunctions, ONLY : evc
|
||||
USE wavefunctions_gpum, ONLY : evc_d, using_evc, using_evc_d
|
||||
USE noncollin_module, ONLY : npol, noncolin
|
||||
USE spin_orb, ONLY : lspinorb
|
||||
USE io_files, ONLY : iunwfc, nwordwfc
|
||||
USE buffers, ONLY : get_buffer
|
||||
USE becmod, ONLY : calbec, becp, bec_type, allocate_bec_type, &
|
||||
|
|
|
|||
|
|
@ -37,7 +37,6 @@ SUBROUTINE newq_gpu(vr,deeq_d,skip_vltot)
|
|||
USE control_flags, ONLY : gamma_only
|
||||
USE wavefunctions, ONLY : psic
|
||||
USE wavefunctions_gpum, ONLY : psic_d
|
||||
USE spin_orb, ONLY : lspinorb, domag
|
||||
USE noncollin_module, ONLY : nspin_mag
|
||||
USE mp_bands, ONLY : intra_bgrp_comm
|
||||
USE mp_pools, ONLY : inter_pool_comm
|
||||
|
|
|
|||
|
|
@ -1682,7 +1682,6 @@ MODULE paw_onecenter
|
|||
!! potential in the spherical basis. It receives as input the charge
|
||||
!! density and its variation.
|
||||
!
|
||||
USE spin_orb, ONLY : domag
|
||||
USE noncollin_module, ONLY : nspin_mag
|
||||
USE lsda_mod, ONLY : nspin
|
||||
USE atom, ONLY : g => rgrid
|
||||
|
|
|
|||
|
|
@ -300,8 +300,6 @@ SUBROUTINE atomic_wfc_nc_updown( ik, wfcatom )
|
|||
USE wvfct, ONLY : npwx, nbnd
|
||||
USE uspp_param, ONLY : upf, nwfcm
|
||||
USE noncollin_module, ONLY : noncolin, npol, angle1, angle2
|
||||
USE spin_orb, ONLY : lspinorb, rot_ylm, fcoef, domag, &
|
||||
starting_spin_angle
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
|
|
|
|||
|
|
@ -33,7 +33,7 @@ SUBROUTINE sum_band()
|
|||
USE uspp_param, ONLY : nh, nhm
|
||||
USE wavefunctions, ONLY : evc, psic, psic_nc
|
||||
USE noncollin_module, ONLY : noncolin, npol, nspin_mag
|
||||
USE spin_orb, ONLY : lspinorb, domag, fcoef
|
||||
USE spin_orb, ONLY : domag
|
||||
USE wvfct, ONLY : nbnd, npwx, wg, et, btype
|
||||
USE mp_pools, ONLY : inter_pool_comm
|
||||
USE mp_bands, ONLY : inter_bgrp_comm, intra_bgrp_comm, nbgrp
|
||||
|
|
|
|||
|
|
@ -36,7 +36,7 @@ SUBROUTINE sum_band_gpu()
|
|||
USE uspp_param, ONLY : upf, nh, nhm
|
||||
USE wavefunctions, ONLY : evc, psic
|
||||
USE noncollin_module, ONLY : noncolin, npol, nspin_mag
|
||||
USE spin_orb, ONLY : lspinorb, domag, fcoef
|
||||
USE spin_orb, ONLY : domag
|
||||
USE wvfct, ONLY : nbnd, npwx, wg, et, btype
|
||||
USE mp_pools, ONLY : inter_pool_comm
|
||||
USE mp_bands, ONLY : inter_bgrp_comm, intra_bgrp_comm, nbgrp
|
||||
|
|
|
|||
|
|
@ -131,7 +131,7 @@ SUBROUTINE write_ns
|
|||
!
|
||||
CALL cdiagh( ldim, f, ldim, lambda, vet )
|
||||
!
|
||||
IF (nspin /= 1) WRITE( stdout,'(5x"SPIN ",i2)') is
|
||||
IF (nspin /= 1) WRITE( stdout,'(5x,"SPIN ",i2)') is
|
||||
WRITE( stdout,'(5x,"eigenvalues:")')
|
||||
WRITE( stdout,'(5x,7f7.3)') (lambda(m1), m1=1, ldim)
|
||||
!
|
||||
|
|
@ -191,7 +191,7 @@ SUBROUTINE write_ns
|
|||
!
|
||||
CALL cdiagh(ldim, f, ldim, lambda, vet)
|
||||
!
|
||||
IF (nspin /= 1) WRITE( stdout,'(5x"SPIN ",i2)') is
|
||||
IF (nspin /= 1) WRITE( stdout,'(5x,"SPIN ",i2)') is
|
||||
WRITE( stdout,'(5x,"eigenvalues:")')
|
||||
WRITE( stdout,'(5x,7f7.3)') (lambda(m1), m1=1, ldim)
|
||||
!
|
||||
|
|
@ -584,7 +584,7 @@ SUBROUTINE write_nsg
|
|||
!
|
||||
CALL cdiagh(ldim1, f, ldim1, lambda, vet)
|
||||
!
|
||||
IF (nspin /= 1) WRITE( stdout,'(5x"SPIN ",i2)') is
|
||||
IF (nspin /= 1) WRITE( stdout,'(5x,"SPIN ",i2)') is
|
||||
WRITE( stdout,'(5x,"eigenvalues:")')
|
||||
WRITE( stdout,'(5x,7f7.3)') (lambda(m1), m1=1, ldim1)
|
||||
!
|
||||
|
|
|
|||
|
|
@ -28,7 +28,6 @@ SUBROUTINE lr_apply_liouvillian_eels ( evc1, evc1_new, interaction )
|
|||
USE noncollin_module, ONLY : noncolin, npol, nspin_mag
|
||||
USE uspp, ONLY : okvan
|
||||
USE mp_bands, ONLY : ntask_groups, me_bgrp
|
||||
USE spin_orb, ONLY : domag
|
||||
USE buffers, ONLY : get_buffer
|
||||
USE qpoint, ONLY : ikks, ikqs, nksq
|
||||
USE eqv, ONLY : evq, dpsi, dvpsi
|
||||
|
|
|
|||
|
|
@ -35,7 +35,7 @@ SUBROUTINE dgcxc_unpol( length, r_in, s2_in, vrrx, vsrx, vssx, vrrc, vsrc, vssc
|
|||
!! This routine computes the derivative of the exchange and correlation
|
||||
!! potentials of GGA family.
|
||||
!
|
||||
USE qe_drivers_gga, ONLY: gcxc
|
||||
USE qe_drivers_gga, ONLY: gcxc, gcxc_beef
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
|
|
@ -92,6 +92,9 @@ SUBROUTINE dgcxc_unpol( length, r_in, s2_in, vrrx, vsrx, vssx, vrrc, vsrc, vssc
|
|||
!
|
||||
CALL gcxc( length*4, raux, s2aux, sx, sc, v1x, v2x, v1c, v2c )
|
||||
!
|
||||
IF ( igcx==43 .OR. igcc==14 ) CALL gcxc_beef( length*4, raux, s2aux, &
|
||||
sx, sc, v1x, v2x, v1c, v2c )
|
||||
!
|
||||
! ... to avoid NaN in the next operations
|
||||
WHERE( r_in<=small .OR. s2_in<=small )
|
||||
dr = 1._DP ; ds = 1._DP ; s = 1._DP
|
||||
|
|
@ -126,7 +129,7 @@ SUBROUTINE dgcxc_spin( length, r_in, g_in, vrrx, vrsx, vssx, vrrc, vrsc, &
|
|||
!! This routine computes the derivative of the exchange and correlation
|
||||
!! potentials in the spin-polarized case.
|
||||
!
|
||||
USE qe_drivers_gga, ONLY: gcx_spin, gcc_spin
|
||||
USE qe_drivers_gga, ONLY: gcx_spin, gcc_spin, gcx_spin_beef, gcc_spin_beef
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
|
|
@ -236,7 +239,8 @@ SUBROUTINE dgcxc_spin( length, r_in, g_in, vrrx, vrsx, vssx, vrrc, vrsc, &
|
|||
raux(i8:f8,:) = r ; s2aux(i8:f8,:) = (s-dsdw)**2
|
||||
!
|
||||
!
|
||||
CALL gcx_spin( length*8, raux, s2aux, sx, v1x, v2x )
|
||||
IF ( igcx/=43 ) CALL gcx_spin( length*8, raux, s2aux, sx, v1x, v2x )
|
||||
IF ( igcx==43 ) CALL gcx_spin_beef( length*8, raux, s2aux, sx, v1x, v2x )
|
||||
!
|
||||
! ... up
|
||||
vrrx(:,1) = 0.5_DP * (v1x(i1:f1,1) - v1x(i2:f2,1)) / drup(:,1)
|
||||
|
|
@ -307,7 +311,8 @@ SUBROUTINE dgcxc_spin( length, r_in, g_in, vrrx, vrsx, vssx, vrrc, vrsc, &
|
|||
rtaux(i5:f5) = rt ; s2taux(i5:f5) = s2t ; zetaux(i5:f5) = zeta+dz
|
||||
rtaux(i6:f6) = rt ; s2taux(i6:f6) = s2t ; zetaux(i6:f6) = zeta-dz
|
||||
!
|
||||
CALL gcc_spin( length*6, rtaux, zetaux, s2taux, sc, v1c, v2c )
|
||||
IF ( igcc/=14 ) CALL gcc_spin( length*6, rtaux, zetaux, s2taux, sc, v1c, v2c )
|
||||
IF ( igcc==14 ) CALL gcc_spin_beef( length*6, rtaux, zetaux, s2taux, sc, v1c, v2c )
|
||||
!
|
||||
vrrc(:,1) = 0.5_DP * (v1c(i1:f1,1) - v1c(i2:f2,1)) / dr * null_v(:,1)
|
||||
vrrc(:,2) = 0.5_DP * (v1c(i1:f1,2) - v1c(i2:f2,2)) / dr * null_v(:,1)
|
||||
|
|
|
|||
|
|
@ -25,14 +25,15 @@ MODULE qe_drivers_gga
|
|||
!
|
||||
PRIVATE
|
||||
!
|
||||
PUBLIC :: gcxc, gcx_spin, gcc_spin, gcc_spin_more
|
||||
PUBLIC :: gcxc, gcx_spin, gcc_spin, gcc_spin_more, gcxc_beef, gcx_spin_beef, &
|
||||
gcc_spin_beef
|
||||
!
|
||||
!
|
||||
CONTAINS
|
||||
!
|
||||
!-----------------------------------------------------------------------
|
||||
SUBROUTINE gcxc( length, rho_in, grho_in, sx_out, sc_out, v1x_out, &
|
||||
v2x_out, v1c_out, v2c_out )
|
||||
v2x_out, v1c_out, v2c_out )
|
||||
!---------------------------------------------------------------------
|
||||
!! Gradient corrections for exchange and correlation - Hartree a.u.
|
||||
!! See comments at the beginning of module for implemented cases
|
||||
|
|
@ -81,10 +82,6 @@ SUBROUTINE gcxc( length, rho_in, grho_in, sx_out, sc_out, v1x_out, &
|
|||
!
|
||||
!
|
||||
#if defined(_OPENACC)
|
||||
!
|
||||
IF (igcx==43 .OR. igcc==14) CALL xclib_error( 'gcxc', 'BEEF not available with&
|
||||
& OpenACC enabled', 1 )
|
||||
!
|
||||
!$acc data copyin(rho_in,grho_in), copyout(sx_out,sc_out,v1x_out,v2x_out,v1c_out,v2c_out)
|
||||
!$acc parallel loop
|
||||
#endif
|
||||
|
|
@ -301,13 +298,6 @@ SUBROUTINE gcxc( length, rho_in, grho_in, sx_out, sc_out, v1x_out, &
|
|||
v2x = (1.0_DP - exx_fraction) * v2x
|
||||
ENDIF
|
||||
!
|
||||
#if !defined(_OPENACC)
|
||||
CASE( 43 ) ! 'beefx' --- BEEF unavailable with OpenACC-- Will be enabled soon
|
||||
! last parameter = 0 means do not add LDA (=Slater) exchange
|
||||
! (espresso) will add it itself
|
||||
CALL beefx(rho, grho, sx, v1x, v2x, 0)
|
||||
#endif
|
||||
!
|
||||
CASE( 44 ) ! 'RPBE'
|
||||
!
|
||||
CALL pbex( rho, grho, 8, sx, v1x, v2x )
|
||||
|
|
@ -379,13 +369,6 @@ SUBROUTINE gcxc( length, rho_in, grho_in, sx_out, sc_out, v1x_out, &
|
|||
v2c = 0.871_DP * v2c
|
||||
ENDIF
|
||||
!
|
||||
#if !defined(_OPENACC)
|
||||
CASE( 14 ) ! BEEF unavailable with OpenACC-- Will be enabled soon
|
||||
! last parameter 0 means: do not add lda contributions
|
||||
! espresso will do that itself
|
||||
call beeflocalcorr(rho, grho, sc, v1c, v2c, 0)
|
||||
#endif
|
||||
!
|
||||
CASE DEFAULT
|
||||
!
|
||||
sc = 0.0_DP
|
||||
|
|
@ -399,14 +382,12 @@ SUBROUTINE gcxc( length, rho_in, grho_in, sx_out, sc_out, v1x_out, &
|
|||
v2x_out(ir) = v2x ; v2c_out(ir) = v2c
|
||||
!
|
||||
ENDDO
|
||||
#if defined(_OPENMP) && !defined(_OPENACC)
|
||||
#if defined(_OPENACC)
|
||||
!$acc end data
|
||||
#else
|
||||
!$omp end do
|
||||
!$omp end parallel
|
||||
#endif
|
||||
#if defined(_OPENACC)
|
||||
!$acc end data
|
||||
#endif
|
||||
!
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
|
|
@ -462,14 +443,9 @@ SUBROUTINE gcx_spin( length, rho_in, grho2_in, sx_tot, v1x_out, v2x_out )
|
|||
sx_tot = 0.0_DP
|
||||
!
|
||||
#if defined(_OPENACC)
|
||||
!
|
||||
IF (igcx==43) CALL xclib_error( 'gcx_spin', 'BEEF not available with&
|
||||
& OpenACC enabled', 1 )
|
||||
!
|
||||
!$acc data copyin(rho_in, grho2_in), copyout(sx_tot, v1x_out, v2x_out)
|
||||
!$acc parallel loop
|
||||
#endif
|
||||
#if defined(_OPENMP) && !defined(_OPENACC)
|
||||
#else
|
||||
!$omp parallel if(ntids==1) default(none) &
|
||||
!$omp private( rho_up, rho_dw, grho2_up, grho2_dw, rnull_up, rnull_dw, &
|
||||
!$omp sx_up, sx_dw, sxsr_up, sxsr_dw, v1xsr_up, v1xsr_dw, &
|
||||
|
|
@ -480,7 +456,6 @@ SUBROUTINE gcx_spin( length, rho_in, grho2_in, sx_tot, v1x_out, v2x_out )
|
|||
!$omp gau_parameter )
|
||||
!$omp do
|
||||
#endif
|
||||
!
|
||||
DO ir = 1, length
|
||||
!
|
||||
rho_up = rho_in(ir,1)
|
||||
|
|
@ -846,24 +821,11 @@ SUBROUTINE gcx_spin( length, rho_in, grho2_in, sx_tot, v1x_out, v2x_out )
|
|||
v2x_dw = (1.0_DP - exx_fraction) * v2x_dw
|
||||
ENDIF
|
||||
!
|
||||
#if !defined(_OPENACC)
|
||||
CASE( 43 ) ! 'beefx' --- BEEF unavailable with OpenACC-- Will be enabled soon
|
||||
!
|
||||
rho_up = 2.0_DP * rho_up ; rho_dw = 2.0_DP * rho_dw
|
||||
grho2_up = 4.0_DP * grho2_up ; grho2_dw = 4.0_DP * grho2_dw
|
||||
! case igcx == 5 (HCTH) and 6 (OPTX) not implemented
|
||||
! case igcx == 7 (meta-GGA) must be treated in a separate call to another
|
||||
! routine: needs kinetic energy density in addition to rho and grad rho
|
||||
!
|
||||
CALL beefx(rho_up, grho2_up, sx_up, v1x_up, v2x_up, 0)
|
||||
CALL beefx(rho_dw, grho2_dw, sx_dw, v1x_dw, v2x_dw, 0)
|
||||
!
|
||||
sx_tot(ir) = 0.5_DP * (sx_up*rnull_up + sx_dw*rnull_dw)
|
||||
v2x_up = 2.0_DP * v2x_up
|
||||
v2x_dw = 2.0_DP * v2x_dw
|
||||
#endif
|
||||
!
|
||||
! case igcx == 5 (HCTH) and 6 (OPTX) not implemented
|
||||
! case igcx == 7 (meta-GGA) must be treated in a separate call to another
|
||||
! routine: needs kinetic energy density in addition to rho and grad rho
|
||||
!
|
||||
CASE DEFAULT
|
||||
!
|
||||
sx_tot(ir) = 0.0_DP
|
||||
|
|
@ -878,12 +840,11 @@ SUBROUTINE gcx_spin( length, rho_in, grho2_in, sx_tot, v1x_out, v2x_out )
|
|||
v2x_out(ir,2) = v2x_dw * rnull_dw
|
||||
!
|
||||
ENDDO
|
||||
#if defined(_OPENMP) && !defined(_OPENACC)
|
||||
!$omp end do
|
||||
!$omp end parallel
|
||||
#endif
|
||||
#if defined(_OPENACC)
|
||||
!$acc end data
|
||||
#else
|
||||
!$omp end do
|
||||
!$omp end parallel
|
||||
#endif
|
||||
!
|
||||
!
|
||||
|
|
@ -933,13 +894,9 @@ SUBROUTINE gcc_spin( length, rho_in, zeta_io, grho_in, sc_out, v1c_out, v2c_out
|
|||
#endif
|
||||
!
|
||||
#if defined(_OPENACC)
|
||||
IF (igcc==14) CALL xclib_error( 'gcc_spin', 'BEEF not available with&
|
||||
& OpenACC enabled', 1 )
|
||||
!
|
||||
!$acc data copyin(rho_in, grho_in), copyout(sc_out, v1c_out, v2c_out), copy(zeta_io)
|
||||
!$acc parallel loop
|
||||
#endif
|
||||
#if defined(_OPENMP) && !defined(_OPENACC)
|
||||
#else
|
||||
!$omp parallel if(ntids==1) default(none) &
|
||||
!$omp private( rho, zeta, grho, sc, v1c_up, v1c_dw, v2c ) &
|
||||
!$omp shared( igcc, sc_out, v1c_out, v2c_out, &
|
||||
|
|
@ -987,12 +944,6 @@ SUBROUTINE gcc_spin( length, rho_in, zeta_io, grho_in, sc_out, v1c_out, v2c_out
|
|||
!
|
||||
CALL pbec_spin( rho, zeta, grho, 2, sc, v1c_up, v1c_dw, v2c )
|
||||
!
|
||||
#if !defined(_OPENACC)
|
||||
CASE( 14 ) !*****BEEF unavailable with OpenACC-- Will be enabled soon
|
||||
!
|
||||
call beeflocalcorrspin(rho, zeta, grho, sc, v1c_up, v1c_dw, v2c, 0)
|
||||
#endif
|
||||
!
|
||||
CASE DEFAULT
|
||||
!
|
||||
sc = 0.0_DP
|
||||
|
|
@ -1008,12 +959,11 @@ SUBROUTINE gcc_spin( length, rho_in, zeta_io, grho_in, sc_out, v1c_out, v2c_out
|
|||
v2c_out(ir) = v2c
|
||||
!
|
||||
ENDDO
|
||||
#if defined(_OPENMP) && !defined(_OPENACC)
|
||||
!$omp end do
|
||||
!$omp end parallel
|
||||
#endif
|
||||
#if defined(_OPENACC)
|
||||
!$acc end data
|
||||
#else
|
||||
!$omp end do
|
||||
!$omp end parallel
|
||||
#endif
|
||||
!
|
||||
RETURN
|
||||
|
|
@ -1076,8 +1026,7 @@ SUBROUTINE gcc_spin_more( length, rho_in, grho_in, grho_ud_in, &
|
|||
#if defined(_OPENACC)
|
||||
!$acc data copyin(rho_in, grho_in, grho_ud_in), copyout(sc, v1c, v2c, v2c_ud)
|
||||
!$acc parallel loop
|
||||
#endif
|
||||
#if defined(_OPENMP) && !defined(_OPENACC)
|
||||
#else
|
||||
!$omp parallel if(ntids==1) default(none) &
|
||||
!$omp private( rho_up, rho_dw, grho_up, grho_dw, grho_ud ) &
|
||||
!$omp shared( length, rho_in, grho_in, grho_ud_in, &
|
||||
|
|
@ -1139,17 +1088,228 @@ SUBROUTINE gcc_spin_more( length, rho_in, grho_in, grho_ud_in, &
|
|||
END SELECT
|
||||
!
|
||||
ENDDO
|
||||
#if defined(_OPENMP) && !defined(_OPENACC)
|
||||
#if defined(_OPENACC)
|
||||
!$acc end data
|
||||
#else
|
||||
!$omp end do
|
||||
!$omp end parallel
|
||||
#endif
|
||||
#if defined(_OPENACC)
|
||||
!$acc end data
|
||||
#endif
|
||||
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE gcc_spin_more
|
||||
!
|
||||
!
|
||||
! ========> BEEF GGA DRIVERS <========================
|
||||
!
|
||||
!------------------------------------------------------------------------
|
||||
SUBROUTINE gcxc_beef( length, rho_in, grho_in, sx_out, sc_out, v1x_out, &
|
||||
v2x_out, v1c_out, v2c_out )
|
||||
!---------------------------------------------------------------------
|
||||
!! Driver for BEEF gga xc terms. Unpolarized case.
|
||||
!
|
||||
USE beef_interface, ONLY: beefx, beeflocalcorr
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
INTEGER, INTENT(IN) :: length
|
||||
REAL(DP), INTENT(IN), DIMENSION(length) :: rho_in
|
||||
REAL(DP), INTENT(IN), DIMENSION(length) :: grho_in
|
||||
REAL(DP), INTENT(OUT), DIMENSION(length) :: sx_out, sc_out
|
||||
REAL(DP), INTENT(OUT), DIMENSION(length) :: v1x_out, v2x_out
|
||||
REAL(DP), INTENT(OUT), DIMENSION(length) :: v1c_out, v2c_out
|
||||
!
|
||||
! ... local variables
|
||||
!
|
||||
INTEGER :: ir
|
||||
REAL(DP) :: rho, grho
|
||||
REAL(DP) :: sx, v1x, v2x
|
||||
REAL(DP) :: sc, v1c, v2c
|
||||
!
|
||||
IF (igcx == 43 .OR. igcc == 14) THEN
|
||||
!
|
||||
DO ir = 1, length
|
||||
grho = grho_in(ir)
|
||||
IF ( rho_in(ir) <= rho_threshold_gga .OR. grho <= grho_threshold_gga ) THEN
|
||||
sx_out(ir) = 0.0_DP ; sc_out(ir) = 0.0_DP
|
||||
v1x_out(ir) = 0.0_DP ; v1c_out(ir) = 0.0_DP
|
||||
v2x_out(ir) = 0.0_DP ; v2c_out(ir) = 0.0_DP
|
||||
CYCLE
|
||||
ENDIF
|
||||
!
|
||||
rho = ABS(rho_in(ir))
|
||||
!
|
||||
IF ( igcx == 43 ) THEN
|
||||
! last parameter = 0 means do not add LDA (=Slater) exchange
|
||||
! (espresso) will add it itself
|
||||
CALL beefx( rho, grho, sx, v1x, v2x, 0 )
|
||||
sx_out(ir) = sx
|
||||
v1x_out(ir) = v1x
|
||||
v2x_out(ir) = v2x
|
||||
ENDIF
|
||||
!
|
||||
IF ( igcc == 14 ) THEN
|
||||
! last parameter 0 means: do not add lda contributions
|
||||
! espresso will do that itself
|
||||
CALL beeflocalcorr( rho, grho, sc, v1c, v2c, 0 )
|
||||
sc_out(ir) = sc
|
||||
v1c_out(ir) = v1c
|
||||
v2c_out(ir) = v2c
|
||||
ENDIF
|
||||
ENDDO
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE gcxc_beef
|
||||
!
|
||||
!-----------------------------------------------------------------------------
|
||||
SUBROUTINE gcx_spin_beef( length, rho_in, grho2_in, sx_tot, v1x_out, v2x_out )
|
||||
!--------------------------------------------------------------------------
|
||||
!! Driver for BEEF gga exchange term. Polarized case.
|
||||
!
|
||||
USE beef_interface, ONLY: beefx
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
INTEGER, INTENT(IN) :: length
|
||||
REAL(DP), INTENT(IN), DIMENSION(length,2) :: rho_in
|
||||
REAL(DP), INTENT(IN), DIMENSION(length,2) :: grho2_in
|
||||
REAL(DP), INTENT(OUT), DIMENSION(length) :: sx_tot
|
||||
REAL(DP), INTENT(OUT), DIMENSION(length,2) :: v1x_out
|
||||
REAL(DP), INTENT(OUT), DIMENSION(length,2) :: v2x_out
|
||||
!
|
||||
! ... local variables
|
||||
!
|
||||
INTEGER :: ir, is, iflag
|
||||
REAL(DP) :: rho_up, rho_dw, grho2_up, grho2_dw
|
||||
REAL(DP) :: v1x_up, v1x_dw, v2x_up, v2x_dw
|
||||
REAL(DP) :: sx_up, sx_dw, rnull_up, rnull_dw
|
||||
REAL(DP) :: sxsr_up, sxsr_dw
|
||||
REAL(DP) :: v1xsr_up, v1xsr_dw, v2xsr_up, v2xsr_dw
|
||||
!
|
||||
REAL(DP), PARAMETER :: small=1.D-10
|
||||
REAL(DP), PARAMETER :: rho_trash=0.5_DP, grho2_trash=0.2_DP
|
||||
|
||||
! ... Temporary workaround for BEEF, which does not support GPU.
|
||||
IF ( igcx == 43 ) THEN
|
||||
!
|
||||
DO ir = 1, length
|
||||
!
|
||||
rho_up = rho_in(ir,1)
|
||||
rho_dw = rho_in(ir,2)
|
||||
grho2_up = grho2_in(ir,1)
|
||||
grho2_dw = grho2_in(ir,2)
|
||||
rnull_up = 1.0_DP
|
||||
rnull_dw = 1.0_DP
|
||||
!
|
||||
IF ( rho_up+rho_dw <= small ) THEN
|
||||
sx_tot(ir) = 0.0_DP
|
||||
v1x_out(ir,1) = 0.0_DP
|
||||
v2x_out(ir,1) = 0.0_DP
|
||||
v1x_out(ir,2) = 0.0_DP
|
||||
v2x_out(ir,2) = 0.0_DP
|
||||
CYCLE
|
||||
ELSE
|
||||
IF ( rho_up<=small .OR. SQRT(ABS(grho2_up))<=small ) THEN
|
||||
rho_up = rho_trash
|
||||
grho2_up = grho2_trash
|
||||
rnull_up = 0.0_DP
|
||||
ENDIF
|
||||
IF ( rho_dw<=small .OR. SQRT(ABS(grho2_dw))<=small ) THEN
|
||||
rho_dw = rho_trash
|
||||
grho2_dw = grho2_trash
|
||||
rnull_dw = 0.0_DP
|
||||
ENDIF
|
||||
ENDIF
|
||||
!
|
||||
rho_up = 2.0_DP * rho_up ; rho_dw = 2.0_DP * rho_dw
|
||||
grho2_up = 4.0_DP * grho2_up ; grho2_dw = 4.0_DP * grho2_dw
|
||||
!
|
||||
CALL beefx(rho_up, grho2_up, sx_up, v1x_up, v2x_up, 0)
|
||||
CALL beefx(rho_dw, grho2_dw, sx_dw, v1x_dw, v2x_dw, 0)
|
||||
!
|
||||
sx_tot(ir) = 0.5_DP * (sx_up*rnull_up + sx_dw*rnull_dw)
|
||||
v2x_up = 2.0_DP * v2x_up
|
||||
v2x_dw = 2.0_DP * v2x_dw
|
||||
!
|
||||
v1x_out(ir,1) = v1x_up * rnull_up
|
||||
v1x_out(ir,2) = v1x_dw * rnull_dw
|
||||
v2x_out(ir,1) = v2x_up * rnull_up
|
||||
v2x_out(ir,2) = v2x_dw * rnull_dw
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE gcx_spin_beef
|
||||
!
|
||||
!
|
||||
!--------------------------------------------------------------------------------
|
||||
SUBROUTINE gcc_spin_beef( length, rho_in, zeta_io, grho_in, sc_out, v1c_out, v2c_out )
|
||||
!-------------------------------------------------------------------------------
|
||||
!! BEEF Gradient correction.
|
||||
!
|
||||
USE beef_interface, ONLY: beeflocalcorrspin
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
INTEGER, INTENT(IN) :: length
|
||||
REAL(DP), INTENT(IN), DIMENSION(length) :: rho_in
|
||||
REAL(DP), INTENT(INOUT), DIMENSION(length) :: zeta_io
|
||||
REAL(DP), INTENT(IN), DIMENSION(length) :: grho_in
|
||||
REAL(DP), INTENT(OUT), DIMENSION(length) :: sc_out
|
||||
REAL(DP), INTENT(OUT), DIMENSION(length,2) :: v1c_out
|
||||
REAL(DP), INTENT(OUT), DIMENSION(length) :: v2c_out
|
||||
!
|
||||
! ... local variables
|
||||
!
|
||||
INTEGER :: ir
|
||||
REAL(DP) :: rho, zeta, grho
|
||||
REAL(DP) :: sc, v1c_up, v1c_dw, v2c
|
||||
!
|
||||
IF ( igcc == 14 ) THEN
|
||||
!
|
||||
DO ir = 1, length
|
||||
!
|
||||
rho = rho_in(ir)
|
||||
grho = grho_in(ir)
|
||||
IF ( ABS(zeta_io(ir))<=1.0_DP ) zeta_io(ir) = SIGN( MIN(ABS(zeta_io(ir)), &
|
||||
(1.0_DP-rho_threshold_gga)), zeta_io(ir) )
|
||||
zeta = zeta_io(ir)
|
||||
!
|
||||
IF ( ABS(zeta)>1.0_DP .OR. rho<=rho_threshold_gga .OR. &
|
||||
SQRT(ABS(grho))<=rho_threshold_gga ) THEN
|
||||
sc_out(ir) = 0.0_DP
|
||||
v1c_out(ir,1) = 0.0_DP ; v2c_out(ir) = 0.0_DP
|
||||
v1c_out(ir,2) = 0.0_DP
|
||||
CYCLE
|
||||
ENDIF
|
||||
rho = rho_in(ir)
|
||||
grho = grho_in(ir)
|
||||
zeta = zeta_io(ir)
|
||||
!
|
||||
IF ( ABS(zeta)>1.0_DP .OR. rho<=rho_threshold_gga .OR. &
|
||||
SQRT(ABS(grho))<=rho_threshold_gga ) CYCLE
|
||||
!
|
||||
CALL beeflocalcorrspin( rho, zeta, grho, sc, v1c_up, v1c_dw, v2c, 0 )
|
||||
!
|
||||
sc_out(ir) = sc
|
||||
v1c_out(ir,1) = v1c_up
|
||||
v1c_out(ir,2) = v1c_dw
|
||||
v2c_out(ir) = v2c
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE gcc_spin_beef
|
||||
!
|
||||
!
|
||||
END MODULE qe_drivers_gga
|
||||
|
|
|
|||
|
|
@ -86,7 +86,6 @@ SUBROUTINE xc_gcx_( length, ns, rho, grho, ex, ec, v1x, v2x, v1c, v2c, v2c_ud )
|
|||
ec = 0.0_DP ; v1c = 0.0_DP ; v2c = 0.0_DP
|
||||
IF ( PRESENT(v2c_ud) ) v2c_ud = 0.0_DP
|
||||
!
|
||||
!
|
||||
#if defined(__LIBXC)
|
||||
!
|
||||
fkind_x = -1
|
||||
|
|
@ -136,7 +135,10 @@ SUBROUTINE xc_gcx_( length, ns, rho, grho, ex, ec, v1x, v2x, v1c, v2c, v2c_ud )
|
|||
!
|
||||
IF ( ns==1 .AND. ANY(.NOT.is_libxc(3:4)) ) THEN
|
||||
!
|
||||
CALL gcxc( length, ABS(rho(:,1)), sigma, ex, ec, v1x(:,1), v2x(:,1), v1c(:,1), v2c(:,1) )
|
||||
CALL gcxc( length, ABS(rho(:,1)), sigma, ex, ec, v1x(:,1), v2x(:,1), v1c(:,1), v2c(:,1) )
|
||||
!
|
||||
IF ( igcx==43 .OR. igcc==14 ) CALL gcxc_beef( length, ABS(rho(:,1)), grho2(:,1), ex, ec, &
|
||||
v1x(:,1), v2x(:,1), v1c(:,1), v2c(:,1) )
|
||||
!
|
||||
DO k = 1, length
|
||||
sgn(1) = SIGN(1._DP, rho(k,1))
|
||||
|
|
@ -215,7 +217,8 @@ SUBROUTINE xc_gcx_( length, ns, rho, grho, ex, ec, v1x, v2x, v1c, v2c, v2c_ud )
|
|||
( grho(2,:,1) + grho(2,:,2) )**2 + &
|
||||
( grho(3,:,1) + grho(3,:,2) )**2
|
||||
!
|
||||
CALL gcc_spin( length, rh, zeta, grho2(:,1), ec, v1c, v2c(:,1) )
|
||||
IF ( igcc/=14 ) CALL gcc_spin( length, rh, zeta, grho2(:,1), ec, v1c, v2c(:,1) )
|
||||
IF ( igcc==14 ) CALL gcc_spin_beef( length, rh, zeta, grho2(:,1), ec, v1c, v2c(:,1) )
|
||||
!
|
||||
v2c(:,2) = v2c(:,1)
|
||||
IF ( PRESENT(v2c_ud) ) v2c_ud(:) = v2c(:,1)
|
||||
|
|
@ -263,7 +266,8 @@ SUBROUTINE xc_gcx_( length, ns, rho, grho, ex, ec, v1x, v2x, v1c, v2c, v2c_ud )
|
|||
grho2(:,is) = grho(1,:,is)**2 + grho(2,:,is)**2 + grho(3,:,is)**2
|
||||
ENDDO
|
||||
!
|
||||
CALL gcx_spin( length, rho, grho2, ex, v1x, v2x )
|
||||
IF ( igcx/=43 ) CALL gcx_spin( length, rho, grho2, ex, v1x, v2x )
|
||||
IF ( igcx==43 ) CALL gcx_spin_beef( length, rho, grho2, ex, v1x, v2x )
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
|
|
@ -293,6 +297,9 @@ SUBROUTINE xc_gcx_( length, ns, rho, grho, ex, ec, v1x, v2x, v1c, v2c, v2c_ud )
|
|||
!
|
||||
CALL gcxc( length, ABS(rho(:,1)), grho2(:,1), ex, ec, v1x(:,1), v2x(:,1), v1c(:,1), v2c(:,1) )
|
||||
!
|
||||
IF ( igcx==43 .OR. igcc==14 ) CALL gcxc_beef( length, ABS(rho(:,1)), grho2(:,1), ex, ec, &
|
||||
v1x(:,1), v2x(:,1), v1c(:,1), v2c(:,1) )
|
||||
!
|
||||
DO k = 1, length
|
||||
sgn(1) = SIGN(1._DP, rho(k,1))
|
||||
ex(k) = ex(k) * sgn(1)
|
||||
|
|
@ -305,7 +312,8 @@ SUBROUTINE xc_gcx_( length, ns, rho, grho, ex, ec, v1x, v2x, v1c, v2c, v2c_ud )
|
|||
grho2(:,is) = grho(1,:,is)**2 + grho(2,:,is)**2 + grho(3,:,is)**2
|
||||
ENDDO
|
||||
!
|
||||
CALL gcx_spin( length, rho, grho2, ex, v1x, v2x )
|
||||
IF ( igcx/=43 ) CALL gcx_spin( length, rho, grho2, ex, v1x, v2x )
|
||||
IF ( igcx==43 ) CALL gcx_spin_beef( length, rho, grho2, ex, v1x, v2x )
|
||||
!
|
||||
IF (igcc==3 .OR. igcc==7 .OR. igcc==13 ) THEN
|
||||
!
|
||||
|
|
@ -333,7 +341,9 @@ SUBROUTINE xc_gcx_( length, ns, rho, grho, ex, ec, v1x, v2x, v1c, v2c, v2c_ud )
|
|||
( grho(2,:,1) + grho(2,:,2) )**2 + &
|
||||
( grho(3,:,1) + grho(3,:,2) )**2
|
||||
!
|
||||
CALL gcc_spin( length, rh, zeta, grho2(:,1), ec, v1c, v2c(:,1) )
|
||||
|
||||
IF ( igcc/=14 ) CALL gcc_spin( length, rh, zeta, grho2(:,1), ec, v1c, v2c(:,1) )
|
||||
IF ( igcc==14 ) CALL gcc_spin_beef( length, rh, zeta, grho2(:,1), ec, v1c, v2c(:,1) )
|
||||
!
|
||||
v2c(:,2) = v2c(:,1)
|
||||
IF ( PRESENT(v2c_ud) ) v2c_ud(:) = v2c(:,1)
|
||||
|
|
|
|||
|
|
@ -2,23 +2,27 @@
|
|||
|
||||
include ../make.inc
|
||||
|
||||
QEMODS = libupf.a
|
||||
MODFLAGS= $(MOD_FLAG)../UtilXlib $(MOD_FLAG)../external/devxlib/src
|
||||
|
||||
# list of modules
|
||||
# list of modules:
|
||||
# OBJS_NODEP do not depend upon any external modules
|
||||
# OBJS_DEP depend upon modules in UtilXlib/
|
||||
# OBJS_GPU depend upon modules in devxlib
|
||||
|
||||
OBJS= \
|
||||
atom.o \
|
||||
atomic_number.o \
|
||||
dqvan2.o \
|
||||
dylmr2.o \
|
||||
gth.o \
|
||||
OBJS_DEP= \
|
||||
init_us_0.o \
|
||||
init_us_b0.o \
|
||||
init_us_1.o \
|
||||
init_tab_atwfc.o \
|
||||
init_tab_beta.o \
|
||||
init_tab_qrad.o \
|
||||
init_tab_qrad.o
|
||||
|
||||
OBJS_NODEP= \
|
||||
atom.o \
|
||||
atomic_number.o \
|
||||
dqvan2.o \
|
||||
dylmr2.o \
|
||||
gth.o \
|
||||
init_us_2_base.o \
|
||||
interp_atwfc.o \
|
||||
paw_variables.o \
|
||||
|
|
@ -56,7 +60,7 @@ xmltools.o \
|
|||
ylmr2.o
|
||||
|
||||
# GPU versions of routines
|
||||
OBJS += \
|
||||
OBJS_GPU= \
|
||||
dylmr2_gpu.o \
|
||||
init_us_2_base_gpu.o \
|
||||
interp_atwfc_gpu.o \
|
||||
|
|
@ -67,17 +71,21 @@ OBJS += \
|
|||
|
||||
all : libupf.a virtual_v2.x upfconv.x casino2upf.x
|
||||
|
||||
libupf.a: $(MODULES) $(OBJS)
|
||||
libupf.a: $(OBJS_DEP) $(OBJS_NODEP) $(OBJS_GPU)
|
||||
$(AR) $(ARFLAGS) $@ $?
|
||||
$(RANLIB) $@
|
||||
|
||||
virtual_v2.x : virtual_v2.o $(QEMODS)
|
||||
$(LD) $(LDFLAGS) -o $@ virtual_v2.o $(QEMODS) $(LAPACK_LIBS) $(BLAS_LIBS)
|
||||
# The following utilities are linked with $(OBJS_NODEP) instead of libupf.a
|
||||
# because the latter has external dependencies that produce "missing symbols"
|
||||
# errors for some linkers that try to resolve symbols even if never used
|
||||
|
||||
casino2upf.x : casino2upf.o casino_pp.o $(QEMODS)
|
||||
$(LD) $(LDFLAGS) -o $@ casino2upf.o casino_pp.o $(QEMODS) $(LAPACK_LIBS) $(BLAS_LIBS)
|
||||
upfconv.x : upfconv.o casino_pp.o $(QEMODS)
|
||||
$(LD) $(LDFLAGS) -o $@ upfconv.o casino_pp.o $(QEMODS) $(LAPACK_LIBS) $(BLAS_LIBS)
|
||||
virtual_v2.x : virtual_v2.o $(OBJS_NODEP)
|
||||
$(LD) $(LDFLAGS) -o $@ virtual_v2.o $(OBJS_NODEP) $(LAPACK_LIBS) $(BLAS_LIBS)
|
||||
|
||||
casino2upf.x : casino2upf.o casino_pp.o $(OBJS_NODEP)
|
||||
$(LD) $(LDFLAGS) -o $@ casino2upf.o casino_pp.o $(OBJS_NODEP) $(LAPACK_LIBS) $(BLAS_LIBS)
|
||||
upfconv.x : upfconv.o casino_pp.o $(OBJS_NODEP)
|
||||
$(LD) $(LDFLAGS) -o $@ upfconv.o casino_pp.o $(OBJS_NODEP) $(LAPACK_LIBS) $(BLAS_LIBS)
|
||||
|
||||
clean :
|
||||
- /bin/rm -f *.o *.a *.d *.i *~ *_tmp.f90 *.mod *.L
|
||||
|
|
|
|||
|
|
@ -19,7 +19,7 @@ http://www.quantum-espresso.org/pseudopotentials/unified-pseudopotential-format
|
|||
The xml schema for the newer UPF definition can be found here:
|
||||
http://www.quantum-espresso.org/ns/qes/qe_pp-1.0.xsd
|
||||
|
||||
In addition to the `libupf.a` library, two executable utilities are produced:
|
||||
In addition to the `libupf.a` library, executable utilities are produced:
|
||||
|
||||
- `upfconv.x`, converting pseudopotentials in other formats into UPF:
|
||||
see `upfconv.x -h` for more
|
||||
|
|
@ -27,6 +27,8 @@ In addition to the `libupf.a` library, two executable utilities are produced:
|
|||
- `virtual_v2.x`, courtesy Jingyang Wang (jw598@cornell.edu), generates
|
||||
an averaged pseudopotential suitable for Virtual Crystal Approximation
|
||||
|
||||
- `casino2upf.x`, courtesy Mike Towler (see below)
|
||||
|
||||
A python script `fixfile.py` is also present, to remove undesired `&`
|
||||
characters from UPF files that hinder their parsing by xml tools.
|
||||
|
||||
|
|
|
|||
|
|
@ -40,7 +40,7 @@ CONTAINS
|
|||
!! ierr=0 : xml schema, ierr=-2: UPF v.2
|
||||
!! ierr=-81: error reading PP file
|
||||
!
|
||||
iun = xml_openfile ( filename )
|
||||
iun = xml_open_file ( filename )
|
||||
IF ( iun == -1 ) CALL upf_error('read_upf', 'cannot open file',1)
|
||||
call xmlr_opentag ( 'qe_pp:pseudo', IERR = ierr )
|
||||
if ( ierr == 0 ) then
|
||||
|
|
|
|||
|
|
@ -523,7 +523,7 @@ subroutine read_pseudo_pswfc (upf, iunps)
|
|||
character (len=75) :: dummy
|
||||
integer :: nb, ir
|
||||
|
||||
ALLOCATE( upf%chi( upf%mesh, MAX( upf%nwfc, 1 ) ) )
|
||||
ALLOCATE( upf%chi( upf%mesh, upf%nwfc ) )
|
||||
upf%chi = 0.0_DP
|
||||
do nb = 1, upf%nwfc
|
||||
read (iunps, *, err=100, end=100) dummy !Wavefunction labels
|
||||
|
|
|
|||
|
|
@ -54,7 +54,7 @@ CONTAINS
|
|||
v2 = .true.
|
||||
END SELECT
|
||||
!
|
||||
iun = xml_openfile ( filename )
|
||||
iun = xml_open_file ( filename )
|
||||
IF ( iun == -1 ) CALL upf_error('write_upf', 'cannot open file',1)
|
||||
!
|
||||
! The starting line, header and info sections differ a lot
|
||||
|
|
|
|||
|
|
@ -60,7 +60,7 @@ MODULE xmltools
|
|||
!
|
||||
PRIVATE
|
||||
! general subroutines
|
||||
PUBLIC :: xml_openfile, xml_closefile
|
||||
PUBLIC :: xml_open_file, xml_closefile
|
||||
! subroutines for writing
|
||||
PUBLIC :: add_attr
|
||||
PUBLIC :: xmlw_writetag, xmlw_opentag, xmlw_closetag
|
||||
|
|
@ -262,7 +262,7 @@ CONTAINS
|
|||
!
|
||||
END SUBROUTINE add_c_attr
|
||||
!
|
||||
FUNCTION xml_openfile ( filexml ) RESULT (iun)
|
||||
FUNCTION xml_open_file ( filexml ) RESULT (iun)
|
||||
!
|
||||
! returns on output the opened unit number if opened successfully
|
||||
! returns -1 otherwise
|
||||
|
|
@ -289,7 +289,7 @@ CONTAINS
|
|||
print "('file ',a,' opened with unit ',i5)",trim(filexml),iun
|
||||
#endif
|
||||
!
|
||||
END FUNCTION xml_openfile
|
||||
END FUNCTION xml_open_file
|
||||
!
|
||||
SUBROUTINE xml_closefile ( )
|
||||
!
|
||||
|
|
|
|||
Loading…
Reference in New Issue