hillclimber 0.1.5__cp313-cp313-musllinux_1_2_aarch64.whl

plumed/_lib/lib/plumed/patches/qespresso-7.2.diff/PW/src/forces.f90

@@ -0,0 +1,532 @@
+!
+! Copyright (C) 2001-2022 Quantum ESPRESSO group
+! This file is distributed under the terms of the
+! GNU General Public License. See the file `License'
+! in the root directory of the present distribution,
+! or http://www.gnu.org/copyleft/gpl.txt .
+!
+!----------------------------------------------------------------------------
+SUBROUTINE forces()
+  !----------------------------------------------------------------------------
+  !! This routine is a driver routine which computes the forces
+  !! acting on the atoms. The complete expression of the forces
+  !! contains many parts which are computed by different routines:
+  !
+  !! - force_lc: local potential contribution 
+  !! - force_us: non-local potential contribution
+  !! - (esm_)force_ew: (ESM) electrostatic ewald term
+  !! - force_cc: nonlinear core correction contribution
+  !! - force_corr: correction term for incomplete self-consistency
+  !! - force_hub: contribution due to the Hubbard term;
+  !! - force_london: Grimme DFT+D dispersion forces
+  !! - force_d3: Grimme-D3 (DFT-D3) dispersion forces
+  !! - force_xdm: XDM dispersion forces
+  !! - more terms from external electric fields, Martyna-Tuckerman, etc.
+  !! - force_sol: contribution due to 3D-RISM
+  !
+  USE kinds,             ONLY : DP
+  USE io_global,         ONLY : stdout
+  USE cell_base,         ONLY : at, bg, alat, omega  
+  USE ions_base,         ONLY : nat, ntyp => nsp,nsp, ityp, tau, zv, amass, extfor, atm
+  USE gvect,             ONLY : ngm, gstart, ngl, igtongl, g, gg, gcutm
+  USE lsda_mod,          ONLY : nspin
+  USE symme,             ONLY : symvector
+  USE vlocal,            ONLY : strf, vloc
+  USE force_mod,         ONLY : force, sumfor
+  USE scf,               ONLY : rho
+  USE ions_base,         ONLY : if_pos
+  USE ldaU,              ONLY : lda_plus_u, Hubbard_projectors
+  USE extfield,          ONLY : tefield, forcefield, gate, forcegate, relaxz
+  USE control_flags,     ONLY : gamma_only, remove_rigid_rot, textfor, &
+                                iverbosity, llondon, ldftd3, lxdm, ts_vdw, &
+                                mbd_vdw, lforce => tprnfor, istep
+  USE bp,                ONLY : lelfield, gdir, l3dstring, efield_cart, &
+                                efield_cry,efield
+  USE uspp,              ONLY : okvan
+  USE martyna_tuckerman, ONLY : do_comp_mt, wg_corr_force
+  USE london_module,     ONLY : force_london
+  USE dftd3_api,         ONLY : get_atomic_number
+  USE dftd3_qe,          ONLY : dftd3_pbc_gdisp, dftd3
+
+  USE xdm_module,        ONLY : force_xdm
+  USE tsvdw_module,      ONLY : FtsvdW
+  USE libmbd_interface,  ONLY : FmbdvdW
+  USE esm,               ONLY : do_comp_esm, esm_bc, esm_force_ew
+  USE qmmm,              ONLY : qmmm_mode
+  USE rism_module,       ONLY : lrism, force_rism
+  USE extffield,         ONLY : apply_extffield_PW
+  USE input_parameters,  ONLY : nextffield
+  !
+#if defined(__CUDA)
+  USE device_fbuff_m,          ONLY : dev_buf
+#endif
+  !
+#if defined (__ENVIRON)
+  USE plugin_flags,        ONLY : use_environ
+  USE environ_base_module, ONLY : calc_environ_force
+  USE environ_pw_module,   ONLY : is_ms_gcs, run_ms_gcs
+#endif
+#if defined (__OSCDFT)
+  USE plugin_flags,        ONLY : use_oscdft
+  USE oscdft_base,         ONLY : oscdft_ctx
+  USE oscdft_forces_subs,  ONLY : oscdft_apply_forces, oscdft_print_forces
+#endif
+  !
+  IMPLICIT NONE
+  !
+  REAL(DP), ALLOCATABLE :: forcenl(:,:),         &
+                           forcelc(:,:),         &
+                           forcecc(:,:),         &
+                           forceion(:,:),        &
+                           force_disp(:,:),      &
+                           force_d3(:,:),        &
+                           force_disp_xdm(:,:),  &
+                           force_mt(:,:),        &
+                           forcescc(:,:),        &
+                           forces_bp_efield(:,:),&
+                           forceh(:,:), &
+                           force_sol(:,:)
+  ! nonlocal, local, core-correction, ewald, scf correction terms, and hubbard
+  !
+  ! aux is used to store a possible additional density
+  ! now defined in real space
+  !
+  COMPLEX(DP), ALLOCATABLE :: auxg(:), auxr(:)
+  !
+  REAL(DP) :: sumscf, sum_mm
+  REAL(DP), PARAMETER :: eps = 1.e-12_dp
+  INTEGER  :: ipol, na
+  ! counter on polarization
+  ! counter on atoms
+  !
+  REAL(DP) :: latvecs(3,3)
+  INTEGER :: atnum(1:nat)
+  REAL(DP) :: stress_dftd3(3,3)
+  !
+  INTEGER :: ierr
+  !
+  force(:,:)    = 0.D0
+  !
+  ! Early return if all forces to be set to zero
+  !
+  IF ( ALL( if_pos == 0 ) ) RETURN
+  !
+  CALL start_clock( 'forces' )
+#if defined(__CUDA)
+  ! Cleanup scratch space used in previous SCF iterations.
+  ! This will reduce memory footprint.
+  CALL dev_buf%reinit(ierr)
+  IF (ierr .ne. 0) CALL infomsg('forces', 'Cannot reset GPU buffers! Some buffers still locked.')
+#endif
+  !
+  !
+  ALLOCATE( forcenl(3,nat), forcelc(3,nat), forcecc(3,nat), &
+            forceh(3,nat), forceion(3,nat), forcescc(3,nat) )
+  !    
+  forcescc(:,:) = 0.D0
+  forceh(:,:)   = 0.D0
+  !
+  ! ... The nonlocal contribution is computed here
+  !
+  call start_clock('frc_us')
+  CALL force_us( forcenl )
+  call stop_clock('frc_us')
+  !
+  ! ... The local contribution
+  !
+  call start_clock('frc_lc')
+  CALL force_lc( nat, tau, ityp, ntyp, alat, omega, ngm, ngl, igtongl, &
+                 g, rho%of_r(:,1), gstart, gamma_only, vloc, forcelc )
+  call stop_clock('frc_lc')
+  !
+  ! ... The NLCC contribution
+  !
+  call start_clock('frc_cc')
+  CALL force_cc( forcecc )
+  call stop_clock('frc_cc')
+
+  ! ... The Hubbard contribution
+  !     (included by force_us if using beta as local projectors)
+  !
+  IF ( lda_plus_u .AND. Hubbard_projectors.NE.'pseudo' ) CALL force_hub( forceh )
+  !
+  ! ... The ionic contribution is computed here
+  !
+  IF( do_comp_esm ) THEN
+     CALL esm_force_ew( forceion )
+  ELSE
+     CALL force_ew( alat, nat, ntyp, ityp, zv, at, bg, tau, omega, g, &
+                    gg, ngm, gstart, gamma_only, gcutm, strf, forceion )
+  ENDIF
+  !
+  ! ... the semi-empirical dispersion correction
+  !
+  IF ( llondon ) THEN
+    !
+    ALLOCATE( force_disp(3,nat) )
+    force_disp(:,:) = 0.0_DP
+    force_disp = force_london( alat , nat , ityp , at , bg , tau )
+    !
+  ENDIF
+  !
+  ! ... The Grimme-D3 dispersion correction
+  !
+  IF ( ldftd3 ) THEN
+    !
+    CALL start_clock('force_dftd3')
+    ALLOCATE( force_d3(3, nat) )
+    force_d3(:,:) = 0.0_DP
+    latvecs(:,:) = at(:,:)*alat
+    tau(:,:) = tau(:,:)*alat
+    atnum(:) = get_atomic_number(atm(ityp(:)))
+    CALL dftd3_pbc_gdisp( dftd3, tau, atnum, latvecs, &
+                          force_d3, stress_dftd3 )
+    force_d3 = -2.d0*force_d3
+    tau(:,:) = tau(:,:)/alat
+    CALL stop_clock('force_dftd3')
+  ENDIF
+  !
+  !
+  IF (lxdm) THEN
+     ALLOCATE( force_disp_xdm(3,nat) )
+     force_disp_xdm = 0._dp
+     force_disp_xdm = force_xdm(nat)
+  ENDIF
+  !
+  ! ... The SCF contribution
+  !
+  call start_clock('frc_scc')
+#if defined(__CUDA)
+  ! Cleanup scratch space again, next subroutines uses a lot of memory.
+  ! In an ideal world this should be done only if really needed (TODO).
+  CALL dev_buf%reinit(ierr)
+  IF (ierr .ne. 0) CALL errore('forces', 'Cannot reset GPU buffers! Buffers still locked: ', abs(ierr))
+#endif
+  !
+  CALL force_corr( forcescc )
+  call stop_clock('frc_scc') 
+  !
+  IF (do_comp_mt) THEN
+    !
+    ALLOCATE( force_mt(3,nat) )
+    CALL wg_corr_force( .TRUE., omega, nat, ntyp, ityp, ngm, g, tau, zv, strf, &
+                        rho%of_g(:,1), force_mt )
+  ENDIF
+  !
+  ! ... The solvation contribution (3D-RISM)
+  !
+  IF (lrism) THEN
+     ALLOCATE ( force_sol ( 3 , nat ) )
+     CALL force_rism( force_sol )
+  END IF
+  !
+  ! ... call void routine for user define/ plugin patches on internal forces
+  !
+#if defined(__LEGACY_PLUGINS)
+  CALL plugin_int_forces() 
+#endif 
+#if defined (__ENVIRON)
+  IF (use_environ) CALL calc_environ_force(force)
+#endif
+#if defined (__OSCDFT)
+  IF (use_oscdft) CALL oscdft_apply_forces(oscdft_ctx)
+#endif
+  !
+  ! ... Berry's phase electric field terms
+  !
+  IF (lelfield) THEN
+     ALLOCATE( forces_bp_efield(3,nat) )
+     forces_bp_efield(:,:) = 0.d0
+     IF (.NOT.l3dstring) THEN
+        IF (okvan) CALL forces_us_efield( forces_bp_efield, gdir, efield )
+        CALL forces_ion_efield( forces_bp_efield, gdir, efield )
+     ELSE
+        IF (okvan) THEN
+           DO ipol = 1, 3
+              CALL forces_us_efield( forces_bp_efield, ipol, efield_cry(ipol) )
+           ENDDO
+        ENDIF
+        DO ipol = 1, 3
+           CALL forces_ion_efield( forces_bp_efield, ipol, efield_cart(ipol) )
+        ENDDO
+     ENDIF
+  ENDIF
+  !
+  ! ... here we sum all the contributions and compute the total force acting
+  ! ... on the crystal
+  !
+  DO ipol = 1, 3
+     !
+     sumfor = 0.D0
+     !
+     DO na = 1, nat
+        !
+        force(ipol,na) = force(ipol,na)    + &
+                         forcenl(ipol,na)  + &
+                         forceion(ipol,na) + &
+                         forcelc(ipol,na)  + &
+                         forcecc(ipol,na)  + &
+                         forceh(ipol,na)   + &
+                         forcescc(ipol,na)
+        !
+        IF ( llondon )  force(ipol,na) = force(ipol,na) + force_disp(ipol,na)
+        IF ( ldftd3 )   force(ipol,na) = force(ipol,na) + force_d3(ipol,na)
+        IF ( lxdm )     force(ipol,na) = force(ipol,na) + force_disp_xdm(ipol,na)
+        ! factor 2 converts from Ha to Ry a.u.
+        ! the IF condition is to avoid double counting
+        IF ( mbd_vdw ) THEN
+          force(ipol, na) = force(ipol, na) + 2.0_dp*FmbdvdW(ipol, na)
+        ELSE IF ( ts_vdw ) THEN
+          force(ipol, na) = force(ipol, na) + 2.0_dp*FtsvdW(ipol, na)
+        ENDIF
+        IF ( tefield )  force(ipol,na) = force(ipol,na) + forcefield(ipol,na)
+        IF ( gate )     force(ipol,na) = force(ipol,na) + forcegate(ipol,na) ! TB
+        IF (lelfield)   force(ipol,na) = force(ipol,na) + forces_bp_efield(ipol,na)
+        IF (do_comp_mt) force(ipol,na) = force(ipol,na) + force_mt(ipol,na) 
+        IF ( lrism )    force(ipol,na) = force(ipol,na) + force_sol(ipol,na)
+        !
+        sumfor = sumfor + force(ipol,na)
+        !
+     ENDDO
+     !
+     !TB
+     IF ((gate.AND.relaxz).AND.(ipol==3)) WRITE( stdout, '("Total force in z direction = 0 disabled")')
+     !
+     IF ( (do_comp_esm .AND. ( esm_bc /= 'pbc' )).OR.(gate.AND.relaxz) ) THEN
+        !
+        ! ... impose total force along xy = 0
+        !
+        DO na = 1, nat
+           IF ( ipol /= 3) force(ipol,na) = force(ipol,na)  &
+                                            - sumfor / DBLE( nat )
+        ENDDO
+        !
+     ELSEIF ( qmmm_mode < 0 ) THEN
+        !
+        ! ... impose total force = 0 except in a QM-MM calculation
+        !
+        DO na = 1, nat
+           force(ipol,na) = force(ipol,na) - sumfor / DBLE( nat ) 
+        ENDDO
+        !
+     ENDIF
+     !
+  ENDDO
+  !
+  ! ... call run_extffield to apply external force fields on ions
+  ! 
+  IF ( nextffield > 0 ) THEN 
+     tau(:,:) = tau(:,:)*alat
+     CALL apply_extffield_PW(istep,nextffield,tau,force)
+     tau(:,:) = tau(:,:)/alat
+  END IF
+  !
+  ! ... resymmetrize (should not be needed, but ...)
+  !
+  CALL symvector( nat, force )
+  !
+  IF ( remove_rigid_rot ) &
+     CALL remove_tot_torque( nat, tau, amass(ityp(:)), force  )
+  !
+  IF( textfor ) force(:,:) = force(:,:) + extfor(:,:)
+  !
+  ! ... call void routine for user define/ plugin patches on external forces
+  !
+#if defined(__LEGACY_PLUGINS)
+  CALL plugin_ext_forces() 
+#endif 
+#if defined (__ENVIRON)
+  IF (use_environ) THEN
+     IF (is_ms_gcs()) CALL run_ms_gcs()
+  END IF
+#endif
+  !
+  ! ... write on output the forces
+  !
+  WRITE( stdout, '(/,5x,"Forces acting on atoms (cartesian axes, Ry/au):", / )')
+  DO na = 1, nat
+     WRITE( stdout, 9035) na, ityp(na), force(:,na)
+  ENDDO
+  !
+  ! ... forces on fixed coordinates are set to zero ( C.S. 15/10/2003 )
+  !
+  force(:,:)    = force(:,:)    * DBLE( if_pos )
+  forcescc(:,:) = forcescc(:,:) * DBLE( if_pos )
+  !
+!civn 
+! IF ( iverbosity > 0 ) THEN
+  IF ( .true.         ) THEN
+!
+     IF ( do_comp_mt ) THEN
+        WRITE( stdout, '(5x,"The Martyna-Tuckerman correction term to forces")')
+        DO na = 1, nat
+           WRITE( stdout, 9035) na, ityp(na), ( force_mt(ipol,na), ipol = 1, 3 )
+        ENDDO
+     END IF
+     !
+     WRITE( stdout, '(5x,"The non-local contrib.  to forces")')
+     DO na = 1, nat
+        WRITE( stdout, 9035) na, ityp(na), ( forcenl(ipol,na), ipol = 1, 3 )
+     ENDDO
+     WRITE( stdout, '(5x,"The ionic contribution  to forces")')
+     DO na = 1, nat
+        WRITE( stdout, 9035) na, ityp(na), ( forceion(ipol,na), ipol = 1, 3 )
+     ENDDO
+     WRITE( stdout, '(5x,"The local contribution  to forces")')
+     DO na = 1, nat
+        WRITE( stdout, 9035) na, ityp(na), ( forcelc(ipol,na), ipol = 1, 3 )
+     ENDDO
+     WRITE( stdout, '(5x,"The core correction contribution to forces")')
+     DO na = 1, nat
+        WRITE( stdout, 9035) na, ityp(na), ( forcecc(ipol,na), ipol = 1, 3 )
+     ENDDO
+     WRITE( stdout, '(5x,"The Hubbard contrib.    to forces")')
+     DO na = 1, nat
+        WRITE( stdout, 9035) na, ityp(na), ( forceh(ipol,na), ipol = 1, 3 )
+     ENDDO
+     WRITE( stdout, '(5x,"The SCF correction term to forces")')
+     DO na = 1, nat
+        WRITE( stdout, 9035) na, ityp(na), ( forcescc(ipol,na), ipol = 1, 3 )
+     ENDDO
+     !
+     IF ( llondon) THEN
+        WRITE( stdout, '(/,5x,"Dispersion contribution to forces:")')
+        DO na = 1, nat
+           WRITE( stdout, 9035) na, ityp(na), (force_disp(ipol,na), ipol = 1, 3)
+        ENDDO
+     END IF
+     !
+     IF ( ldftd3 ) THEN
+        WRITE( stdout, '(/,5x,"DFT-D3 dispersion contribution to forces:")')
+        DO na = 1, nat
+           WRITE( stdout, 9035) na, ityp(na), (force_d3(ipol,na), ipol = 1, 3)
+        ENDDO
+     END IF
+     !
+     IF (lxdm) THEN
+        WRITE( stdout, '(/,5x,"XDM contribution to forces:")')
+        DO na = 1, nat
+           WRITE( stdout, 9035) na, ityp(na), (force_disp_xdm(ipol,na), ipol = 1, 3)
+        ENDDO
+     END IF
+     !
+     ! again, as above, if condition is to avoid redundant printing
+     IF ( mbd_vdw ) THEN
+        WRITE( stdout, '(/,5x, "MBD contribution to forces")')
+        DO na = 1, nat
+           WRITE( stdout, 9035) na, ityp(na), (2.0d0*FmbdvdW(ipol, na), ipol = 1, 3)
+        ENDDO
+     ELSE IF ( ts_vdw ) THEN
+        WRITE( stdout, '(/,5x, "TS-VDW contribution to forces")')
+        DO na = 1, nat
+           WRITE( stdout, 9035) na, ityp(na), (2.0d0*FtsvdW(ipol, na), ipol = 1, 3)
+        ENDDO
+     ENDIF
+
+     !
+     ! TB gate forces
+     IF ( gate ) THEN
+        WRITE( stdout, '(/,5x,"Gate contribution to forces:")')
+        DO na = 1, nat
+           WRITE( stdout, 9035) na, ityp(na), (forcegate(ipol,na), ipol = 1, 3)
+        ENDDO
+     END IF
+     !
+     IF ( lrism ) THEN
+        WRITE( stdout, '(/,5x,"3D-RISM Solvation contribution to forces:")')
+        DO na = 1, nat
+           WRITE( stdout, 9035) na, ityp(na), (force_sol(ipol,na), ipol = 1, 3)
+        END DO
+     END IF
+     !
+  END IF
+#if defined (__OSCDFT)
+  IF (use_oscdft) CALL oscdft_print_forces(oscdft_ctx)
+#endif
+  !
+  sumfor = 0.D0
+  sumscf = 0.D0
+  !
+  DO na = 1, nat
+     !
+     sumfor = sumfor + force(1,na)**2 + force(2,na)**2 + force(3,na)**2
+     sumscf = sumscf + forcescc(1,na)**2 + forcescc(2,na)**2+ forcescc(3,na)**2
+     !
+  ENDDO
+  !
+  sumfor = SQRT( sumfor )
+  sumscf = SQRT( sumscf )
+  !
+  WRITE( stdout, '(/5x,"Total force = ",F12.6,5X, &
+              &  "Total SCF correction = ",F12.6)') sumfor, sumscf
+  !
+  IF ( llondon .AND. iverbosity > 0 ) THEN
+     !
+     sum_mm = 0.D0
+     DO na = 1, nat
+        sum_mm = sum_mm + &
+                 force_disp(1,na)**2 + force_disp(2,na)**2 + force_disp(3,na)**2
+     ENDDO
+     sum_mm = SQRT( sum_mm )
+     WRITE ( stdout, '(/,5x, "Total Dispersion Force = ",F12.6)') sum_mm
+     !
+  END IF
+  !
+  IF ( ldftd3 .AND. iverbosity > 0 ) THEN
+     !
+     sum_mm = 0.D0
+     DO na = 1, nat
+        sum_mm = sum_mm + &
+                 force_d3(1,na)**2 + force_d3(2,na)**2 + force_d3(3,na)**2
+     ENDDO
+     sum_mm = SQRT( sum_mm )
+     WRITE ( stdout, '(/,5x, "DFT-D3 dispersion Force = ",F12.6)') sum_mm
+     !
+  END IF
+  !
+  IF ( lxdm .AND. iverbosity > 0 ) THEN
+     !
+     sum_mm = 0.D0
+     DO na = 1, nat
+        sum_mm = sum_mm + &
+                 force_disp_xdm(1,na)**2 + force_disp_xdm(2,na)**2 + force_disp_xdm(3,na)**2
+     ENDDO
+     sum_mm = SQRT( sum_mm )
+     WRITE ( stdout, '(/,5x, "Total XDM Force = ",F12.6)') sum_mm
+     !
+  END IF
+  !
+  IF ( lrism .AND. iverbosity > 0 ) THEN
+     !
+     sum_mm = 0.D0
+     DO na = 1, nat
+        sum_mm = sum_mm + &
+                 force_sol(1,na)**2 + force_sol(2,na)**2 + force_sol(3,na)**2
+     END DO
+     sum_mm = SQRT( sum_mm )
+     WRITE ( stdout, '(/,5x, "Total 3D-RISM Solvation Force = ",F12.6)') sum_mm
+     !
+  END IF
+  !
+  DEALLOCATE( forcenl, forcelc, forcecc, forceh, forceion, forcescc )
+  IF ( llondon  ) DEALLOCATE( force_disp       )
+  IF ( ldftd3   ) DEALLOCATE( force_d3         )
+  IF ( lxdm     ) DEALLOCATE( force_disp_xdm   ) 
+  IF ( lelfield ) DEALLOCATE( forces_bp_efield )
+  IF ( lrism    ) DEALLOCATE( force_sol        )
+  IF(ALLOCATED(force_mt))   DEALLOCATE( force_mt )
+  !
+  ! FIXME: what is the following line good for?
+  !
+  lforce = .TRUE.
+  !
+  CALL stop_clock( 'forces' )
+  !
+  IF ( ( sumfor < 10.D0*sumscf ) .AND. ( sumfor > nat*eps ) ) &
+  WRITE( stdout,'(5x,"SCF correction compared to forces is large: ", &
+                   &  "reduce conv_thr to get better values")')
+  RETURN
+  !
+9035 FORMAT(5X,'atom ',I4,' type ',I2,'   force = ',3F14.8)
+  !
+END SUBROUTINE forces