hillclimber 0.1.6__cp313-cp313-macosx_15_0_x86_64.whl

plumed/_lib/lib/plumed/patches/qespresso-6.2.diff/PW/src/forces.f90

@@ -0,0 +1,422 @@
+!
+! Copyright (C) 2001-2011 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 .
+!
+!----------------------------------------------------------------------------
+! TB
+! included gate related forces
+!----------------------------------------------------------------------------
+!
+!----------------------------------------------------------------------------
+SUBROUTINE forces()
+  !----------------------------------------------------------------------------
+  !
+  ! ... This routine is a driver routine which computes the forces
+  ! ... acting on the atoms. The complete expression of the forces
+  ! ... contains four parts which are computed by different routines:
+  !
+  ! ...  a)  force_lc,    local contribution to the forces
+  ! ...  b)  force_cc,    contribution due to NLCC
+  ! ...  c)  force_ew,    contribution due to the electrostatic ewald term
+  ! ...  d)  force_us,    contribution due to the non-local potential
+  ! ...  e)  force_corr,  correction term for incomplete self-consistency
+  ! ...  f)  force_hub,   contribution due to the Hubbard term
+  ! ...  g)  force_london, semi-empirical correction for dispersion forces
+  ! ...  h)  force_d3,    Grimme-D3 (DFT-D3) correction to dispersion forces
+  !
+  !
+  USE kinds,         ONLY : DP
+  USE io_global,     ONLY : stdout
+  USE cell_base,     ONLY : at, bg, alat, omega  
+  USE ions_base,     ONLY : nat, ntyp => nsp, ityp, tau, zv, amass, extfor, atm
+  USE fft_base,      ONLY : dfftp
+  USE gvect,         ONLY : ngm, gstart, ngl, nl, igtongl, g, gg, gcutm
+  USE lsda_mod,      ONLY : nspin
+  USE symme,         ONLY : symvector
+  USE vlocal,        ONLY : strf, vloc
+  USE force_mod,     ONLY : force, lforce, sumfor
+  USE scf,           ONLY : rho
+  USE ions_base,     ONLY : if_pos
+  USE ldaU,          ONLY : lda_plus_u, U_projection
+  USE extfield,      ONLY : tefield, forcefield, gate, forcegate, relaxz
+  USE control_flags, ONLY : gamma_only, remove_rigid_rot, textfor, &
+                            iverbosity, llondon, ldftd3, lxdm, ts_vdw
+  USE plugin_flags
+  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, dftd3_calc
+  USE dftd3_qe,      ONLY: dftd3_pbc_gdisp, dftd3
+
+  USE xdm_module,    ONLY : force_xdm
+  USE tsvdw_module,  ONLY : FtsvdW
+  USE esm,           ONLY : do_comp_esm, esm_bc, esm_force_ew
+  USE qmmm,          ONLY : qmmm_mode
+  !
+  IMPLICIT NONE
+  !
+  REAL(DP), ALLOCATABLE :: forcenl(:,:), &
+                           forcelc(:,:), &
+                           forcecc(:,:), &
+                           forceion(:,:), &
+                           force_disp(:,:),&
+                           force_d3(:,:),&
+                           force_disp_xdm(:,:),&
+                           force_mt(:,:), &
+                           forcescc(:,:), &
+                           forces_bp_efield(:,:), &
+                           forceh(:,:)
+    ! 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)
+  !
+  !
+  CALL start_clock( 'forces' )
+  !
+  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
+  force (:,:)   = 0.D0
+  !
+  ! ... The nonlocal contribution is computed here
+  !
+  CALL force_us( forcenl )
+  !
+  ! ... The local contribution
+  !
+  CALL force_lc( nat, tau, ityp, alat, omega, ngm, ngl, igtongl, &
+                 g, rho%of_r, nl, nspin, gstart, gamma_only, vloc, &
+                 forcelc )
+  !
+  ! ... The NLCC contribution
+  !
+  CALL force_cc( forcecc )
+  !
+  ! ... The Hubbard contribution
+  !     (included by force_us if using beta as local projectors)
+  !
+  IF ( lda_plus_u .AND. U_projection.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 )
+  END IF
+  !
+  ! ... 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 )
+    !
+  END IF
+  !
+  ! ... The Grimme-D3 dispersion correction
+  !
+  IF ( ldftd3 ) THEN
+    !
+    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
+  END IF
+  !
+  !
+  IF (lxdm) THEN
+     ALLOCATE (force_disp_xdm(3,nat))
+     force_disp_xdm = 0._dp
+     force_disp_xdm = force_xdm(nat)
+  end if
+     
+  !
+  ! ... The SCF contribution
+  !
+  CALL force_corr( forcescc )
+  !
+  IF (do_comp_mt) THEN
+    !
+    ALLOCATE ( force_mt ( 3 , nat ) )
+    CALL wg_corr_force( .true.,omega, nat, ntyp, ityp, ngm, g, tau, zv, strf, &
+                        nspin, rho%of_g, force_mt )
+  END IF
+  !
+  ! ... call void routine for user define/ plugin patches on internal forces
+  !
+  call plugin_int_forces()
+  !
+  ! 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.
+        IF ( ts_vdw )  force(ipol,na) = force(ipol,na) + 2.0_dp*FtsvdW(ipol,na)
+        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) 
+
+        sumfor = sumfor + force(ipol,na)
+        !
+     END DO
+     !
+     !TB
+     IF ((gate.and.relaxz).AND.(ipol==3)) WRITE( stdout, '("Total force in z direction = 0 disabled")')
+     !
+     IF ( (do_comp_esm .and. ( esm_bc .ne. 'pbc' )).or.(gate.and.relaxz) ) THEN
+        !
+        ! ... impose total force along xy = 0
+        !
+        DO na = 1, nat
+           IF ( ipol .ne. 3) force(ipol,na) = force(ipol,na)  &
+                                            - sumfor / DBLE ( nat )
+        END DO
+        !
+     ELSE IF ( 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 ) 
+        END DO
+        !
+     ENDIF
+     !
+  END DO
+  !
+  ! ... 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
+  !
+  ! plugin should be called after stress has been computed
+  ! look in run_pwscf.f90
+  !CALL plugin_ext_forces()
+  !
+  ! ... 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)
+  END DO
+  !
+  ! ... forces on fixed coordinates are set to zero ( C.S. 15/10/2003 )
+  !
+  force(:,:)    = force(:,:)    * DBLE( if_pos )
+  forcescc(:,:) = forcescc(:,:) * DBLE( if_pos )
+  !
+  IF ( iverbosity > 0 ) 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 )
+        END DO
+     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 )
+     END DO
+     WRITE( stdout, '(5x,"The ionic contribution  to forces")')
+     DO na = 1, nat
+        WRITE( stdout, 9035) na, ityp(na), ( forceion(ipol,na), ipol = 1, 3 )
+     END DO
+     WRITE( stdout, '(5x,"The local contribution  to forces")')
+     DO na = 1, nat
+        WRITE( stdout, 9035) na, ityp(na), ( forcelc(ipol,na), ipol = 1, 3 )
+     END DO
+     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 )
+     END DO
+     WRITE( stdout, '(5x,"The Hubbard contrib.    to forces")')
+     DO na = 1, nat
+        WRITE( stdout, 9035) na, ityp(na), ( forceh(ipol,na), ipol = 1, 3 )
+     END DO
+     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 )
+     END DO
+     !
+     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)
+        END DO
+     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)
+        END DO
+     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)
+        END DO
+     END IF
+     !
+     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)
+        END DO
+     END IF
+     !
+     ! 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)
+        END DO
+     END IF
+     !
+  END IF
+  !
+  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
+     !
+  END DO
+  !
+  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
+     END DO
+     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
+     END DO
+     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
+     END DO
+     sum_mm = SQRT( sum_mm )
+     WRITE ( stdout, '(/,5x, "Total XDM 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 )
+  !
+  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")')
+  !
+  IF(ALLOCATED(force_mt))   DEALLOCATE( force_mt )
+
+  RETURN
+  !
+9035 FORMAT(5X,'atom ',I4,' type ',I2,'   force = ',3F14.8)
+  !
+END SUBROUTINE forces