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quantum-espresso/D3/d3_exc.f90

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O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
! Copyright (C) 2001 PWSCF 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 .
!
!
!-----------------------------------------------------------------------
Old parallel variables (such as me mypool) removed from D3. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1421 c92efa57-630b-4861-b058-cf58834340f0
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SUBROUTINE d3_exc
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!-----------------------------------------------------------------------
!
! Calculates the contribution to the derivative of the dynamical
! matrix due to the third derivative of the exchange and correlation
! energy
Removed references (now everywhere) to module basis for those variables already in module ions_base. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@958 c92efa57-630b-4861-b058-cf58834340f0
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!
USE ions_base, ONLY : nat
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USE kinds, ONLY : DP
USE pwcom
module scf has been separated from PW/pwcom.f90 (put in PW/scf_mod.f90) in order to reorganize the variables needed for mixing and scf cycle. More changes will follow.... git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4379 c92efa57-630b-4861-b058-cf58834340f0
2007-10-31 22:28:18 +08:00
USE scf, only : rho, rho_core
Old parallel variables (such as me mypool) removed from D3. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1421 c92efa57-630b-4861-b058-cf58834340f0
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USE phcom
USE d3com
Calls to poolbcast replaced by calls to mp_bcast(*,MPI_COMM_ROW). PW/broadcast.f90 PW/poolbcast.f90 removed. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@707 c92efa57-630b-4861-b058-cf58834340f0
2004-03-09 01:21:27 +08:00
USE io_global, ONLY : ionode_id
Again on the old parallel variables. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1424 c92efa57-630b-4861-b058-cf58834340f0
2004-11-04 21:35:00 +08:00
USE mp_global, ONLY : inter_pool_comm, my_image_id, me_pool, &
- reduce replaced by mp_sum git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4798 c92efa57-630b-4861-b058-cf58834340f0
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root_image, npool, intra_pool_comm
USE mp, ONLY : mp_bcast, mp_sum
1) An experimental parallelization of NEB images has been implemented. This required a deep modification of the parallelism in PWscf: there are two new communicators (intra_image_comm and inter_image_comm) and the existing "pool" communicators (intra_pool_comm and inter_pool_comm) are now vectors of length given by the number of parallel images. #ifdef __PARA is no longer needed because all "parallel" variables are always initialized for a serial run and all parallel routines are, in the case of a serial run, dummy routines. The wrappers to MPI routines used only by PWscf are in the PW/para.f90 file. The others (mp_***) are in the Modules/mp.f90. All explicit referencies to mpif.h should be replaced by an "USE parallel_include" (in a serial run parallel_include is simply a dummy module). 2) The extrapolation of both potential and wavefunctions has been rewritten in order to be smarter than before: on the basis of the required extrapolation order, on the basis of the history and on the basis of which files are really present on the disk, the algorithm chooses the extrapolation order. All the algorithms in which ions are moved can use the extrapolation. These are both unstable features: I need the help of everybody to test them. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@742 c92efa57-630b-4861-b058-cf58834340f0
2004-03-24 17:36:50 +08:00
Old parallel variables (such as me mypool) removed from D3. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1421 c92efa57-630b-4861-b058-cf58834340f0
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IMPLICIT NONE
1) An experimental parallelization of NEB images has been implemented. This required a deep modification of the parallelism in PWscf: there are two new communicators (intra_image_comm and inter_image_comm) and the existing "pool" communicators (intra_pool_comm and inter_pool_comm) are now vectors of length given by the number of parallel images. #ifdef __PARA is no longer needed because all "parallel" variables are always initialized for a serial run and all parallel routines are, in the case of a serial run, dummy routines. The wrappers to MPI routines used only by PWscf are in the PW/para.f90 file. The others (mp_***) are in the Modules/mp.f90. All explicit referencies to mpif.h should be replaced by an "USE parallel_include" (in a serial run parallel_include is simply a dummy module). 2) The extrapolation of both potential and wavefunctions has been rewritten in order to be smarter than before: on the basis of the required extrapolation order, on the basis of the history and on the basis of which files are really present on the disk, the algorithm chooses the extrapolation order. All the algorithms in which ions are moved can use the extrapolation. These are both unstable features: I need the help of everybody to test them. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@742 c92efa57-630b-4861-b058-cf58834340f0
2004-03-24 17:36:50 +08:00
Old parallel variables (such as me mypool) removed from D3. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1421 c92efa57-630b-4861-b058-cf58834340f0
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INTEGER :: errcode, ir, ipert, jpert, kpert, npert1, npert2
dbl => DP (defined as previously dbl was) syntax for declarations: real(DP), without "kind=" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2135 c92efa57-630b-4861-b058-cf58834340f0
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REAL (DP) :: d2mxc, rhotot, xq0 (3)
REAL (DP), ALLOCATABLE :: d2muxc (:)
COMPLEX (DP) :: aux
COMPLEX (DP), ALLOCATABLE :: work1 (:), work2 (:), &
Old parallel variables (such as me mypool) removed from D3. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1421 c92efa57-630b-4861-b058-cf58834340f0
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work3 (:), d3dyn1 (:,:,:)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
Old parallel variables (such as me mypool) removed from D3. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1421 c92efa57-630b-4861-b058-cf58834340f0
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ALLOCATE (d2muxc( nrxx))
ALLOCATE (work1 ( nrxx))
ALLOCATE (work2 ( nrxx))
ALLOCATE (work3 ( nrxx))
ALLOCATE (d3dyn1( 3*nat, 3*nat, 3*nat))
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
Old parallel variables (such as me mypool) removed from D3. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1421 c92efa57-630b-4861-b058-cf58834340f0
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IF ( me_pool == root_image ) THEN
!
! Calculates third derivative of Exc
!
d2muxc(:) = 0.d0
DO ir = 1, nrxx
scf_mod again.. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4382 c92efa57-630b-4861-b058-cf58834340f0
2007-11-01 19:19:31 +08:00
rhotot = rho%of_r (ir, 1) + rho_core (ir)
Old parallel variables (such as me mypool) removed from D3. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1421 c92efa57-630b-4861-b058-cf58834340f0
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IF (rhotot > 1.d-30) d2muxc (ir) = d2mxc (rhotot)
IF (rhotot < - 1.d-30) d2muxc (ir) = - d2mxc ( - rhotot)
ENDDO
!
! Calculates the contribution to d3dyn
!
d3dyn1 (:,:,:) = (0.d0, 0.d0)
DO ipert = 1, 3 * nat
IF (q0mode (ipert) ) THEN
CALL davcio_drho (work1, lrdrho, iud0rho, ipert, - 1)
DO jpert = 1, 3 * nat
CALL davcio_drho (work2, lrdrho, iudrho, jpert, - 1)
DO kpert = 1, 3 * nat
CALL davcio_drho (work3, lrdrho, iudrho, kpert, - 1)
End of this set of not-so-fundamental changes. Summary: 1) no more f_defs.h file to be included in fortran files 2) all CMPLX explicitly defined as CMPLX(...,KIND=dp) 3) blas/lapack names in lowercase (not all of them, actually) 4) documentation accordingly updated (plus unrelated changes to user_guide) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5805 c92efa57-630b-4861-b058-cf58834340f0
2009-08-03 17:19:02 +08:00
aux = CMPLX(0.d0, 0.d0,kind=DP)
Old parallel variables (such as me mypool) removed from D3. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1421 c92efa57-630b-4861-b058-cf58834340f0
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DO ir = 1, nrxx
aux = aux + &
d2muxc (ir) * work1 (ir) * &
CONJG (work2 (ir) ) * work3 (ir)
ENDDO
!
- reduce replaced by mp_sum git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4798 c92efa57-630b-4861-b058-cf58834340f0
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CALL mp_sum ( aux, intra_pool_comm )
Old parallel variables (such as me mypool) removed from D3. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1421 c92efa57-630b-4861-b058-cf58834340f0
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!
d3dyn1 (ipert, jpert, kpert) = omega * aux / (nr1 * nr2 * nr3)
!
ENDDO
ENDDO
ENDIF
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
Old parallel variables (such as me mypool) removed from D3. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1421 c92efa57-630b-4861-b058-cf58834340f0
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ENDDO
!
END IF
!
IF ( npool /= 1 ) CALL mp_bcast( d3dyn1, ionode_id, inter_pool_comm )
!
Cleanup in PH/ and D3/, setv removed (please verify collateral damages!) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@698 c92efa57-630b-4861-b058-cf58834340f0
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d3dyn = d3dyn + d3dyn1
d3dyn_aux9 = d3dyn1
Old parallel variables (such as me mypool) removed from D3. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1421 c92efa57-630b-4861-b058-cf58834340f0
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!
DEALLOCATE (d2muxc)
DEALLOCATE (work1)
DEALLOCATE (work2)
DEALLOCATE (work3)
DEALLOCATE (d3dyn1)
!
RETURN
!
END SUBROUTINE d3_exc