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quantum-espresso/PW/g_psi.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
!
Yet another version of the DIIS algorithm (it substitutes the previous one). This version is slower (but not dramatically) than davidson for small systems, faster for large systems (the cross-over is around 300 bands), but there is space for further improvements. A gamma-point version is also implemented (previously missing). An "holes-sniffer" is implemented to prevent holes in the eigenvalues spectrum. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@876 c92efa57-630b-4861-b058-cf58834340f0
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! Copyright (C) 2001-2004 PWSCF group
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
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! 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 .
!
Yet another version of the DIIS algorithm (it substitutes the previous one). This version is slower (but not dramatically) than davidson for small systems, faster for large systems (the cross-over is around 300 bands), but there is space for further improvements. A gamma-point version is also implemented (previously missing). An "holes-sniffer" is implemented to prevent holes in the eigenvalues spectrum. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@876 c92efa57-630b-4861-b058-cf58834340f0
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#define TEST_NEW_PRECONDITIONING
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
!
General cleanup. The threshold for diagonalization (ethr) is now fixed to 1.D-5 at the first scf iteration (iter=1). A check is then performed to verify that the resulting density is adeguate (dr2/nelec > ethr). If it is not the diagonalization goes on with a smaller ethr. For iter > 1 ethr is updated with the old recipe. Also added a warning in update_pot that indicates "problems" in the wfc extrapolation. This problem has not yet been fixed. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@495 c92efa57-630b-4861-b058-cf58834340f0
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!----------------------------------------------------------------------------
SUBROUTINE g_psi( lda, n, m, psi, e )
!----------------------------------------------------------------------------
Iterative diag for Gamma case updated - comments, indent etc. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@150 c92efa57-630b-4861-b058-cf58834340f0
2003-04-09 21:58:05 +08:00
!
General cleanup. The threshold for diagonalization (ethr) is now fixed to 1.D-5 at the first scf iteration (iter=1). A check is then performed to verify that the resulting density is adeguate (dr2/nelec > ethr). If it is not the diagonalization goes on with a smaller ethr. For iter > 1 ethr is updated with the old recipe. Also added a warning in update_pot that indicates "problems" in the wfc extrapolation. This problem has not yet been fixed. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@495 c92efa57-630b-4861-b058-cf58834340f0
2004-01-20 20:26:22 +08:00
! ... This routine computes an estimate of the inverse Hamiltonian
! ... and applies it to m wavefunctions
Iterative diag for Gamma case updated - comments, indent etc. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@150 c92efa57-630b-4861-b058-cf58834340f0
2003-04-09 21:58:05 +08:00
!
Yet another version of the DIIS algorithm (it substitutes the previous one). This version is slower (but not dramatically) than davidson for small systems, faster for large systems (the cross-over is around 300 bands), but there is space for further improvements. A gamma-point version is also implemented (previously missing). An "holes-sniffer" is implemented to prevent holes in the eigenvalues spectrum. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@876 c92efa57-630b-4861-b058-cf58834340f0
2004-05-11 16:11:52 +08:00
USE kinds, ONLY : DP
USE constants, ONLY : eps4
USE g_psi_mod, ONLY : h_diag, s_diag
Iterative diag for Gamma case updated - comments, indent etc. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@150 c92efa57-630b-4861-b058-cf58834340f0
2003-04-09 21:58:05 +08:00
!
General cleanup. The threshold for diagonalization (ethr) is now fixed to 1.D-5 at the first scf iteration (iter=1). A check is then performed to verify that the resulting density is adeguate (dr2/nelec > ethr). If it is not the diagonalization goes on with a smaller ethr. For iter > 1 ethr is updated with the old recipe. Also added a warning in update_pot that indicates "problems" in the wfc extrapolation. This problem has not yet been fixed. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@495 c92efa57-630b-4861-b058-cf58834340f0
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IMPLICIT NONE
Iterative diag for Gamma case updated - comments, indent etc. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@150 c92efa57-630b-4861-b058-cf58834340f0
2003-04-09 21:58:05 +08:00
!
General cleanup. The threshold for diagonalization (ethr) is now fixed to 1.D-5 at the first scf iteration (iter=1). A check is then performed to verify that the resulting density is adeguate (dr2/nelec > ethr). If it is not the diagonalization goes on with a smaller ethr. For iter > 1 ethr is updated with the old recipe. Also added a warning in update_pot that indicates "problems" in the wfc extrapolation. This problem has not yet been fixed. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@495 c92efa57-630b-4861-b058-cf58834340f0
2004-01-20 20:26:22 +08:00
INTEGER :: lda, n, m
! input: the leading dimension of psi
! input: the real dimension of psi
! input: the number of bands
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) :: e(m)
Yet another version of the DIIS algorithm (it substitutes the previous one). This version is slower (but not dramatically) than davidson for small systems, faster for large systems (the cross-over is around 300 bands), but there is space for further improvements. A gamma-point version is also implemented (previously missing). An "holes-sniffer" is implemented to prevent holes in the eigenvalues spectrum. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@876 c92efa57-630b-4861-b058-cf58834340f0
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! input: the eigenvalues
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
2005-08-28 22:09:42 +08:00
COMPLEX(DP) :: psi(lda,m)
Yet another version of the DIIS algorithm (it substitutes the previous one). This version is slower (but not dramatically) than davidson for small systems, faster for large systems (the cross-over is around 300 bands), but there is space for further improvements. A gamma-point version is also implemented (previously missing). An "holes-sniffer" is implemented to prevent holes in the eigenvalues spectrum. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@876 c92efa57-630b-4861-b058-cf58834340f0
2004-05-11 16:11:52 +08:00
! input/output: the psi vector
Iterative diag for Gamma case updated - comments, indent etc. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@150 c92efa57-630b-4861-b058-cf58834340f0
2003-04-09 21:58:05 +08:00
!
General cleanup. The threshold for diagonalization (ethr) is now fixed to 1.D-5 at the first scf iteration (iter=1). A check is then performed to verify that the resulting density is adeguate (dr2/nelec > ethr). If it is not the diagonalization goes on with a smaller ethr. For iter > 1 ethr is updated with the old recipe. Also added a warning in update_pot that indicates "problems" in the wfc extrapolation. This problem has not yet been fixed. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@495 c92efa57-630b-4861-b058-cf58834340f0
2004-01-20 20:26:22 +08:00
! ... Local variables
Iterative diag for Gamma case updated - comments, indent etc. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@150 c92efa57-630b-4861-b058-cf58834340f0
2003-04-09 21:58:05 +08:00
!
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
2005-08-28 22:09:42 +08:00
REAL(DP) :: x, scala, denm
General cleanup. The threshold for diagonalization (ethr) is now fixed to 1.D-5 at the first scf iteration (iter=1). A check is then performed to verify that the resulting density is adeguate (dr2/nelec > ethr). If it is not the diagonalization goes on with a smaller ethr. For iter > 1 ethr is updated with the old recipe. Also added a warning in update_pot that indicates "problems" in the wfc extrapolation. This problem has not yet been fixed. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@495 c92efa57-630b-4861-b058-cf58834340f0
2004-01-20 20:26:22 +08:00
INTEGER :: k, i
! counter on psi functions
! counter on G vectors
!
!
CALL start_clock( 'g_psi' )
!
Yet another version of the DIIS algorithm (it substitutes the previous one). This version is slower (but not dramatically) than davidson for small systems, faster for large systems (the cross-over is around 300 bands), but there is space for further improvements. A gamma-point version is also implemented (previously missing). An "holes-sniffer" is implemented to prevent holes in the eigenvalues spectrum. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@876 c92efa57-630b-4861-b058-cf58834340f0
2004-05-11 16:11:52 +08:00
#if defined (TEST_NEW_PRECONDITIONING)
!
scala = 1.D0
!
DO k = 1, m
General cleanup. The threshold for diagonalization (ethr) is now fixed to 1.D-5 at the first scf iteration (iter=1). A check is then performed to verify that the resulting density is adeguate (dr2/nelec > ethr). If it is not the diagonalization goes on with a smaller ethr. For iter > 1 ethr is updated with the old recipe. Also added a warning in update_pot that indicates "problems" in the wfc extrapolation. This problem has not yet been fixed. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@495 c92efa57-630b-4861-b058-cf58834340f0
2004-01-20 20:26:22 +08:00
!
Yet another version of the DIIS algorithm (it substitutes the previous one). This version is slower (but not dramatically) than davidson for small systems, faster for large systems (the cross-over is around 300 bands), but there is space for further improvements. A gamma-point version is also implemented (previously missing). An "holes-sniffer" is implemented to prevent holes in the eigenvalues spectrum. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@876 c92efa57-630b-4861-b058-cf58834340f0
2004-05-11 16:11:52 +08:00
DO i = 1, n
!
x = ( h_diag(i) - e(k) * s_diag(i) ) * scala
!
denm = ( 1.D0 + x + &
SQRT( 1.D0 + ( x - 1.D0 )*( x - 1.D0 ) ) ) / scala
!
! denm = 1.D0 + 16.D0 * x*x*x*x / &
! ( 27.D0 + 18.D0 * x + 12.D0 * x*x + 8.D0 * x*x*x )
!
psi(i,k) = psi(i,k) / denm
!
General cleanup. The threshold for diagonalization (ethr) is now fixed to 1.D-5 at the first scf iteration (iter=1). A check is then performed to verify that the resulting density is adeguate (dr2/nelec > ethr). If it is not the diagonalization goes on with a smaller ethr. For iter > 1 ethr is updated with the old recipe. Also added a warning in update_pot that indicates "problems" in the wfc extrapolation. This problem has not yet been fixed. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@495 c92efa57-630b-4861-b058-cf58834340f0
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END DO
!
Yet another version of the DIIS algorithm (it substitutes the previous one). This version is slower (but not dramatically) than davidson for small systems, faster for large systems (the cross-over is around 300 bands), but there is space for further improvements. A gamma-point version is also implemented (previously missing). An "holes-sniffer" is implemented to prevent holes in the eigenvalues spectrum. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@876 c92efa57-630b-4861-b058-cf58834340f0
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END DO
!
#else
!
DO k = 1, m
General cleanup. The threshold for diagonalization (ethr) is now fixed to 1.D-5 at the first scf iteration (iter=1). A check is then performed to verify that the resulting density is adeguate (dr2/nelec > ethr). If it is not the diagonalization goes on with a smaller ethr. For iter > 1 ethr is updated with the old recipe. Also added a warning in update_pot that indicates "problems" in the wfc extrapolation. This problem has not yet been fixed. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@495 c92efa57-630b-4861-b058-cf58834340f0
2004-01-20 20:26:22 +08:00
!
Yet another version of the DIIS algorithm (it substitutes the previous one). This version is slower (but not dramatically) than davidson for small systems, faster for large systems (the cross-over is around 300 bands), but there is space for further improvements. A gamma-point version is also implemented (previously missing). An "holes-sniffer" is implemented to prevent holes in the eigenvalues spectrum. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@876 c92efa57-630b-4861-b058-cf58834340f0
2004-05-11 16:11:52 +08:00
DO i = 1, n
!
! ... denm = g2+v(g=0) - e(k)
!
denm = h_diag(i) - e(k) * s_diag(i)
!
denm = SIGN( MAX( ABS( denm ), eps4 ), denm )
!
psi(i,k) = psi(i,k) / denm
!
General cleanup. The threshold for diagonalization (ethr) is now fixed to 1.D-5 at the first scf iteration (iter=1). A check is then performed to verify that the resulting density is adeguate (dr2/nelec > ethr). If it is not the diagonalization goes on with a smaller ethr. For iter > 1 ethr is updated with the old recipe. Also added a warning in update_pot that indicates "problems" in the wfc extrapolation. This problem has not yet been fixed. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@495 c92efa57-630b-4861-b058-cf58834340f0
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END DO
!
Yet another version of the DIIS algorithm (it substitutes the previous one). This version is slower (but not dramatically) than davidson for small systems, faster for large systems (the cross-over is around 300 bands), but there is space for further improvements. A gamma-point version is also implemented (previously missing). An "holes-sniffer" is implemented to prevent holes in the eigenvalues spectrum. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@876 c92efa57-630b-4861-b058-cf58834340f0
2004-05-11 16:11:52 +08:00
END DO
!
#endif
General cleanup. The threshold for diagonalization (ethr) is now fixed to 1.D-5 at the first scf iteration (iter=1). A check is then performed to verify that the resulting density is adeguate (dr2/nelec > ethr). If it is not the diagonalization goes on with a smaller ethr. For iter > 1 ethr is updated with the old recipe. Also added a warning in update_pot that indicates "problems" in the wfc extrapolation. This problem has not yet been fixed. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@495 c92efa57-630b-4861-b058-cf58834340f0
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!
CALL stop_clock( 'g_psi' )
!
RETURN
!
END SUBROUTINE g_psi