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quantum-espresso/PW/rotate_wfc.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
!
Cleanup of wavefunction initialization. Since I wasted two hours hunting for a bug, before I realized that there were two copies of "gamma_only", I wasted two more hours to iuse a single value of "gamma_only" (the one oin control_flags). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4468 c92efa57-630b-4861-b058-cf58834340f0
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! Copyright (C) 2001-2007 Quantum-Espresso 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 .
!
Machine-dependent definitions are now contained in two different files (both in /include): 1) f_defs.h for definitions to be included in FORTRAN files ONLY 2) c_defs.h for definitions to be included in C files ONLY C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1012 c92efa57-630b-4861-b058-cf58834340f0
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#include "f_defs.h"
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
!
Cleanup. Only one auxiliary vector is used (instead of both hpsi and spsi). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@579 c92efa57-630b-4861-b058-cf58834340f0
2004-02-10 16:43:32 +08:00
!----------------------------------------------------------------------------
Cleanup of wavefunction initialization. Since I wasted two hours hunting for a bug, before I realized that there were two copies of "gamma_only", I wasted two more hours to iuse a single value of "gamma_only" (the one oin control_flags). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4468 c92efa57-630b-4861-b058-cf58834340f0
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SUBROUTINE rotate_wfc &
( npwx, npw, nstart, gstart, nbnd, psi, npol, overlap, evc, e )
Cleanup. Only one auxiliary vector is used (instead of both hpsi and spsi). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@579 c92efa57-630b-4861-b058-cf58834340f0
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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
!
Cleanup of wavefunction initialization. Since I wasted two hours hunting for a bug, before I realized that there were two copies of "gamma_only", I wasted two more hours to iuse a single value of "gamma_only" (the one oin control_flags). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4468 c92efa57-630b-4861-b058-cf58834340f0
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! ... Driver routine (maybe it should be an interface) for
Cleanup. Only one auxiliary vector is used (instead of both hpsi and spsi). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@579 c92efa57-630b-4861-b058-cf58834340f0
2004-02-10 16:43:32 +08:00
! ... Hamiltonian diagonalization in the subspace spanned
! ... by nstart states psi ( atomic or random wavefunctions ).
Cleanup of wavefunction initialization. Since I wasted two hours hunting for a bug, before I realized that there were two copies of "gamma_only", I wasted two more hours to iuse a single value of "gamma_only" (the one oin control_flags). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4468 c92efa57-630b-4861-b058-cf58834340f0
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! ... Produces on output nbnd eigenvectors ( nbnd <= nstart ) in evc.
Cleanup. Only one auxiliary vector is used (instead of both hpsi and spsi). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@579 c92efa57-630b-4861-b058-cf58834340f0
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! ... Calls h_psi, s_psi to calculate H|psi> ans S|psi>
! ... It only uses an auxiliary array of the same size as psi.
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
!
- added version of the subroutine with distributed matrixes, this is to avoid the allocation of large arrays for large symulated systems git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4224 c92efa57-630b-4861-b058-cf58834340f0
2007-09-09 06:06:14 +08:00
USE kinds, ONLY : DP
Cleanup of wavefunction initialization. Since I wasted two hours hunting for a bug, before I realized that there were two copies of "gamma_only", I wasted two more hours to iuse a single value of "gamma_only" (the one oin control_flags). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4468 c92efa57-630b-4861-b058-cf58834340f0
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USE control_flags, ONLY : use_para_diag, gamma_only
Cleanup. Only one auxiliary vector is used (instead of both hpsi and spsi). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@579 c92efa57-630b-4861-b058-cf58834340f0
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!
IMPLICIT NONE
!
! ... I/O variables
!
Cleanup of wavefunction initialization. Since I wasted two hours hunting for a bug, before I realized that there were two copies of "gamma_only", I wasted two more hours to iuse a single value of "gamma_only" (the one oin control_flags). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4468 c92efa57-630b-4861-b058-cf58834340f0
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INTEGER, INTENT(IN) :: npw, npwx, nstart, nbnd, gstart, npol
Cleanup. Only one auxiliary vector is used (instead of both hpsi and spsi). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@579 c92efa57-630b-4861-b058-cf58834340f0
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! dimension of the matrix to be diagonalized
! leading dimension of matrix psi, as declared in the calling pgm unit
! input number of states
! output number of states
Cleanup of wavefunction initialization. Since I wasted two hours hunting for a bug, before I realized that there were two copies of "gamma_only", I wasted two more hours to iuse a single value of "gamma_only" (the one oin control_flags). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4468 c92efa57-630b-4861-b058-cf58834340f0
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! first G with nonzero norm
! number of spin polarizations
LOGICAL, INTENT(IN) :: overlap
Cleanup. Only one auxiliary vector is used (instead of both hpsi and spsi). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@579 c92efa57-630b-4861-b058-cf58834340f0
2004-02-10 16:43:32 +08:00
! if .FALSE. : S|psi> not needed
Cleanup of wavefunction initialization. Since I wasted two hours hunting for a bug, before I realized that there were two copies of "gamma_only", I wasted two more hours to iuse a single value of "gamma_only" (the one oin control_flags). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4468 c92efa57-630b-4861-b058-cf58834340f0
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COMPLEX(DP), INTENT(INOUT) :: psi(npwx*npol,nstart), evc(npwx*npol,nbnd)
Cleanup. Only one auxiliary vector is used (instead of both hpsi and spsi). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@579 c92efa57-630b-4861-b058-cf58834340f0
2004-02-10 16:43:32 +08:00
! input and output eigenvectors (may overlap)
Cleanup of wavefunction initialization. Since I wasted two hours hunting for a bug, before I realized that there were two copies of "gamma_only", I wasted two more hours to iuse a single value of "gamma_only" (the one oin control_flags). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4468 c92efa57-630b-4861-b058-cf58834340f0
2007-11-22 22:23:04 +08:00
REAL(DP), INTENT(OUT) :: e(nbnd)
Cleanup. Only one auxiliary vector is used (instead of both hpsi and spsi). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@579 c92efa57-630b-4861-b058-cf58834340f0
2004-02-10 16:43:32 +08:00
! eigenvalues
!
- added version of the subroutine with distributed matrixes, this is to avoid the allocation of large arrays for large symulated systems git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4224 c92efa57-630b-4861-b058-cf58834340f0
2007-09-09 06:06:14 +08:00
CALL start_clock( 'wfcrot' )
!
Cleanup of wavefunction initialization. Since I wasted two hours hunting for a bug, before I realized that there were two copies of "gamma_only", I wasted two more hours to iuse a single value of "gamma_only" (the one oin control_flags). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4468 c92efa57-630b-4861-b058-cf58834340f0
2007-11-22 22:23:04 +08:00
IF( use_para_diag ) THEN
- added version of the subroutine with distributed matrixes, this is to avoid the allocation of large arrays for large symulated systems git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4224 c92efa57-630b-4861-b058-cf58834340f0
2007-09-09 06:06:14 +08:00
!
Cleanup of wavefunction initialization. Since I wasted two hours hunting for a bug, before I realized that there were two copies of "gamma_only", I wasted two more hours to iuse a single value of "gamma_only" (the one oin control_flags). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4468 c92efa57-630b-4861-b058-cf58834340f0
2007-11-22 22:23:04 +08:00
! use data distributed subroutine
- added version of the subroutine with distributed matrixes, this is to avoid the allocation of large arrays for large symulated systems git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4224 c92efa57-630b-4861-b058-cf58834340f0
2007-09-09 06:06:14 +08:00
!
Cleanup of wavefunction initialization. Since I wasted two hours hunting for a bug, before I realized that there were two copies of "gamma_only", I wasted two more hours to iuse a single value of "gamma_only" (the one oin control_flags). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4468 c92efa57-630b-4861-b058-cf58834340f0
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IF ( gamma_only ) THEN
!
CALL protate_wfc_gamma &
( npwx, npw, nstart, gstart, nbnd, psi, overlap, evc, e )
!
ELSE
!
CALL protate_wfc_k &
Some cleanup in diagonalization routines git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4509 c92efa57-630b-4861-b058-cf58834340f0
2007-12-06 18:43:21 +08:00
( npwx, npw, nstart, nbnd, npol, psi, overlap, evc, e )
Cleanup of wavefunction initialization. Since I wasted two hours hunting for a bug, before I realized that there were two copies of "gamma_only", I wasted two more hours to iuse a single value of "gamma_only" (the one oin control_flags). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4468 c92efa57-630b-4861-b058-cf58834340f0
2007-11-22 22:23:04 +08:00
!
END IF
- added version of the subroutine with distributed matrixes, this is to avoid the allocation of large arrays for large symulated systems git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4224 c92efa57-630b-4861-b058-cf58834340f0
2007-09-09 06:06:14 +08:00
!
ELSE
!
Cleanup of wavefunction initialization. Since I wasted two hours hunting for a bug, before I realized that there were two copies of "gamma_only", I wasted two more hours to iuse a single value of "gamma_only" (the one oin control_flags). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4468 c92efa57-630b-4861-b058-cf58834340f0
2007-11-22 22:23:04 +08:00
! use serial subroutines
- added version of the subroutine with distributed matrixes, this is to avoid the allocation of large arrays for large symulated systems git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4224 c92efa57-630b-4861-b058-cf58834340f0
2007-09-09 06:06:14 +08:00
!
Cleanup of wavefunction initialization. Since I wasted two hours hunting for a bug, before I realized that there were two copies of "gamma_only", I wasted two more hours to iuse a single value of "gamma_only" (the one oin control_flags). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4468 c92efa57-630b-4861-b058-cf58834340f0
2007-11-22 22:23:04 +08:00
IF ( gamma_only ) THEN
- added version of the subroutine with distributed matrixes, this is to avoid the allocation of large arrays for large symulated systems git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4224 c92efa57-630b-4861-b058-cf58834340f0
2007-09-09 06:06:14 +08:00
!
Cleanup of wavefunction initialization. Since I wasted two hours hunting for a bug, before I realized that there were two copies of "gamma_only", I wasted two more hours to iuse a single value of "gamma_only" (the one oin control_flags). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4468 c92efa57-630b-4861-b058-cf58834340f0
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CALL rotate_wfc_gamma &
( npwx, npw, nstart, gstart, nbnd, psi, overlap, evc, e )
- added version of the subroutine with distributed matrixes, this is to avoid the allocation of large arrays for large symulated systems git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4224 c92efa57-630b-4861-b058-cf58834340f0
2007-09-09 06:06:14 +08:00
!
Cleanup of wavefunction initialization. Since I wasted two hours hunting for a bug, before I realized that there were two copies of "gamma_only", I wasted two more hours to iuse a single value of "gamma_only" (the one oin control_flags). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4468 c92efa57-630b-4861-b058-cf58834340f0
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ELSE
- added version of the subroutine with distributed matrixes, this is to avoid the allocation of large arrays for large symulated systems git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4224 c92efa57-630b-4861-b058-cf58834340f0
2007-09-09 06:06:14 +08:00
!
Cleanup of wavefunction initialization. Since I wasted two hours hunting for a bug, before I realized that there were two copies of "gamma_only", I wasted two more hours to iuse a single value of "gamma_only" (the one oin control_flags). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4468 c92efa57-630b-4861-b058-cf58834340f0
2007-11-22 22:23:04 +08:00
CALL rotate_wfc_k &
Some cleanup in diagonalization routines git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4509 c92efa57-630b-4861-b058-cf58834340f0
2007-12-06 18:43:21 +08:00
( npwx, npw, nstart, nbnd, npol, psi, overlap, evc, e )
- added version of the subroutine with distributed matrixes, this is to avoid the allocation of large arrays for large symulated systems git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4224 c92efa57-630b-4861-b058-cf58834340f0
2007-09-09 06:06:14 +08:00
!
Cleanup of wavefunction initialization. Since I wasted two hours hunting for a bug, before I realized that there were two copies of "gamma_only", I wasted two more hours to iuse a single value of "gamma_only" (the one oin control_flags). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4468 c92efa57-630b-4861-b058-cf58834340f0
2007-11-22 22:23:04 +08:00
END IF
- added version of the subroutine with distributed matrixes, this is to avoid the allocation of large arrays for large symulated systems git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4224 c92efa57-630b-4861-b058-cf58834340f0
2007-09-09 06:06:14 +08:00
!
Cleanup of wavefunction initialization. Since I wasted two hours hunting for a bug, before I realized that there were two copies of "gamma_only", I wasted two more hours to iuse a single value of "gamma_only" (the one oin control_flags). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4468 c92efa57-630b-4861-b058-cf58834340f0
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END IF
!
Some cleanup in the various diagonalization routines, h_psi and s_psi. Note that both the electric enthalpy term and the noncollinear routines are called by h_psi and s_psi. Changes should be harmless. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4470 c92efa57-630b-4861-b058-cf58834340f0
2007-11-23 05:28:22 +08:00
CALL stop_clock( 'wfcrot' )
!
Cleanup of wavefunction initialization. Since I wasted two hours hunting for a bug, before I realized that there were two copies of "gamma_only", I wasted two more hours to iuse a single value of "gamma_only" (the one oin control_flags). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4468 c92efa57-630b-4861-b058-cf58834340f0
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END SUBROUTINE rotate_wfc