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quantum-espresso/PW/gweights.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
!
D3/Makefile : missing add_efield added cegterg, regterg: use GEMM instead of GEMV, do not require any longer evc, et to be dimensioned nbndx (et is now dimensioned (nbnd,nkstot)) - misc. cleanup Il calcolo di (H-eS)*psi ('update') nella diagonalizzazione iterativa prendeva un tempo esagerato. L'ho modificata in modo da usare prodotti matrice-matrice su tutti gli psi invece che matrice-vettore su ogni psi, se piu' di 1/4 dei vettori non e' a convergenza. La cosa e' fatta a naso e richiede ulteriori di prove, ma mi sembra che apporti dei miglioramenti. In TODO ho messo una lista di cose da fare. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@145 c92efa57-630b-4861-b058-cf58834340f0
2003-04-07 20:55:29 +08:00
! Copyright (C) 2001-2003 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 .
!
!
!--------------------------------------------------------------------
D3/Makefile : missing add_efield added cegterg, regterg: use GEMM instead of GEMV, do not require any longer evc, et to be dimensioned nbndx (et is now dimensioned (nbnd,nkstot)) - misc. cleanup Il calcolo di (H-eS)*psi ('update') nella diagonalizzazione iterativa prendeva un tempo esagerato. L'ho modificata in modo da usare prodotti matrice-matrice su tutti gli psi invece che matrice-vettore su ogni psi, se piu' di 1/4 dei vettori non e' a convergenza. La cosa e' fatta a naso e richiede ulteriori di prove, ma mi sembra che apporti dei miglioramenti. In TODO ho messo una lista di cose da fare. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@145 c92efa57-630b-4861-b058-cf58834340f0
2003-04-07 20:55:29 +08:00
subroutine gweights (nks, wk, nbnd, nelec, degauss, ngauss, &
new PW feature: nelup and neldw variables can be read from input and used to set up the occupations of spin up and spin down electrons separately. It can be used with both metallic and fixed occupations. In the former case two Fermi energies are defined, in the latter nelup and neldw must be both integer. In all cases nelec must also be explicitely defined and nelup + neldw = nelec must hold. Not fully tested, please report problems and complaints to SdG git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1717 c92efa57-630b-4861-b058-cf58834340f0
2005-03-17 22:47:46 +08:00
et, ef, demet, wg, is, isk)
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 weights with the gaussian spreading technique
Extensive module cleanup: DP moved from wrong place (parameters) to the correct place (kinds); module "varie" replaced by "control_flags" (not yet in pwcom, though) - many many files changed. 64-bit cpus (Opteron, maybe Itanium) should now work if __LINUX64 is defined git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@513 c92efa57-630b-4861-b058-cf58834340f0
2004-01-23 23:08:03 +08:00
USE kinds
module allocate, calls to mallocate, mfree removed pointers replaced by allocatable whenever possible git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@56 c92efa57-630b-4861-b058-cf58834340f0
2003-02-08 00:04:36 +08:00
implicit none
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
!
new PW feature: nelup and neldw variables can be read from input and used to set up the occupations of spin up and spin down electrons separately. It can be used with both metallic and fixed occupations. In the former case two Fermi energies are defined, in the latter nelup and neldw must be both integer. In all cases nelec must also be explicitely defined and nelup + neldw = nelec must hold. Not fully tested, please report problems and complaints to SdG git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1717 c92efa57-630b-4861-b058-cf58834340f0
2005-03-17 22:47:46 +08:00
integer, intent(in) :: nks, nbnd, ngauss
real(kind=DP), intent(in) :: wk (nks), et (nbnd, nks), nelec, degauss
real(kind=DP), intent(out) :: wg (nbnd, nks), ef, demet
integer, intent(in) :: is, isk(nks)
D3/Makefile : missing add_efield added cegterg, regterg: use GEMM instead of GEMV, do not require any longer evc, et to be dimensioned nbndx (et is now dimensioned (nbnd,nkstot)) - misc. cleanup Il calcolo di (H-eS)*psi ('update') nella diagonalizzazione iterativa prendeva un tempo esagerato. L'ho modificata in modo da usare prodotti matrice-matrice su tutti gli psi invece che matrice-vettore su ogni psi, se piu' di 1/4 dei vettori non e' a convergenza. La cosa e' fatta a naso e richiede ulteriori di prove, ma mi sembra che apporti dei miglioramenti. In TODO ho messo una lista di cose da fare. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@145 c92efa57-630b-4861-b058-cf58834340f0
2003-04-07 20:55:29 +08:00
!
module allocate, calls to mallocate, mfree removed pointers replaced by allocatable whenever possible git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@56 c92efa57-630b-4861-b058-cf58834340f0
2003-02-08 00:04:36 +08:00
integer :: kpoint, ibnd
D3/Makefile : missing add_efield added cegterg, regterg: use GEMM instead of GEMV, do not require any longer evc, et to be dimensioned nbndx (et is now dimensioned (nbnd,nkstot)) - misc. cleanup Il calcolo di (H-eS)*psi ('update') nella diagonalizzazione iterativa prendeva un tempo esagerato. L'ho modificata in modo da usare prodotti matrice-matrice su tutti gli psi invece che matrice-vettore su ogni psi, se piu' di 1/4 dei vettori non e' a convergenza. La cosa e' fatta a naso e richiede ulteriori di prove, ma mi sembra che apporti dei miglioramenti. In TODO ho messo una lista di cose da fare. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@145 c92efa57-630b-4861-b058-cf58834340f0
2003-04-07 20:55:29 +08:00
real(kind=DP) , external :: wgauss, w1gauss
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
! Calculate the Fermi energy ef
The array of communicators was non necessary (thanks to SdG): removed everywhere. Fixed a serious bug in para.f90 (introduced in the last commit). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@744 c92efa57-630b-4861-b058-cf58834340f0
2004-03-25 00:30:44 +08:00
new PW feature: nelup and neldw variables can be read from input and used to set up the occupations of spin up and spin down electrons separately. It can be used with both metallic and fixed occupations. In the former case two Fermi energies are defined, in the latter nelup and neldw must be both integer. In all cases nelec must also be explicitely defined and nelup + neldw = nelec must hold. Not fully tested, please report problems and complaints to SdG git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1717 c92efa57-630b-4861-b058-cf58834340f0
2005-03-17 22:47:46 +08:00
call efermig (et, nbnd, nks, nelec, wk, degauss, ngauss, ef, is, isk)
module allocate, calls to mallocate, mfree removed pointers replaced by allocatable whenever possible git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@56 c92efa57-630b-4861-b058-cf58834340f0
2003-02-08 00:04:36 +08:00
demet = 0.d0
do kpoint = 1, nks
new PW feature: nelup and neldw variables can be read from input and used to set up the occupations of spin up and spin down electrons separately. It can be used with both metallic and fixed occupations. In the former case two Fermi energies are defined, in the latter nelup and neldw must be both integer. In all cases nelec must also be explicitely defined and nelup + neldw = nelec must hold. Not fully tested, please report problems and complaints to SdG git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1717 c92efa57-630b-4861-b058-cf58834340f0
2005-03-17 22:47:46 +08:00
if (is /= 0) then
if (isk(kpoint).ne.is) cycle
end if
module allocate, calls to mallocate, mfree removed pointers replaced by allocatable whenever possible git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@56 c92efa57-630b-4861-b058-cf58834340f0
2003-02-08 00:04:36 +08:00
do ibnd = 1, nbnd
D3/Makefile : missing add_efield added cegterg, regterg: use GEMM instead of GEMV, do not require any longer evc, et to be dimensioned nbndx (et is now dimensioned (nbnd,nkstot)) - misc. cleanup Il calcolo di (H-eS)*psi ('update') nella diagonalizzazione iterativa prendeva un tempo esagerato. L'ho modificata in modo da usare prodotti matrice-matrice su tutti gli psi invece che matrice-vettore su ogni psi, se piu' di 1/4 dei vettori non e' a convergenza. La cosa e' fatta a naso e richiede ulteriori di prove, ma mi sembra che apporti dei miglioramenti. In TODO ho messo una lista di cose da fare. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@145 c92efa57-630b-4861-b058-cf58834340f0
2003-04-07 20:55:29 +08:00
! Calculate the gaussian weights
new PW feature: nelup and neldw variables can be read from input and used to set up the occupations of spin up and spin down electrons separately. It can be used with both metallic and fixed occupations. In the former case two Fermi energies are defined, in the latter nelup and neldw must be both integer. In all cases nelec must also be explicitely defined and nelup + neldw = nelec must hold. Not fully tested, please report problems and complaints to SdG git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1717 c92efa57-630b-4861-b058-cf58834340f0
2005-03-17 22:47:46 +08:00
wg (ibnd, kpoint) = wk (kpoint) * &
wgauss ( (ef-et(ibnd,kpoint)) / degauss, ngauss)
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
! The correct form of the band energy is \int e n(e) de for e<ef
! demet is the correction to add to the sum of eigenvalues
new PW feature: nelup and neldw variables can be read from input and used to set up the occupations of spin up and spin down electrons separately. It can be used with both metallic and fixed occupations. In the former case two Fermi energies are defined, in the latter nelup and neldw must be both integer. In all cases nelec must also be explicitely defined and nelup + neldw = nelec must hold. Not fully tested, please report problems and complaints to SdG git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1717 c92efa57-630b-4861-b058-cf58834340f0
2005-03-17 22:47:46 +08:00
demet = demet + wk (kpoint) * &
degauss * w1gauss ( (ef-et(ibnd,kpoint)) / degauss, ngauss)
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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enddo
enddo
module allocate, calls to mallocate, mfree removed pointers replaced by allocatable whenever possible git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@56 c92efa57-630b-4861-b058-cf58834340f0
2003-02-08 00:04:36 +08:00
return
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
end subroutine gweights