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Reduction in memory requirements for phonon calculation 

with uspp (routine dvanqq) - courtesy of N. Mounet


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1454 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2004-11-18 10:01:58 +00:00
parent d073595767
commit c93c5ea868
5 changed files with 46 additions and 26 deletions
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10
Doc/CREDITS
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@ -47,11 +47,11 @@ A list of further contributors includes:
Dario Alfe', Francesco Antoniella, Mauro Boero, Claudia Bungaro,
Paolo Cazzato, Gabriele Cipriani, Matteo Cococcioni,
Alberto Debernardi, Gernot Deinzer, Oswaldo Dieguez, Guido Fratesi,
Ralph Gebauer, Yosuke Kanai, Axel Kohlmeyer, Konstantin Kudin,
Michele Lazzeri, Kurt Maeder, Francesco Mauri, Pasquale Pavone,
Mickael Profeta, Guido Roma, Manu Sharma, Alexander Smogunov,
Kurt Stokbro, Antonio Tilocca, Renata Wentzcovitch, Yudong Wu,
Xiaofei Wang,
Ralph Gebauer, Martin Hilgeman, Yosuke Kanai, Axel Kohlmeyer,
Konstantin Kudin, Michele Lazzeri, Kurt Maeder, Francesco Mauri,
Nicolas Mounet, Pasquale Pavone, Mickael Profeta, Guido Roma,
Manu Sharma, Alexander Smogunov, Kurt Stokbro, Pascal Thibaudeau,
Antonio Tilocca, Renata Wentzcovitch, Yudong Wu, Xiaofei Wang,
and let us apologize to everybody we have forgotten.
All the material included in this distribution is free software;

12
Doc/ChangeLog
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@ -1,7 +1,19 @@
18 Nov 2004 Reduction in memory requirements for phonon calculation
with uspp (routine dvanqq) - courtesy of N. Mounet
17 Nov 2004 Cleanup and merge of spherical bessel function routines (C.S.)
added script to compute dependencies of a subroutine [Gerardo]
16 Nov 2004 Some non-declared variables explicitly declared (C.S.)
15 Nov 2004 punch_plot can now write the charge density, the total potential
and V_bare+V_H also in the noncollinear case. (ADC)
Small update of the documentation in example02. (ADC)
14 Nov 2004 - more FPMD/CP merging
- new module for merged FPMD/CP restart subroutines
- starting work on XML restart/punchx (cp_restart.f90)
5 Nov 2004 Fixed a bug in the way tetrahedra variables were read/written
on the restart file: since tetra is not alway allocated, the
read_restart_tetra() and write_restart_tetra() can be called

3
Doc/manual.tex
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@ -190,18 +190,21 @@ Gernot Deinzer.
Oswaldo Dieguez,
Guido Fratesi,
Ralph Gebauer,
Martin Hilgeman,
Yosuke Kanai,
Axel Kohlmeyer,
Konstantin Kudin,
Michele Lazzeri,
Kurt Maeder,
Francesco Mauri,
Nicolas Mounet,
Pasquale Pavone,
Mickael Profeta,
Guido Roma,
Manu Sharma,
Alexander Smogunov,
Kurt Stokbro,
Pascal Thibaudeau,
Antonio Tilocca,
Renata Wentzcovitch,
Yudong Wu,

45
PH/dvanqq.f90
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@ -39,8 +39,8 @@ subroutine dvanqq
! the spherical harmonics
complex(kind=DP) :: fact, fact1, ZDOTC
complex(kind=DP), allocatable :: sk (:), aux1 (:), aux2 (:),&
aux3 (:), aux5 (:,:,:), veff (:,:)
complex(kind=DP), allocatable :: aux1 (:), aux2 (:),&
aux3 (:), aux5 (:), veff (:,:)
! work space
complex(kind=DP), allocatable, target :: qgm(:)
! the augmentation function at G
@ -56,11 +56,10 @@ subroutine dvanqq
int2(:,:,:,:,:) = (0.d0, 0.d0)
int4(:,:,:,:,:) = (0.d0, 0.d0)
int5(:,:,:,:,:) = (0.d0, 0.d0)
allocate (sk ( ngm))
allocate (aux1( ngm))
allocate (aux2( ngm))
allocate (aux3( ngm))
allocate (aux5( ngm ,nat, 3 ))
allocate (aux5( ngm))
allocate (qmodg( ngm))
allocate (veff ( nrxx , nspin))
allocate (ylmk0( ngm , lmaxq * lmaxq))
@ -101,19 +100,19 @@ subroutine dvanqq
! We compute here four of the five integrals needed in the phonon
!
fact1 = DCMPLX (0.d0, - tpiba * omega)
do na = 1, nat
nta = ityp (na)
do ig = 1, ngm
sk (ig) = vlocq (ig, nta) * eigts1 (ig1 (ig), na) &
* eigts2 (ig2 (ig), na) &
* eigts3 (ig3 (ig), na)
enddo
do ipol = 1, 3
do ig = 1, ngm
aux5 (ig, na, ipol) = sk (ig) * (g (ipol, ig) + xq (ipol) )
enddo
enddo
enddo
!do na = 1, nat
! nta = ityp (na)
! do ig = 1, ngm
! sk (ig) = vlocq (ig, nta) * eigts1 (ig1 (ig), na) &
! * eigts2 (ig2 (ig), na) &
! * eigts3 (ig3 (ig), na)
! enddo
! do ipol = 1, 3
! do ig = 1, ngm
! aux5 (ig, na, ipol) = sk (ig) * (g (ipol, ig) + xq (ipol) )
! enddo
! enddo
!enddo
do ntb = 1, ntyp
if (tvanp (ntb) ) then
ijh = 0
@ -143,13 +142,20 @@ subroutine dvanqq
!
! nb is the atom of the augmentation function
!
nta = ityp (na)
do ipol = 1, 3
do ig=1, ngm
aux5(ig)=vlocq(ig,nta)*eigts1(ig1 (ig),na) &
* eigts2 (ig2 (ig), na) &
* eigts3 (ig3 (ig), na) &
* (g (ipol, ig) + xq (ipol) )
enddo
int2 (ih, jh, ipol, na, nb) = fact * fact1 * &
ZDOTC (ngm, aux1, 1, aux5(1,na,ipol), 1)
ZDOTC (ngm, aux1, 1, aux5, 1)
do jpol = 1, 3
if (jpol >= ipol) then
do ig = 1, ngm
aux3 (ig) = aux5 (ig, na, ipol) * &
aux3 (ig) = aux5 (ig) * &
(g (jpol, ig) + xq (jpol) )
enddo
int5 (ijh, ipol, jpol, na, nb) = &
@ -243,7 +249,6 @@ subroutine dvanqq
deallocate (aux3)
deallocate (aux2)
deallocate (aux1)
deallocate (sk)
call stop_clock ('dvanqq')
return

2
PH/phq_setup.f90
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@ -138,7 +138,7 @@ subroutine phq_setup
enddo
enddo
!
! 5) Computes the number of occupated bands for each k point
! 5) Computes the number of occupied bands for each k point
!
if (degauss.ne.0.d0) then
!