LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-12-22 20:35:36 +01:00
Code Releases Activity

opt memory access in Aph & Bph

Browse Source
This commit is contained in:
AbdAmmar 2024-12-01 11:38:55 +01:00
parent 6cfe4a5dec
commit 20900979c4
2 changed files with 31 additions and 31 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

40
src/LR/phLR_A.f90
View File

@ -7,31 +7,31 @@ subroutine phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,Aph)
! Input variables ! Input variables
logical,intent(in) :: dRPA logical,intent(in) :: dRPA
integer,intent(in) :: ispin integer,intent(in) :: ispin
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nV integer,intent(in) :: nV
integer,intent(in) :: nR integer,intent(in) :: nR
integer,intent(in) :: nS integer,intent(in) :: nS
double precision,intent(in) :: lambda double precision,intent(in) :: lambda
double precision,intent(in) :: e(nBas) double precision,intent(in) :: e(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables ! Local variables
double precision :: delta_dRPA double precision :: delta_dRPA
double precision,external :: Kronecker_delta double precision,external :: Kronecker_delta
integer :: i,j,a,b,ia,jb integer :: i,j,a,b,ia,jb
integer :: nn,jb0 integer :: nn,jb0
logical :: i_eq_j logical :: i_eq_j
double precision :: ct1,ct2 double precision :: ct1,ct2
! Output variables ! Output variables
double precision,intent(out) :: Aph(nS,nS) double precision,intent(out) :: Aph(nS,nS)
! Direct RPA ! Direct RPA
@ -60,7 +60,7 @@ subroutine phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,Aph)
do b = nO+1, nBas-nR do b = nO+1, nBas-nR
jb = b + jb0 jb = b + jb0
Aph(ia,jb) = ct1 * ERI(i,b,a,j) + ct2 * ERI(i,b,j,a) Aph(ia,jb) = ct1 * ERI(b,i,j,a) + ct2 * ERI(b,j,a,i)
if(i_eq_j) then if(i_eq_j) then
if(a == b) Aph(ia,jb) = Aph(ia,jb) + e(a) - e(i) if(a == b) Aph(ia,jb) = Aph(ia,jb) + e(a) - e(i)
endif endif
@ -109,7 +109,7 @@ subroutine phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,Aph)
do b = nO+1, nBas-nR do b = nO+1, nBas-nR
jb = b + jb0 jb = b + jb0
Aph(ia,jb) = ct2 * ERI(i,b,j,a) Aph(ia,jb) = ct2 * ERI(b,j,a,i)
if(i_eq_j) then if(i_eq_j) then
if(a == b) Aph(ia,jb) = Aph(ia,jb) + e(a) - e(i) if(a == b) Aph(ia,jb) = Aph(ia,jb) + e(a) - e(i)
endif endif

22
src/LR/phLR_B.f90
View File

@ -7,22 +7,22 @@ subroutine phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph)
! Input variables ! Input variables
logical,intent(in) :: dRPA logical,intent(in) :: dRPA
integer,intent(in) :: ispin,nBas,nC,nO,nV,nR,nS integer,intent(in) :: ispin,nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: lambda double precision,intent(in) :: lambda
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables ! Local variables
double precision :: delta_dRPA double precision :: delta_dRPA
integer :: i,j,a,b,ia,jb integer :: i,j,a,b,ia,jb
integer :: nn,jb0 integer :: nn,jb0
double precision :: ct1,ct2 double precision :: ct1,ct2
! Output variables ! Output variables
double precision,intent(out) :: Bph(nS,nS) double precision,intent(out) :: Bph(nS,nS)
! Direct RPA ! Direct RPA
@ -50,7 +50,7 @@ subroutine phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph)
do b = nO+1, nBas-nR do b = nO+1, nBas-nR
jb = b + jb0 jb = b + jb0
Bph(ia,jb) = ct1 * ERI(i,j,a,b) + ct2 * ERI(i,j,b,a) Bph(ia,jb) = ct1 * ERI(b,i,j,a) + ct2 * ERI(b,j,i,a)
enddo enddo
enddo enddo
enddo enddo
@ -94,7 +94,7 @@ subroutine phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph)
do b = nO+1, nBas-nR do b = nO+1, nBas-nR
jb = b + jb0 jb = b + jb0
Bph(ia,jb) = ct2 * ERI(i,j,b,a) Bph(ia,jb) = ct2 * ERI(b,j,i,a)
enddo enddo
enddo enddo
enddo enddo