PTEROSOR/QuAcK
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add optimization in GT

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This commit is contained in:
EnzoMonino 2023-07-10 11:53:42 +02:00
parent d93fbcb591
commit 06df6109fa
5 changed files with 55 additions and 27 deletions
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4
input/methods
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@ -13,7 +13,7 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
F F F F F F
T F F F F F
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
F F F F F F
T F F F F F
# * unrestricted version available

2
input/options
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@ -15,4 +15,4 @@
# ACFDT: AC Kx XBS
F T T
# BSE: BSE dBSE dTDA evDyn ppBSE BSE2
F T T F F F
T T T F F F

36
src/GT/GTpp_excitation_density.f90
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@ -44,8 +44,14 @@ subroutine GTpp_excitation_density(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1
if(ispin == 1) then
do p=nC+1,nBas-nR
do q=nC+1,nBas-nR
!$OMP PARALLEL &
!$OMP SHARED(nC,nBas,nR,nO,nVV,nOO,rho1,rho2,ERI,X1,Y1,X2,Y2) &
!$OMP PRIVATE(q,p,ab,cd,kl,ij) &
!$OMP DEFAULT(NONE)
!$OMP DO
do q=nC+1,nBas-nR
do p=nC+1,nBas-nR
do ab=1,nVV
@ -68,7 +74,9 @@ subroutine GTpp_excitation_density(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1
end do
end do
!$OMP END DO
!$OMP DO
do ij=1,nOO
cd = 0
@ -93,7 +101,8 @@ subroutine GTpp_excitation_density(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1
end do
end do
!$OMP END DO
!$OMP END PARALLEL
end if
!----------------------------------------------
@ -102,8 +111,8 @@ subroutine GTpp_excitation_density(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1
if(ispin == 2 .or. ispin == 4) then
do p=nC+1,nBas-nR
do q=nC+1,nBas-nR
do q=nC+1,nBas-nR
do p=nC+1,nBas-nR
! do ab=1,nVV
ab = 0
@ -170,8 +179,14 @@ subroutine GTpp_excitation_density(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1
if(ispin == 3) then
do p=nC+1,nBas-nR
do q=nC+1,nBas-nR
!$OMP PARALLEL &
!$OMP SHARED(nC,nBas,nR,nO,nVV,nOO,rho1,rho2,ERI,X1,Y1,X2,Y2) &
!$OMP PRIVATE(q,p,ab,cd,kl,ij,c,d,k,l) &
!$OMP DEFAULT(NONE)
!$OMP DO
do q=nC+1,nBas-nR
do p=nC+1,nBas-nR
! do ab=1,nVV
ab = 0
@ -197,6 +212,9 @@ subroutine GTpp_excitation_density(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1
end do
end do
!$OMP END DO
!$OMP DO
! do ij=1,nOO
ij = 0
@ -225,6 +243,8 @@ subroutine GTpp_excitation_density(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1
end do
end do
!$OMP END DO
!$OMP END PARALLEL
end if

20
src/GT/dynamic_Tmatrix_A.f90
View File

@ -46,14 +46,16 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
! Build dynamic A matrix
ia = 0
do i=nC+1,nO
do a=nO+1,nBas-nR
ia = ia + 1
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
jb = 0
!$omp parallel do default(private) shared(TA,ZA,Omega1,Omega2,OmBSE,eGT,rho1,rho2,nO,nBas,nVV,nOO,chi,eps,eta,nC,nR,lambda)
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = (b-nO) + (j-1)*(nBas-nO)
ia = 0
do i=nC+1,nO
do a=nO+1,nBas-nR
ia = (a-nO) + (i-1)*(nBas-nO)
chi = 0d0
@ -88,4 +90,6 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
end do
end do
!$omp end parallel do
end subroutine dynamic_Tmatrix_A

20
src/GT/static_Tmatrix_A.f90
View File

@ -34,14 +34,16 @@ subroutine static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,O
TA(:,:) = 0d0
ia = 0
do i=nC+1,nO
do a=nO+1,nBas-nR
ia = ia + 1
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
jb = 0
!$omp parallel do default(private) shared(TA,Omega1,Omega2,rho1,rho2,nO,nBas,nVV,nOO,chi,eps,eta,nC,nR,lambda)
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = (b-nO) + (j-1)*(nBas-nO)
ia = 0
do i=nC+1,nO
do a=nO+1,nBas-nR
ia = (a-nO) + (i-1)*(nBas-nO)
chi = 0d0
@ -63,4 +65,6 @@ subroutine static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,O
enddo
enddo
!$omp end parallel do
end subroutine static_Tmatrix_A