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minimal changes in many files

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This commit is contained in:
Pierre-Francois Loos 2023-12-03 18:47:30 +01:00
parent 9076855abe
commit 04c70f18d8
158 changed files with 1040 additions and 1092 deletions
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59
src/AOtoMO/AOtoMO_ERI_GHF.f90
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@ -36,63 +36,4 @@ subroutine AOtoMO_ERI_GHF(nBas,nBas2,c1,c2,ERI_AO,ERI_MO)
call dgemm('T','N',nBas2**3,nBas2,nBas,1d0,scr,nBas,c2(1,1),nBas,0d0,ERI_MO,nBas2**3) call dgemm('T','N',nBas2**3,nBas2,nBas,1d0,scr,nBas,c2(1,1),nBas,0d0,ERI_MO,nBas2**3)
! Four-index transform via semi-direct O(N^5) algorithm
! scr(:,:,:,:) = 0d0
! do l=1,nBas2
! do si=1,nBas
! do la=1,nBas
! do nu=1,nBas
! do mu=1,nBas
! scr(mu,nu,la,l) = scr(mu,nu,la,l) + ERI_AO(mu,nu,la,si)*c2(si,l)
! enddo
! enddo
! enddo
! enddo
! enddo
! ERI_MO(:,:,:,:) = 0d0
! do l=1,nBas2
! do la=1,nBas
! do nu=1,nBas
! do i=1,nBas2
! do mu=1,nBas
! ERI_MO(i,nu,la,l) = ERI_MO(i,nu,la,l) + c1(mu,i)*scr(mu,nu,la,l)
! enddo
! enddo
! enddo
! enddo
! enddo
! scr(:,:,:,:) = 0d0
! do l=1,nBas2
! do k=1,nBas2
! do la=1,nBas
! do nu=1,nBas
! do i=1,nBas2
! scr(i,nu,k,l) = scr(i,nu,k,l) + ERI_MO(i,nu,la,l)*c1(la,k)
! enddo
! enddo
! enddo
! enddo
! enddo
! ERI_MO(:,:,:,:) = 0d0
! do l=1,nBas2
! do k=1,nBas2
! do j=1,nBas2
! do i=1,nBas2
! do nu=1,nBas
! ERI_MO(i,j,k,l) = ERI_MO(i,j,k,l) + c2(nu,j)*scr(i,nu,k,l)
! enddo
! enddo
! enddo
! enddo
! enddo
end subroutine end subroutine

15
src/GW/RG0W0.f90
View File

@ -56,6 +56,8 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
double precision,allocatable :: XmY(:,:) double precision,allocatable :: XmY(:,:)
double precision,allocatable :: rho(:,:,:) double precision,allocatable :: rho(:,:,:)
double precision,allocatable :: W(:,:,:,:)
double precision,allocatable :: eGWlin(:) double precision,allocatable :: eGWlin(:)
double precision,allocatable :: eGW(:) double precision,allocatable :: eGW(:)
@ -161,10 +163,6 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
call print_RG0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM) call print_RG0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
! Deallocate memory
deallocate(SigC,Z,Om,XpY,XmY,rho)
! Perform BSE calculation ! Perform BSE calculation
if(dophBSE) then if(dophBSE) then
@ -235,6 +233,15 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
end if end if
! if(.true.) then
! allocate(W(nBas,nBas,nBas,nBas))
! call GW_phBSE_static_kernel(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,Om,rho,W)
! call pCCD(dotest,264,1d-7,5,nBas,nC,nO,nV,nR,ERI,W,ERHF,eGW)
! deallocate(W)
! end if
! Testing zone ! Testing zone
if(dotest) then if(dotest) then