mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:34:46 +01:00
debug OO-pCCD
This commit is contained in:
parent
6a829f0cad
commit
348577f72a
152
src/CC/pCCD.f90
152
src/CC/pCCD.f90
@ -19,7 +19,8 @@ subroutine pCCD(dotest,maxIt,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR, &
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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double precision,intent(in) :: ENuc,ERHF
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: eHF(nOrb)
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double precision,intent(in) :: cHF(nBas,nOrb)
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double precision,intent(in) :: PHF(nBas,nBas)
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@ -40,7 +41,7 @@ subroutine pCCD(dotest,maxIt,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR, &
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double precision :: CvgOrb
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double precision :: ECC
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double precision :: EcCC
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double precision :: dECC
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double precision :: EOld
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double precision,allocatable :: eO(:)
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double precision,allocatable :: eV(:)
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@ -52,9 +53,6 @@ subroutine pCCD(dotest,maxIt,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR, &
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double precision,allocatable :: OVVO(:,:)
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double precision,allocatable :: VVVV(:,:)
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double precision,allocatable :: yO(:,:)
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double precision,allocatable :: yV(:,:)
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double precision,allocatable :: r2(:,:)
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double precision,allocatable :: t2(:,:)
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double precision,allocatable :: z2(:,:)
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@ -73,6 +71,7 @@ subroutine pCCD(dotest,maxIt,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR, &
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double precision,allocatable :: ExpKap(:,:)
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integer :: O,V,N
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integer :: Np
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integer :: n_diis
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double precision :: rcond
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double precision,allocatable :: err_diis(:,:)
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@ -93,6 +92,8 @@ subroutine pCCD(dotest,maxIt,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR, &
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V = nV - nR
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N = O + V
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Np = N*N
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!------------------------------------!
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! Star Loop for orbital optimization !
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!------------------------------------!
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@ -102,17 +103,18 @@ subroutine pCCD(dotest,maxIt,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR, &
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allocate(eO(O),eV(V),delta_OV(O,V))
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allocate(OOOO(O,O),OOVV(O,V),OVOV(O,V),OVVO(O,V),VVVV(V,V))
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do i=1,N
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c(:,i) = cHF(:,nC+i)
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do p=1,N
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c(:,p) = cHF(:,nC+p)
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enddo
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CvgOrb = 1d0
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nItOrb = 0
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EOld = ECC
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write(*,*)
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write(*,*)'----------------------------------------------------'
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write(*,*)'| Orbital Optimization for pCCD |'
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write(*,*)'----------------------------------------------------'
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write(*,*)'---------------------------------------'
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write(*,*)'| Orbital Optimization for pCCD |'
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write(*,*)'---------------------------------------'
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do while(CvgOrb > thresh .and. nItOrb < maxIt)
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@ -122,7 +124,7 @@ subroutine pCCD(dotest,maxIt,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR, &
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h = matmul(transpose(c),matmul(Hc,c))
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call AOtoMO_ERI_RHF(nBas,N,c(1,1),ERI_AO(1,1,1,1),ERI_MO(1,1,1,1))
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call AOtoMO_ERI_RHF(nBas,N,c,ERI_AO,ERI_MO)
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! Form energy denominator
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@ -175,14 +177,13 @@ subroutine pCCD(dotest,maxIt,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR, &
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! Star Loop for t amplitudes !
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!----------------------------!
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allocate(t2(O,V),r2(O,V),yO(O,O))
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allocate(t2(O,V),r2(O,V))
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allocate(err_diis(O*V,max_diis),t2_diis(O*V,max_diis))
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CvgAmp = 1d0
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nItAmp = 0
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ECC = ERHF
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EcCC = 0d0
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dECC = ECC
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n_diis = 0
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t2(:,:) = 0d0
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@ -190,41 +191,22 @@ subroutine pCCD(dotest,maxIt,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR, &
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err_diis(:,:) = 0d0
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write(*,*)
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write(*,*)'----------------------------------------------------'
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write(*,*)'| pCCD calculation: t amplitudes |'
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write(*,*)'----------------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
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'|','#','|','E(pCCD)','|','Ec(pCCD)','|','Conv','|'
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write(*,*)'----------------------------------------------------'
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write(*,*)'---------------------------------------'
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write(*,*)'| pCCD calculation: t amplitudes |'
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write(*,*)'---------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X)') &
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'|','#','|','Ec(pCCD)','|','Conv','|'
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write(*,*)'---------------------------------------'
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do while(CvgAmp > thresh .and. nItAmp < maxIt)
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! Increment
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! Increment
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nItAmp = nItAmp + 1
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! Form intermediate array
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yO(:,:) = matmul(t2,transpose(OOVV))
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! Compute residual
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r2(:,:) = OOVV(:,:) + 2d0*delta_OV(:,:)*t2(:,:) &
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- 2d0*(2d0*OVOV(:,:) - OVVO(:,:) - OOVV(:,:)*t2(:,:))*t2(:,:)
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do i=1,O
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do a=1,V
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do j=1,O
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r2(i,a) = r2(i,a) - 2d0*OOVV(j,a)*t2(j,a)*t2(i,a) + OOOO(j,i)*t2(j,a) + yO(i,j)*t2(j,a)
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end do
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do b=1,V
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r2(i,a) = r2(i,a) - 2d0*OOVV(i,b)*t2(i,b)*t2(i,a) + VVVV(a,b)*t2(i,b)
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end do
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end do
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end do
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! Compute residual for t amplitudes
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call pCCD_t_residual(O,V,N,OOVV,OVOV,OVVO,OOOO,VVVV,delta_OV,t2,r2)
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! Check convergence
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@ -243,10 +225,6 @@ subroutine pCCD(dotest,maxIt,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR, &
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end do
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end do
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! Dump results
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ECC = ERHF + EcCC
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! DIIS extrapolation
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if(max_diis > 1) then
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@ -256,17 +234,17 @@ subroutine pCCD(dotest,maxIt,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR, &
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end if
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
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'|',nItAmp,'|',ECC+ENuc,'|',EcCC,'|',CvgAmp,'|'
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X)') &
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'|',nItAmp,'|',EcCC,'|',CvgAmp,'|'
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end do
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write(*,*)'----------------------------------------------------'
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write(*,*)'---------------------------------------'
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!---------------------------!
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! End Loop for t amplitudes !
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!---------------------------!
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deallocate(r2,yO)
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deallocate(r2)
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deallocate(err_diis,t2_diis)
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! Did it actually converge?
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@ -286,7 +264,7 @@ subroutine pCCD(dotest,maxIt,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR, &
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! Start Loop for z amplitudes !
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!-----------------------------!
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allocate(z2(O,V),r2(O,V),yO(O,O),yV(V,V))
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allocate(z2(O,V),r2(O,V))
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allocate(err_diis(O*V,max_diis),z2_diis(O*V,max_diis))
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CvgAmp = 1d0
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@ -297,44 +275,22 @@ subroutine pCCD(dotest,maxIt,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR, &
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err_diis(:,:) = 0d0
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write(*,*)
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write(*,*)'----------------------------------------------------'
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write(*,*)'| pCCD calculation: z amplitudes |'
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write(*,*)'----------------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
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'|','#','|','E(pCCD)','|','Ec(pCCD)','|','Conv','|'
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write(*,*)'----------------------------------------------------'
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write(*,*)'---------------------------------------'
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write(*,*)'| pCCD calculation: z amplitudes |'
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write(*,*)'---------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X)') &
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'|','#','|','Ec(pCCD)','|','Conv','|'
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write(*,*)'---------------------------------------'
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do while(CvgAmp > thresh .and. nItAmp < maxIt)
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! Increment
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! Increment
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nItAmp = nItAmp + 1
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! Form intermediate array
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yO(:,:) = matmul(OOVV,transpose(t2))
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yV(:,:) = matmul(transpose(OOVV),t2)
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! Compute residual
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r2(:,:) = OOVV(:,:) + 2d0*delta_OV(:,:)*z2(:,:) &
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- 2d0*(2d0*OVOV(:,:) - OVVO(:,:) - 2d0*OOVV(:,:)*t2(:,:))*z2(:,:)
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do i=1,O
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do a=1,V
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do j=1,O
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r2(i,a) = r2(i,a) - 2d0*OOVV(j,a)*t2(j,a)*z2(i,a) - 2d0*OOVV(i,a)*z2(j,a)*t2(j,a) &
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+ OOOO(i,j)*z2(j,a) + yO(i,j)*z2(j,a)
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end do
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do b=1,V
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r2(i,a) = r2(i,a) - 2d0*OOVV(i,b)*t2(i,b)*z2(i,a) - 2d0*OOVV(i,a)*z2(i,b)*t2(i,b) &
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+ VVVV(b,a)*z2(i,b) + yV(a,b)*z2(i,b)
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end do
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end do
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end do
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! Compute residual for the z amplitudes
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call pCCD_z_residual(O,V,N,OOVV,OVOV,OVVO,OOOO,VVVV,delta_OV,t2,z2,r2)
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! Check convergence
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@ -353,18 +309,18 @@ subroutine pCCD(dotest,maxIt,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR, &
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end if
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
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'|',nItAmp,'|',ECC+ENuc,'|',EcCC,'|',CvgAmp,'|'
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X)') &
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'|',nItAmp,'|',EcCC,'|',CvgAmp,'|'
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end do
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write(*,*)'----------------------------------------------------'
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write(*,*)'---------------------------------------'
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write(*,*)
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!---------------------------!
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! End Loop for z ampltiudes !
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!---------------------------!
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deallocate(r2,yO,yV)
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deallocate(r2)
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deallocate(err_diis,z2_diis)
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! Did it actually converge?
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@ -386,7 +342,7 @@ subroutine pCCD(dotest,maxIt,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR, &
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allocate(rdm1(N,N),rdm2(N,N,N,N))
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call pCCD_rdm(O,V,N,ENuc,h,ERI_MO,t2,z2,rdm1,rdm2)
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call pCCD_rdm(O,V,N,ENuc,h,ERI_MO,t2,z2,rdm1,rdm2,ECC)
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deallocate(t2,z2)
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@ -394,34 +350,36 @@ subroutine pCCD(dotest,maxIt,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR, &
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! Compute orbital gradient !
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!--------------------------!
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allocate(grad(N**2))
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allocate(grad(Np))
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call pCCD_orbital_gradient(O,V,N,h,ERI_MO,rdm1,rdm2,grad)
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call pCCD_orbital_gradient(O,V,N,Np,h,ERI_MO,rdm1,rdm2,grad)
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! Check convergence of orbital optimization
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CvgOrb = maxval(abs(grad))
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write(*,*) '----------------------------------------------------------'
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write(*,'(A10,I4,A30)') ' Iteration',nItOrb,'for pCCD orbital optimization'
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write(*,*) '----------------------------------------------------------'
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write(*,'(A40,F16.10,A3)') ' Convergence of orbital gradient = ',CvgOrb,' au'
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write(*,'(A40,F16.10,A3)') ' Energy difference = ',ECC-dECC,' au'
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write(*,'(A40,F16.10,A3)') ' Energy difference = ',ECC-EOld,' au'
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write(*,*) '----------------------------------------------------------'
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write(*,*)
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dECC = ECC
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EOld = ECC
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!-------------------------!
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! Compute orbital Hessian !
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!-------------------------!
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allocate(hess(N**2,N**2))
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allocate(hess(Np,Np))
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call pCCD_orbital_hessian(O,V,N,h,ERI_MO,rdm1,rdm2,hess)
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call pCCD_orbital_hessian(O,V,N,Np,h,ERI_MO,rdm1,rdm2,hess)
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deallocate(rdm1,rdm2)
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allocate(hessInv(N**2,N**2))
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allocate(hessInv(Np,Np))
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call inverse_matrix(N**2,hess,hessInv)
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call inverse_matrix(Np,hess,hessInv)
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deallocate(hess)
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@ -1,4 +1,4 @@
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subroutine pCCD_orbital_gradient(O,V,N,h,ERI_MO,rdm1,rdm2,grad)
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subroutine pCCD_orbital_gradient(O,V,N,Np,h,ERI_MO,rdm1,rdm2,grad)
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! Compute the orbital gradient at the pCCD level
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@ -9,6 +9,7 @@ subroutine pCCD_orbital_gradient(O,V,N,h,ERI_MO,rdm1,rdm2,grad)
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integer,intent(in) :: O
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integer,intent(in) :: V
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integer,intent(in) :: N
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integer,intent(in) :: Np
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double precision,intent(in) :: h(N,N)
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double precision,intent(in) :: ERI_MO(N,N,N,N)
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double precision,intent(in) :: rdm1(N,N)
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@ -19,11 +20,11 @@ subroutine pCCD_orbital_gradient(O,V,N,h,ERI_MO,rdm1,rdm2,grad)
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integer :: p,q,r,s,t
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integer :: pq
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logical,parameter :: debug = .false.
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logical,parameter :: debug = .true.
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! Output variables
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double precision,intent(out) :: grad(N**2)
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double precision,intent(out) :: grad(Np)
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! Compute gradient
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@ -50,6 +51,8 @@ subroutine pCCD_orbital_gradient(O,V,N,h,ERI_MO,rdm1,rdm2,grad)
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end do
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end do
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! Dump gradient
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if(debug) then
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write(*,*) 'Orbital gradient at the pCCD level:'
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@ -1,4 +1,4 @@
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subroutine pCCD_orbital_hessian(O,V,N,h,ERI_MO,rdm1,rdm2,hess)
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subroutine pCCD_orbital_hessian(O,V,N,Np,h,ERI_MO,rdm1,rdm2,hess)
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! Compute the orbital hessian at the pCCD level
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@ -9,6 +9,7 @@ subroutine pCCD_orbital_hessian(O,V,N,h,ERI_MO,rdm1,rdm2,hess)
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integer,intent(in) :: O
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integer,intent(in) :: V
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integer,intent(in) :: N
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integer,intent(in) :: Np
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double precision,intent(in) :: h(N,N)
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double precision,intent(in) :: ERI_MO(N,N,N,N)
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double precision,intent(in) :: rdm1(N,N)
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@ -19,7 +20,7 @@ subroutine pCCD_orbital_hessian(O,V,N,h,ERI_MO,rdm1,rdm2,hess)
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integer :: p,q,r,s,t,u,w
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integer :: pq,rs
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logical,parameter :: debug = .false.
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logical,parameter :: debug = .true.
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double precision,allocatable :: tmp(:,:,:,:)
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@ -27,7 +28,7 @@ subroutine pCCD_orbital_hessian(O,V,N,h,ERI_MO,rdm1,rdm2,hess)
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! Output variables
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||||
|
||||
double precision,intent(out) :: hess(N**2,N**2)
|
||||
double precision,intent(out) :: hess(Np,Np)
|
||||
|
||||
! Compute intermediate array
|
||||
|
||||
@ -110,10 +111,12 @@ subroutine pCCD_orbital_hessian(O,V,N,h,ERI_MO,rdm1,rdm2,hess)
|
||||
end do
|
||||
end do
|
||||
|
||||
! Dump Hessian
|
||||
|
||||
if(debug) then
|
||||
|
||||
write(*,*) 'Orbital Hessian at the pCCD level:'
|
||||
call matout(N**2,N**2,hess)
|
||||
call matout(Np,Np,hess)
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine pCCD_rdm(O,V,N,ENuc,h,ERI_MO,t2,z2,rdm1,rdm2)
|
||||
subroutine pCCD_rdm(O,V,N,ENuc,h,ERI_MO,t2,z2,rdm1,rdm2,ECC)
|
||||
|
||||
! Compute the 1RDM and 2RDM at the pCCD level
|
||||
|
||||
@ -38,6 +38,7 @@ subroutine pCCD_rdm(O,V,N,ENuc,h,ERI_MO,t2,z2,rdm1,rdm2)
|
||||
|
||||
double precision,intent(out) :: rdm1(N,N)
|
||||
double precision,intent(out) :: rdm2(N,N,N,N)
|
||||
double precision,intent(out) :: ECC
|
||||
|
||||
! Allocate memory
|
||||
|
||||
@ -209,10 +210,12 @@ subroutine pCCD_rdm(O,V,N,ENuc,h,ERI_MO,t2,z2,rdm1,rdm2)
|
||||
|
||||
E2 = 0.5d0*E2
|
||||
|
||||
ECC = E1 + E2
|
||||
|
||||
write(*,'(A25,F16.10)') ' One-electron energy = ',E1
|
||||
write(*,'(A25,F16.10)') ' Two-electron energy = ',E2
|
||||
write(*,'(A25,F16.10)') ' Electronic energy = ',E1 + E2
|
||||
write(*,'(A25,F16.10)') ' Total energy = ',E1 + E2 + ENuc
|
||||
write(*,'(A25,F16.10)') ' Electronic energy = ',ECC
|
||||
write(*,'(A25,F16.10)') ' Total pCCD energy = ',ECC + ENuc
|
||||
write(*,*)
|
||||
|
||||
end
|
||||
|
||||
57
src/CC/pCCD_t_residual.f90
Normal file
57
src/CC/pCCD_t_residual.f90
Normal file
@ -0,0 +1,57 @@
|
||||
subroutine pCCD_t_residual(O,V,N,OOVV,OVOV,OVVO,OOOO,VVVV,delta_OV,t2,r2)
|
||||
|
||||
! Compute the residual for the t amplitudes at the pCCD level
|
||||
|
||||
implicit none
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: O
|
||||
integer,intent(in) :: V
|
||||
integer,intent(in) :: N
|
||||
double precision,intent(in) :: OOVV(O,V)
|
||||
double precision,intent(in) :: OVOV(O,V)
|
||||
double precision,intent(in) :: OVVO(O,V)
|
||||
double precision,intent(in) :: OOOO(O,O)
|
||||
double precision,intent(in) :: VVVV(V,V)
|
||||
double precision,intent(in) :: delta_OV(O,V)
|
||||
double precision,intent(in) :: t2(O,V)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,j,a,b
|
||||
|
||||
double precision,allocatable :: yO(:,:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: r2(O,V)
|
||||
|
||||
! Allocate memory
|
||||
|
||||
allocate(yO(O,O))
|
||||
|
||||
! Form intermediate array
|
||||
|
||||
yO(:,:) = matmul(t2,transpose(OOVV))
|
||||
|
||||
! Compute residual
|
||||
|
||||
r2(:,:) = OOVV(:,:) + 2d0*delta_OV(:,:)*t2(:,:) &
|
||||
- 2d0*(2d0*OVOV(:,:) - OVVO(:,:) - OOVV(:,:)*t2(:,:))*t2(:,:)
|
||||
|
||||
do i=1,O
|
||||
do a=1,V
|
||||
|
||||
do j=1,O
|
||||
r2(i,a) = r2(i,a) - 2d0*OOVV(j,a)*t2(j,a)*t2(i,a) + OOOO(j,i)*t2(j,a) + yO(i,j)*t2(j,a)
|
||||
end do
|
||||
|
||||
do b=1,V
|
||||
r2(i,a) = r2(i,a) - 2d0*OOVV(i,b)*t2(i,b)*t2(i,a) + VVVV(a,b)*t2(i,b)
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end
|
||||
62
src/CC/pCCD_z_residual.f90
Normal file
62
src/CC/pCCD_z_residual.f90
Normal file
@ -0,0 +1,62 @@
|
||||
subroutine pCCD_z_residual(O,V,N,OOVV,OVOV,OVVO,OOOO,VVVV,delta_OV,t2,z2,r2)
|
||||
|
||||
! Compute the residual for the z amplitudes at the pCCD level
|
||||
|
||||
implicit none
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: O
|
||||
integer,intent(in) :: V
|
||||
integer,intent(in) :: N
|
||||
double precision,intent(in) :: OOVV(O,V)
|
||||
double precision,intent(in) :: OVOV(O,V)
|
||||
double precision,intent(in) :: OVVO(O,V)
|
||||
double precision,intent(in) :: OOOO(O,O)
|
||||
double precision,intent(in) :: VVVV(V,V)
|
||||
double precision,intent(in) :: delta_OV(O,V)
|
||||
double precision,intent(in) :: t2(O,V)
|
||||
double precision,intent(in) :: z2(O,V)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,j,a,b
|
||||
|
||||
double precision,allocatable :: yO(:,:)
|
||||
double precision,allocatable :: yV(:,:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: r2(O,V)
|
||||
|
||||
! Allocate memory
|
||||
|
||||
allocate(yO(O,O),yV(V,V))
|
||||
|
||||
! Form intermediate array
|
||||
|
||||
yO(:,:) = matmul(OOVV,transpose(t2))
|
||||
yV(:,:) = matmul(transpose(OOVV),t2)
|
||||
|
||||
! Compute residual
|
||||
|
||||
r2(:,:) = OOVV(:,:) + 2d0*delta_OV(:,:)*z2(:,:) &
|
||||
- 2d0*(2d0*OVOV(:,:) - OVVO(:,:) - 2d0*OOVV(:,:)*t2(:,:))*z2(:,:)
|
||||
|
||||
do i=1,O
|
||||
do a=1,V
|
||||
|
||||
do j=1,O
|
||||
r2(i,a) = r2(i,a) - 2d0*OOVV(j,a)*t2(j,a)*z2(i,a) - 2d0*OOVV(i,a)*z2(j,a)*t2(j,a) &
|
||||
+ OOOO(i,j)*z2(j,a) + yO(i,j)*z2(j,a)
|
||||
end do
|
||||
|
||||
do b=1,V
|
||||
r2(i,a) = r2(i,a) - 2d0*OOVV(i,b)*t2(i,b)*z2(i,a) - 2d0*OOVV(i,a)*z2(i,b)*t2(i,b) &
|
||||
+ VVVV(b,a)*z2(i,b) + yV(a,b)*z2(i,b)
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end
|
||||
Loading…
Reference in New Issue
Block a user