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https://github.com/pfloos/quack
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numgrid test
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002e653cbb
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@ -2,4 +2,4 @@
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2 1 1 0 0
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# Znuc x y z
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H 0. 0. 0.
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H 0. 0. 2.3
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H 0. 0. 1.4
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10
input/basis
10
input/basis
@ -1,4 +1,4 @@
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1 6
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1 9
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S 4
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1 234.0000000 0.0025870
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2 35.1600000 0.0195330
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@ -8,9 +8,17 @@ S 1
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1 0.6669000 1.0000000
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S 1
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1 0.2089000 1.0000000
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S 1
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1 0.0513800 1.0000000
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P 1
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1 3.0440000 1.0000000
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P 1
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1 0.7580000 1.0000000
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P 1
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1 0.1993000 1.0000000
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D 1
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1 1.9650000 1.0000000
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D 1
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1 0.4592000 1.0000000
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@ -13,7 +13,7 @@
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# GGA = 2:
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# Hybrid = 4:
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# Hartree-Fock = 666
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1 RVWN5
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1 RMFL20
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# quadrature grid SG-n
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1
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# Number of states in ensemble (nEns)
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@ -3,7 +3,7 @@
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# MP2 MP3 MP2-F12
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T F F
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# CCD CCSD CCSD(T) drCCD rCCD lCCD pCCD
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F T F F F F F
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F F F F F F F
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# CIS RPA RPAx ppRPA ADC
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F F F F F
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# G0F2 evGF2 G0F3 evGF3
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@ -11,6 +11,6 @@
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# G0W0 evGW qsGW
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F F F
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# G0T0 evGT qsGT
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F F F
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T F F
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# MCMP2
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F
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10
input/weight
10
input/weight
@ -1,4 +1,4 @@
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1 6
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1 9
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S 4
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1 234.0000000 0.0025870
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2 35.1600000 0.0195330
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@ -8,9 +8,17 @@ S 1
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1 0.6669000 1.0000000
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S 1
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1 0.2089000 1.0000000
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S 1
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1 0.0513800 1.0000000
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P 1
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1 3.0440000 1.0000000
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P 1
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1 0.7580000 1.0000000
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P 1
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1 0.1993000 1.0000000
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D 1
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1 1.9650000 1.0000000
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D 1
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1 0.4592000 1.0000000
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@ -669,9 +669,9 @@ program QuAcK
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if(doG0T0) then
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call cpu_time(start_G0T0)
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call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA, &
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singlet_manifold,triplet_manifold,linGW,eta, &
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nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,ERI_MO_basis,eHF)
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! call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA, &
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! singlet_manifold,triplet_manifold,linGW,eta, &
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! nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,ERI_MO_basis,eHF)
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call soG0T0(eta,nBas,nC(1),nO(1),nV(1),nR(1),ENuc,ERHF,ERI_MO_basis,eHF)
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call cpu_time(end_G0T0)
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@ -222,6 +222,16 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
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end do
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! do p=nC+1,nBas-nR
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! do i=nC+1,nO
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! do ab=1,nVV
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! print*,p,i,ab,rho1(p,i,ab)
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! end do
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! end do
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! end do
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! call matout(nVV,nOO,Y1)
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end if
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end subroutine excitation_density_Tmatrix
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@ -25,7 +25,7 @@ subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C_pp)
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! Define the chemical potential
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eF = e(nO) + e(nO+1)
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eF = 0d0
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! eF = 0d0
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! Build C matrix for the singlet manifold
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@ -25,7 +25,7 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp)
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! Define the chemical potential
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eF = e(nO) + e(nO+1)
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eF = 0d0
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! eF = 0d0
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! Build the D matrix for the singlet manifold
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@ -92,10 +92,6 @@ subroutine soG0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
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X1(:,:),Y1(:,:),rho1(:,:,:), &
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X2(:,:),Y2(:,:),rho2(:,:,:))
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rho2(:,:,:) = 0d0
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!----------------------------------------------
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! Compute T-matrix version of the self-energy
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!----------------------------------------------
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@ -9,17 +9,17 @@ subroutine AO_values_grid(nBas,nShell,CenterShell,TotAngMomShell,KShell,DShell,E
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! Input variables
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integer,intent(in) :: nBas,nShell
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double precision,intent(in) :: CenterShell(maxShell,3)
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double precision,intent(in) :: CenterShell(maxShell,ncart)
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integer,intent(in) :: TotAngMomShell(maxShell)
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integer,intent(in) :: KShell(maxShell)
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double precision,intent(in) :: DShell(maxShell,maxK)
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double precision,intent(in) :: ExpShell(maxShell,maxK)
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double precision,intent(in) :: root(3,nGrid)
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double precision,intent(in) :: root(ncart,nGrid)
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integer,intent(in) :: nGrid
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! Local variables
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integer :: atot,nShellFunction,a(3)
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integer :: atot,nShellFunction,a(ncart)
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integer,allocatable :: ShellFunction(:,:)
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double precision :: rASq,xA,yA,zA,norm_coeff,prim
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@ -28,7 +28,7 @@ subroutine AO_values_grid(nBas,nShell,CenterShell,TotAngMomShell,KShell,DShell,E
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! Output variables
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double precision,intent(out) :: AO(nBas,nGrid)
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double precision,intent(out) :: dAO(3,nBas,nGrid)
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double precision,intent(out) :: dAO(ncart,nBas,nGrid)
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! Initialization
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@ -56,15 +56,11 @@ program eDFT
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write(*,*) '******************************************'
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write(*,*)
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! Test numgrid
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! call test_numgrid()
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!------------------------------------------------------------------------
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! Read input information
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!------------------------------------------------------------------------
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! Read number of atoms, number of electrons of the system
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! Read number of atoms, number of electroes of the system
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! nC = number of core orbitals
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! nO = number of occupied orbitals
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! nV = number of virtual orbitals (see below)
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@ -107,7 +103,7 @@ program eDFT
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allocate(S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas), &
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X(nBas,nBas),ERI(nBas,nBas,nBas,nBas),F(nBas,nBas))
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! Read integrals
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! Read integrals
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call cpu_time(start_int)
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@ -133,6 +129,10 @@ program eDFT
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allocate(root(ncart,nGrid),weight(nGrid))
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call quadrature_grid(nRad,nAng,nGrid,root,weight)
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! Test numgrid
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! call test_numgrid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,nRad,nAng,nGrid,root,weight)
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!------------------------------------------------------------------------
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! Calculate AO values at grid points
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!------------------------------------------------------------------------
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@ -7,7 +7,9 @@ subroutine quadrature_grid(nRad,nAng,nGrid,root,weight)
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! Input variables
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integer,intent(in) :: nRad,nAng,nGrid
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integer,intent(in) :: nRad
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integer,intent(in) :: nAng
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integer,intent(in) :: nGrid
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! Local variables
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@ -20,12 +22,12 @@ subroutine quadrature_grid(nRad,nAng,nGrid,root,weight)
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! Output variables
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double precision,intent(out) :: root(3,nGrid)
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double precision,intent(out) :: root(ncart,nGrid)
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double precision,intent(out) :: weight(nGrid)
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! Memory allocation
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allocate(Radius(nRad),RadWeight(nRad),XYZ(3,nAng),XYZWeight(nAng))
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allocate(Radius(nRad),RadWeight(nRad),XYZ(ncart,nAng),XYZWeight(nAng))
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! Findthe radial grid
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@ -49,7 +51,7 @@ subroutine quadrature_grid(nRad,nAng,nGrid,root,weight)
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write(*,50)
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write(*,20)
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do j = 1,nAng
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write(*,60) j,(XYZ(k,j),k=1,3), XYZWeight(j)
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write(*,60) j,(XYZ(k,j),k=1,ncart), XYZWeight(j)
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end do
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write(*,20)
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@ -1,156 +0,0 @@
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subroutine test_numgrid
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! in this test we compute the grid for O
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! in the presence of two H in the H2O molecule
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use numgrid
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use, intrinsic :: iso_c_binding, only: c_ptr
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implicit none
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real(8) :: radial_precision
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integer :: min_num_angular_points
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integer :: max_num_angular_points
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integer :: num_centers
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integer :: proton_charges(3)
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real(8) :: x_coordinates_bohr(3)
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real(8) :: y_coordinates_bohr(3)
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real(8) :: z_coordinates_bohr(3)
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real(8) :: alpha_max
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integer :: max_l_quantum_number
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real(8) :: alpha_min(3)
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integer :: num_points
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integer :: num_radial_points
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integer :: num_angular_points
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real(8), allocatable :: grid_x_bohr(:)
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real(8), allocatable :: grid_y_bohr(:)
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real(8), allocatable :: grid_z_bohr(:)
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real(8), allocatable :: grid_w(:)
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real(8), allocatable :: angular_grid_x_bohr(:)
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real(8), allocatable :: angular_grid_y_bohr(:)
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real(8), allocatable :: angular_grid_z_bohr(:)
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real(8), allocatable :: angular_grid_w(:)
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real(8), allocatable :: radial_grid_r_bohr(:)
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real(8), allocatable :: radial_grid_w(:)
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integer :: center_index
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integer, parameter :: io_unit = 13
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real(8) :: ref(4), own(4)
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integer :: ipoint
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integer :: j
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real(8) :: error
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type(c_ptr) :: context
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radial_precision = 1.0d-12
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min_num_angular_points = 86
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max_num_angular_points = 302
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num_centers = 3
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proton_charges(1) = 8
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proton_charges(2) = 1
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proton_charges(3) = 1
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x_coordinates_bohr(1) = 0.0d0
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x_coordinates_bohr(2) = 1.43d0
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x_coordinates_bohr(3) = -1.43d0
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y_coordinates_bohr(1) = 0.0d0
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y_coordinates_bohr(2) = 0.0d0
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y_coordinates_bohr(3) = 0.0d0
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z_coordinates_bohr(1) = 0.0d0
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z_coordinates_bohr(2) = 1.1d0
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z_coordinates_bohr(3) = 1.1d0
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! oxygen
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alpha_max = 11720.0d0
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max_l_quantum_number = 2
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alpha_min(1) = 0.3023d0
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alpha_min(2) = 0.2753d0
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alpha_min(3) = 1.185d0
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open(unit=io_unit, file='/Users/loos/Work/numgrid/test/reference_grid/cc-pVDZ.txt', access='sequential', action='read')
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context = numgrid_new_atom_grid(radial_precision, &
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min_num_angular_points, &
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max_num_angular_points, &
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proton_charges(1), &
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alpha_max, &
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max_l_quantum_number, &
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alpha_min)
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num_points = numgrid_get_num_grid_points(context)
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if (num_points /= 16364) stop 1
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allocate(grid_x_bohr(num_points))
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allocate(grid_y_bohr(num_points))
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allocate(grid_z_bohr(num_points))
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allocate(grid_w(num_points))
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center_index = 0
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call numgrid_get_grid(context, &
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num_centers, &
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center_index, &
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x_coordinates_bohr, &
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y_coordinates_bohr, &
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z_coordinates_bohr, &
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proton_charges, &
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grid_x_bohr, &
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grid_y_bohr, &
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grid_z_bohr, &
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grid_w)
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do ipoint = 1, num_points
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read(io_unit, *) ref(1), ref(2), ref(3), ref(4)
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own(1) = grid_x_bohr(ipoint)
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own(2) = grid_y_bohr(ipoint)
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own(3) = grid_z_bohr(ipoint)
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own(4) = grid_w(ipoint)
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do j = 1, 4
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error = own(j) - ref(j)
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if (dabs(ref(j)) > 1.0e-15) error = error/ref(j)
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if (dabs(error) > 1.0e-5) stop 1
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end do
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end do
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close(io_unit)
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deallocate(grid_x_bohr)
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deallocate(grid_y_bohr)
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deallocate(grid_z_bohr)
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deallocate(grid_w)
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num_radial_points = numgrid_get_num_radial_grid_points(context)
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if (num_radial_points /= 106) stop 1
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allocate(radial_grid_r_bohr(num_radial_points))
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allocate(radial_grid_w(num_radial_points))
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call numgrid_get_radial_grid(context, &
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radial_grid_r_bohr, &
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radial_grid_w)
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deallocate(radial_grid_r_bohr)
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deallocate(radial_grid_w)
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num_angular_points = 14
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allocate(angular_grid_x_bohr(num_angular_points))
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allocate(angular_grid_y_bohr(num_angular_points))
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allocate(angular_grid_z_bohr(num_angular_points))
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allocate(angular_grid_w(num_angular_points))
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call numgrid_get_angular_grid(num_angular_points, &
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angular_grid_x_bohr, &
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angular_grid_y_bohr, &
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angular_grid_z_bohr, &
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angular_grid_w)
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deallocate(angular_grid_x_bohr)
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deallocate(angular_grid_y_bohr)
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deallocate(angular_grid_z_bohr)
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deallocate(angular_grid_w)
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call numgrid_free_atom_grid(context)
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end subroutine
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