mirror of
https://github.com/pfloos/quack
synced 2025-01-03 10:05:59 +01:00
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parent
847160ad09
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3
GoDuck
3
GoDuck
@ -11,8 +11,9 @@ if [ $# = 2 ]
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then
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cp examples/molecule."$1" input/molecule
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cp examples/basis."$1"."$2" input/basis
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cp basis/"$2" input/basis.qcaml
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cp examples/basis."$1"."$2" input/weight
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./bin/IntPak
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# ./bin/IntPak
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./bin/QuAcK
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fi
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4
GoQCaml
Executable file
4
GoQCaml
Executable file
@ -0,0 +1,4 @@
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#! /bin/bash
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cd int
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../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz
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@ -2,4 +2,4 @@
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2 7 7 0 0
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# Znuc x y z
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N 0. 0. 0.
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N 0. 0. 3.4
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N 0. 0. 2.0
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@ -2,4 +2,4 @@
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2 7 7 0 0
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# Znuc x y z
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N 0. 0. 0.
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N 0. 0. 3.4
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N 0. 0. 2.0
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148
src/QuAcK/ACFDT.f90
Normal file
148
src/QuAcK/ACFDT.f90
Normal file
@ -0,0 +1,148 @@
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subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_manifold, &
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nBas,nC,nO,nV,nR,nS,ERI,e,Omega,XpY,XmY,rho,EcAC)
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! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem
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implicit none
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include 'parameters.h'
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include 'quadrature.h'
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! Input variables
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logical,intent(in) :: doXBS
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: dRPA
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logical,intent(in) :: TDA
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logical,intent(in) :: BSE
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision :: Omega(nS,nspin)
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double precision :: XpY(nS,nS,nspin)
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double precision :: XmY(nS,nS,nspin)
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double precision :: rho(nBas,nBas,nS,nspin)
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! Local variables
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integer :: ispin
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integer :: iAC
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double precision :: lambda
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double precision,allocatable :: Ec(:,:)
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! Output variables
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double precision,intent(out) :: EcAC(nspin)
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! Memory allocation
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allocate(Ec(nAC,nspin))
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! Antisymmetrized kernel version
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if(exchange_kernel) then
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write(*,*)
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write(*,*) '*** Exchange kernel version ***'
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write(*,*)
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end if
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! Singlet manifold
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if(singlet_manifold) then
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ispin = 1
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EcAC(ispin) = 0d0
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Ec(:,ispin) = 0d0
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write(*,*) '--------------'
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write(*,*) 'Singlet states'
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write(*,*) '--------------'
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write(*,*)
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','Ec(lambda)','Tr(K x P_lambda)'
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write(*,*) '-----------------------------------------------------------------------------------'
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do iAC=1,nAC
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lambda = rAC(iAC)
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if(doXBS) then
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call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
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rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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end if
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call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
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rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
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write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
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end do
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EcAC(ispin) = 0.5d0*dot_product(wAC,Ec(:,ispin))
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,'(2X,A50,1X,F15.6)') ' Ec(AC) via Gauss-Legendre quadrature:',EcAC(ispin)
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,*)
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end if
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! Triplet manifold
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if(triplet_manifold) then
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ispin = 2
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EcAC(ispin) = 0d0
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Ec(:,ispin) = 0d0
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write(*,*) '--------------'
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write(*,*) 'Triplet states'
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write(*,*) '--------------'
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write(*,*)
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','Ec(lambda)','Tr(K x P_lambda)'
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write(*,*) '-----------------------------------------------------------------------------------'
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do iAC=1,nAC
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lambda = rAC(iAC)
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if(doXBS) then
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call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
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rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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end if
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call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
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rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
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write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
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end do
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EcAC(ispin) = 0.5d0*dot_product(wAC,Ec(:,ispin))
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,'(2X,A50,1X,F15.6)') ' Ec(AC) via Gauss-Legendre quadrature:',EcAC(ispin)
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,*)
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end if
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end subroutine ACFDT
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93
src/QuAcK/ACFDT_correlation_energy.f90
Normal file
93
src/QuAcK/ACFDT_correlation_energy.f90
Normal file
@ -0,0 +1,93 @@
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subroutine ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY,XmY,EcAC)
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! Compute the correlation energy via the adiabatic connection formula
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: ispin
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logical,intent(in) :: exchange_kernel
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: XpY(nS,nS)
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double precision,intent(in) :: XmY(nS,nS)
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! Local variables
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integer :: i,j,a,b
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integer :: ia,jb,kc
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double precision :: delta_spin
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double precision :: delta_Kx
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double precision,allocatable :: P(:,:)
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double precision,allocatable :: Ap(:,:)
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double precision,allocatable :: Bp(:,:)
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double precision,allocatable :: X(:,:)
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double precision,allocatable :: Y(:,:)
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double precision,external :: trace_matrix
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! Output variables
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double precision,intent(out) :: EcAC
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! Singlet or triplet manifold?
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delta_spin = 0d0
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if(ispin == 1) delta_spin = +1d0
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if(ispin == 2) delta_spin = -1d0
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! Exchange kernel
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delta_Kx = 0d0
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if(exchange_kernel) delta_Kx = 1d0
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! Memory allocation
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allocate(P(nS,nS),Ap(nS,nS),Bp(nS,nS),X(nS,nS),Y(nS,nS))
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! Compute P = (X+Y)^T.(X+Y) - 1
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P(:,:) = matmul(transpose(XpY),XpY)
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do ia=1,nS
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P(ia,ia) = P(ia,ia) - 1d0
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enddo
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! Compute Aiajb = (ia|bj) and Biajb = (ia|jb)
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ia = 0
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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ia = ia + 1
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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Ap(ia,jb) = (1d0 + delta_spin)*ERI(i,b,a,j) &
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- delta_Kx*ERI(i,b,j,a)
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Bp(ia,jb) = (1d0 + delta_spin)*ERI(i,j,a,b) &
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- delta_Kx*ERI(i,j,b,a)
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enddo
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enddo
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enddo
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enddo
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! Compute Tr(K x P_lambda)
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! EcAC = trace_matrix(nS,matmul(Ap,P))
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X(:,:) = 0.5d0*(XpY(:,:) + XmY(:,:))
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Y(:,:) = 0.5d0*(XpY(:,:) - XmY(:,:))
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EcAC = trace_matrix(nS,matmul(X,matmul(Bp,transpose(Y))) + matmul(Y,matmul(Bp,transpose(X)))) &
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+ trace_matrix(nS,matmul(X,matmul(Ap,transpose(X))) + matmul(Y,matmul(Ap,transpose(Y)))) &
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- trace_matrix(nS,Ap)
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! call matout(nS,nS,matmul(transpose(X),X) - matmul(transpose(Y),Y))
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end subroutine ACFDT_correlation_energy
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@ -205,9 +205,8 @@ program QuAcK
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else
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! call read_integrals(nEl(:),nBas,S,T,V,Hc,ERI_AO_basis)
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call
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! call read_integrals(nEl(:),nBas,S,T,V,Hc,ERI_AO_basis)
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call system('./GoQCaml')
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call read_integrals(nEl(:),nBas,S,T,V,Hc,ERI_AO_basis)
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end if
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