mirror of
https://github.com/pfloos/quack
synced 2024-11-06 22:24:03 +01:00
removing SP files
This commit is contained in:
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36
src/QuAcK/Makefile
Normal file
36
src/QuAcK/Makefile
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@ -0,0 +1,36 @@
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IDIR =../../include
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BDIR =../../bin
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ODIR = obj
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OODIR = ../IntPak/obj
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SDIR =.
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FC = gfortran -I$(IDIR)
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ifeq ($(DEBUG),1)
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FFLAGS = -Wall -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
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else
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FFLAGS = -Wall -Wno-unused -Wno-unused-dummy-argument -O2
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endif
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LIBS = ~/Dropbox/quack/lib/*.a
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#LIBS = -lblas -llapack
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SRCF90 = $(wildcard *.f90)
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SRC = $(wildcard *.f)
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OBJ = $(patsubst %.f90,$(ODIR)/%.o,$(SRCF90)) $(patsubst %.f,$(ODIR)/%.o,$(SRC))
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$(ODIR)/%.o: %.f90
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$(FC) -c -o $@ $< $(FFLAGS)
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$(ODIR)/%.o: %.f
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$(FC) -c -o $@ $< $(FFLAGS)
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$(BDIR)/QuAcK: $(OBJ)
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$(FC) -o $@ $^ $(FFLAGS) $(LIBS)
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debug:
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DEBUG=1 make $(BDIR)/QuAcK
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#DEBUG=1 make clean $(BDIR)/QuAcK
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clean:
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rm -f $(ODIR)/*.o $(BDIR)/QuAcK $(BDIR)/debug
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@ -1,170 +0,0 @@
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subroutine SPHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,ERHF,c,e,P)
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! Perform restricted Hartree-Fock calculation
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implicit none
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! Input variables
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integer,intent(in) :: maxSCF,max_diis,guess_type
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double precision,intent(in) :: thresh
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integer,intent(in) :: nBas,nO
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas),X(nBas,nBas)
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! Local variables
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integer :: nSCF,nBasSq,n_diis
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double precision :: ET,EV,EJ,EK,Conv,Gap
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double precision,external :: trace_matrix
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double precision,allocatable :: error(:,:),error_diis(:,:),F_diis(:,:)
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double precision,allocatable :: J(:,:),K(:,:),cp(:,:),F(:,:),Fp(:,:)
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! Output variables
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double precision,intent(out) :: ERHF,c(nBas,nBas),e(nBas),P(nBas,nBas)
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| Restricted Hartree-Fock calculation |'
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write(*,*)'************************************************'
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write(*,*)
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! Useful quantities
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nBasSq = nBas*nBas
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! Memory allocation
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allocate(J(nBas,nBas),K(nBas,nBas),error(nBas,nBas), &
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cp(nBas,nBas),Fp(nBas,nBas),F(nBas,nBas), &
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error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
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! Guess coefficients and eigenvalues
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if(guess_type == 1) then
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Fp = matmul(transpose(X),matmul(Hc,X))
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cp(:,:) = Fp(:,:)
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call diagonalize_matrix(nBas,cp,e)
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c = matmul(X,cp)
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elseif(guess_type == 2) then
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call random_number(c)
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endif
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P(:,:) = matmul(c(:,1:nO),transpose(c(:,1:nO)))
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! Initialization
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n_diis = 0
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F_diis(:,:) = 0d0
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error_diis(:,:) = 0d0
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Conv = 1d0
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nSCF = 0
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!------------------------------------------------------------------------
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! Main SCF loop
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!------------------------------------------------------------------------
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write(*,*)
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write(*,*)'----------------------------------------------------'
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write(*,*)'| SPHF calculation |'
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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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'|','#','|','HF energy','|','Conv','|','HL Gap','|'
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write(*,*)'----------------------------------------------------'
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do while(Conv > thresh .and. nSCF < maxSCF)
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! Increment
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nSCF = nSCF + 1
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! Build Fock matrix
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call Coulomb_matrix_AO_basis(nBas,P,ERI,J)
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call exchange_matrix_AO_basis(nBas,P,ERI,K)
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F(:,:) = Hc(:,:) + J(:,:) + 2d0*K(:,:)
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! Check convergence
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error = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
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Conv = maxval(abs(error))
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! DIIS extrapolation
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n_diis = min(n_diis+1,max_diis)
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call DIIS_extrapolation(nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
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! Diagonalize Fock matrix
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Fp = matmul(transpose(X),matmul(F,X))
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cp(:,:) = Fp(:,:)
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call diagonalize_matrix(nBas,cp,e)
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c = matmul(X,cp)
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! Density matrix
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P(:,:) = matmul(c(:,1:nO),transpose(c(:,1:nO)))
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! Compute HF energy
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ERHF = trace_matrix(nBas,matmul(P,Hc)) &
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+ 0.5d0*trace_matrix(nBas,matmul(P,J)) &
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+ trace_matrix(nBas,matmul(P,K))
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! Compute HOMO-LUMO gap
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if(nBas > nO) then
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Gap = e(nO+1) - e(nO)
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else
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Gap = 0d0
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endif
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! Dump results
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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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'|',nSCF,'|',ERHF+ENuc,'|',Conv,'|',Gap,'|'
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enddo
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write(*,*)'----------------------------------------------------'
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!------------------------------------------------------------------------
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! End of SCF loop
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!------------------------------------------------------------------------
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! Did it actually converge?
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if(nSCF == maxSCF) then
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write(*,*)
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)' Convergence failed '
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)
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stop
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endif
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! Compute HF energy
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ET = trace_matrix(nBas,matmul(P,T))
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EV = trace_matrix(nBas,matmul(P,V))
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EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
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EK = trace_matrix(nBas,matmul(P,K))
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ERHF = ET + EV + EJ + EK
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call print_RHF(nBas,nO,e,C,ENuc,ET,EV,EJ,EK,ERHF)
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end subroutine SPHF
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@ -1,71 +0,0 @@
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subroutine SPMP2(nBas,nC,nO,nV,nR,ERI,ENuc,EHF,e,EcMP2)
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! Perform third-order Moller-Plesset calculation
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implicit none
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! Input variables
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integer,intent(in) :: nBas,nC,nO,nV,nR
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double precision,intent(in) :: ENuc,EHF
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas),e(nBas)
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! Local variables
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integer :: i,j,a,b
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double precision :: eps,E2a,E2b
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! Output variables
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double precision,intent(out) :: EcMP2(3)
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| Moller-Plesset second-order calculation |'
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write(*,*)'************************************************'
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write(*,*)
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! Compute MP2 energy
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E2a = 0d0
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E2b = 0d0
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do i=nC+1,nO
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do j=nC+1,nO
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do a=nO+1,nBas-nR
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do b=nO+1,nBas-nR
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eps = e(i) + e(j) - e(a) - e(b)
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! Secon-order ring diagram
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E2a = E2a + ERI(i,j,a,b)*ERI(i,j,a,b)/eps
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! Second-order exchange
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E2b = E2b + ERI(i,j,a,b)*ERI(i,j,b,a)/eps
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enddo
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enddo
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enddo
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enddo
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EcMP2(2) = E2a
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EcMP2(3) = -E2b
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EcMP2(1) = EcMP2(2) + EcMP2(3)
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write(*,*)
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write(*,'(A32)') '-----------------------'
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write(*,'(A32)') ' MP2 calculation '
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write(*,'(A32)') '-----------------------'
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write(*,'(A32,1X,F16.10)') ' MP2 correlation energy',EcMP2(1)
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write(*,'(A32,1X,F16.10)') ' Direct part ',EcMP2(2)
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write(*,'(A32,1X,F16.10)') ' Exchange part ',EcMP2(3)
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write(*,'(A32)') '-----------------------'
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write(*,'(A32,1X,F16.10)') ' MP2 electronic energy',EHF + EcMP2(1)
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write(*,'(A32,1X,F16.10)') ' MP2 total energy',ENuc + EHF + EcMP2(1)
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write(*,'(A32)') '-----------------------'
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write(*,*)
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end subroutine SPMP2
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@ -1,77 +0,0 @@
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subroutine SPTDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ERI,e)
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! Perform random phase approximation calculation
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: singlet_manifold,triplet_manifold
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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),e(nBas)
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! Local variables
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logical :: dRPA,TDA,BSE
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integer :: ispin
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double precision,allocatable :: Omega(:,:),XpY(:,:,:)
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double precision :: rho
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double precision :: EcRPA
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| Time-dependent Hartree-Fock calculation |'
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write(*,*)'************************************************'
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write(*,*)
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! Switch on exchange for TDHF
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dRPA = .false.
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! Switch off Tamm-Dancoff approximation for TDHF
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TDA = .false.
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! Switch off Bethe-Salpeter equation for TDHF
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BSE = .false.
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! Memory allocation
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allocate(Omega(nS,nspin),XpY(nS,nS,nspin))
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! Singlet manifold
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if(singlet_manifold) then
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ispin = 1
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call SP_linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI, &
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rho,EcRPA,Omega(:,ispin),XpY(:,:,ispin))
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call print_excitation('TDHF ',ispin,nS,Omega(:,ispin))
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endif
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A27,F15.6)') 'RPA correlation energy =',EcRPA
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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! Triplet manifold
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if(triplet_manifold) then
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ispin = 2
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call SP_linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI, &
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rho,EcRPA,Omega(:,ispin),XpY(:,:,ispin))
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call print_excitation('TDHF ',ispin,nS,Omega(:,ispin))
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endif
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end subroutine SPTDHF
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@ -1,81 +0,0 @@
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subroutine SP_linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho,EcRPA,Omega,XpY)
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! Compute linear response
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: dRPA,TDA,BSE
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integer,intent(in) :: ispin,nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: e(nBas),ERI(nBas,nBas,nBas,nBas),rho(nBas,nBas,nS)
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! Local variables
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double precision :: trace_matrix
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double precision,allocatable :: A(:,:),B(:,:),ApB(:,:),AmB(:,:),AmBSq(:,:),Z(:,:)
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! Output variables
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double precision,intent(out) :: EcRPA
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double precision,intent(out) :: Omega(nS),XpY(nS,nS)
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! Memory allocation
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allocate(A(nS,nS),B(nS,nS),ApB(nS,nS),AmB(nS,nS),AmBSq(nS,nS),Z(nS,nS))
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! Build A and B matrices
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call SP_linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,e,ERI,A)
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if(BSE) call Bethe_Salpeter_A_matrix(nBas,nC,nO,nV,nR,nS,ERI,Omega,rho,A)
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! Tamm-Dancoff approximation
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B = 0d0
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if(.not. TDA) then
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call SP_linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,ERI,B)
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if(BSE) call Bethe_Salpeter_B_matrix(nBas,nC,nO,nV,nR,nS,ERI,Omega,rho,B)
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endif
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! Build A + B and A - B matrices
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AmB = A - B
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ApB = A + B
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! print*,'A+B'
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! call matout(nS,nS,ApB)
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! print*,'A-B'
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! call matout(nS,nS,AmB)
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! Diagonalize TD-HF matrix
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call diagonalize_matrix(nS,AmB,Omega)
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if(minval(Omega) < 0d0) &
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call print_warning('You may have instabilities in linear response!!')
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call ADAt(nS,AmB,sqrt(Omega),AmBSq)
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Z = matmul(AmBSq,matmul(ApB,AmBSq))
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call diagonalize_matrix(nS,Z,Omega)
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if(minval(Omega) < 0d0) &
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call print_warning('You may have instabilities in linear response!!')
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Omega = sqrt(Omega)
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XpY = matmul(transpose(Z),AmBSq)
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call DA(nS,1d0/sqrt(Omega),XpY)
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! print*,'RPA excitations'
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! call matout(nS,1,Omega)
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! Compute the RPA correlation energy
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EcRPA = 0.5d0*(sum(Omega) - trace_matrix(nS,A))
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end subroutine SP_linear_response
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@ -1,56 +0,0 @@
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subroutine SP_linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,e,ERI,A_lr)
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! Compute linear response
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: dRPA
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integer,intent(in) :: ispin,nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: e(nBas),ERI(nBas,nBas,nBas,nBas)
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! Local variables
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double precision :: delta_spin,delta_dRPA
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double precision :: Kronecker_delta
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integer :: i,j,a,b,ia,jb
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! Output variables
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double precision,intent(out) :: A_lr(nS,nS)
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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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! Direct RPA
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delta_dRPA = 0d0
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if(dRPA) delta_dRPA = 1d0
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! Build A matrix
|
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|
||||
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
|
||||
|
||||
A_lr(ia,jb) = (e(a) - e(i))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
|
||||
+ 0.5d0*(1d0 + delta_spin)*ERI(i,b,a,j) &
|
||||
- (1d0 - delta_dRPA)*ERI(i,b,j,a)
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine SP_linear_response_A_matrix
|
||||
@ -1,54 +0,0 @@
|
||||
subroutine SP_linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,ERI,B_lr)
|
||||
|
||||
! Compute linear response
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: dRPA
|
||||
integer,intent(in) :: ispin,nBas,nC,nO,nV,nR,nS
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: delta_spin,delta_dRPA
|
||||
|
||||
integer :: i,j,a,b,ia,jb
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: B_lr(nS,nS)
|
||||
|
||||
! Singlet or triplet manifold?
|
||||
|
||||
delta_spin = 0d0
|
||||
if(ispin == 1) delta_spin = +1d0
|
||||
if(ispin == 2) delta_spin = -1d0
|
||||
|
||||
! Direct RPA
|
||||
|
||||
delta_dRPA = 0d0
|
||||
if(dRPA) delta_dRPA = 1d0
|
||||
|
||||
! Build 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
|
||||
|
||||
B_lr(ia,jb) = 0.5d0*(1d0 + delta_spin)*ERI(i,j,a,b) &
|
||||
- (1d0 - delta_dRPA)*ERI(i,j,b,a)
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine SP_linear_response_B_matrix
|
||||
Loading…
Reference in New Issue
Block a user