mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:35:36 +01:00
removing SP files
This commit is contained in:
parent
4c821fe4ac
commit
a8dba8205c
36
src/QuAcK/Makefile
Normal file
36
src/QuAcK/Makefile
Normal file
@ -0,0 +1,36 @@
|
||||
IDIR =../../include
|
||||
BDIR =../../bin
|
||||
ODIR = obj
|
||||
OODIR = ../IntPak/obj
|
||||
SDIR =.
|
||||
FC = gfortran -I$(IDIR)
|
||||
ifeq ($(DEBUG),1)
|
||||
FFLAGS = -Wall -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
|
||||
else
|
||||
FFLAGS = -Wall -Wno-unused -Wno-unused-dummy-argument -O2
|
||||
endif
|
||||
|
||||
LIBS = ~/Dropbox/quack/lib/*.a
|
||||
#LIBS = -lblas -llapack
|
||||
|
||||
SRCF90 = $(wildcard *.f90)
|
||||
|
||||
SRC = $(wildcard *.f)
|
||||
|
||||
OBJ = $(patsubst %.f90,$(ODIR)/%.o,$(SRCF90)) $(patsubst %.f,$(ODIR)/%.o,$(SRC))
|
||||
|
||||
$(ODIR)/%.o: %.f90
|
||||
$(FC) -c -o $@ $< $(FFLAGS)
|
||||
|
||||
$(ODIR)/%.o: %.f
|
||||
$(FC) -c -o $@ $< $(FFLAGS)
|
||||
|
||||
$(BDIR)/QuAcK: $(OBJ)
|
||||
$(FC) -o $@ $^ $(FFLAGS) $(LIBS)
|
||||
|
||||
debug:
|
||||
DEBUG=1 make $(BDIR)/QuAcK
|
||||
#DEBUG=1 make clean $(BDIR)/QuAcK
|
||||
|
||||
clean:
|
||||
rm -f $(ODIR)/*.o $(BDIR)/QuAcK $(BDIR)/debug
|
||||
@ -1,170 +0,0 @@
|
||||
subroutine SPHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,ERHF,c,e,P)
|
||||
|
||||
! Perform restricted Hartree-Fock calculation
|
||||
|
||||
implicit none
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: maxSCF,max_diis,guess_type
|
||||
double precision,intent(in) :: thresh
|
||||
|
||||
integer,intent(in) :: nBas,nO
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas),X(nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: nSCF,nBasSq,n_diis
|
||||
double precision :: ET,EV,EJ,EK,Conv,Gap
|
||||
double precision,external :: trace_matrix
|
||||
double precision,allocatable :: error(:,:),error_diis(:,:),F_diis(:,:)
|
||||
double precision,allocatable :: J(:,:),K(:,:),cp(:,:),F(:,:),Fp(:,:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: ERHF,c(nBas,nBas),e(nBas),P(nBas,nBas)
|
||||
|
||||
! Hello world
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'************************************************'
|
||||
write(*,*)'| Restricted Hartree-Fock calculation |'
|
||||
write(*,*)'************************************************'
|
||||
write(*,*)
|
||||
|
||||
! Useful quantities
|
||||
|
||||
nBasSq = nBas*nBas
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(J(nBas,nBas),K(nBas,nBas),error(nBas,nBas), &
|
||||
cp(nBas,nBas),Fp(nBas,nBas),F(nBas,nBas), &
|
||||
error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
|
||||
|
||||
! Guess coefficients and eigenvalues
|
||||
|
||||
if(guess_type == 1) then
|
||||
|
||||
Fp = matmul(transpose(X),matmul(Hc,X))
|
||||
cp(:,:) = Fp(:,:)
|
||||
call diagonalize_matrix(nBas,cp,e)
|
||||
c = matmul(X,cp)
|
||||
|
||||
elseif(guess_type == 2) then
|
||||
|
||||
call random_number(c)
|
||||
|
||||
endif
|
||||
|
||||
P(:,:) = matmul(c(:,1:nO),transpose(c(:,1:nO)))
|
||||
|
||||
! Initialization
|
||||
|
||||
n_diis = 0
|
||||
F_diis(:,:) = 0d0
|
||||
error_diis(:,:) = 0d0
|
||||
Conv = 1d0
|
||||
nSCF = 0
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Main SCF loop
|
||||
!------------------------------------------------------------------------
|
||||
write(*,*)
|
||||
write(*,*)'----------------------------------------------------'
|
||||
write(*,*)'| SPHF calculation |'
|
||||
write(*,*)'----------------------------------------------------'
|
||||
write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
|
||||
'|','#','|','HF energy','|','Conv','|','HL Gap','|'
|
||||
write(*,*)'----------------------------------------------------'
|
||||
|
||||
do while(Conv > thresh .and. nSCF < maxSCF)
|
||||
|
||||
! Increment
|
||||
|
||||
nSCF = nSCF + 1
|
||||
|
||||
! Build Fock matrix
|
||||
|
||||
call Coulomb_matrix_AO_basis(nBas,P,ERI,J)
|
||||
call exchange_matrix_AO_basis(nBas,P,ERI,K)
|
||||
|
||||
F(:,:) = Hc(:,:) + J(:,:) + 2d0*K(:,:)
|
||||
|
||||
! Check convergence
|
||||
|
||||
error = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
|
||||
Conv = maxval(abs(error))
|
||||
|
||||
! DIIS extrapolation
|
||||
|
||||
n_diis = min(n_diis+1,max_diis)
|
||||
call DIIS_extrapolation(nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
|
||||
|
||||
! Diagonalize Fock matrix
|
||||
|
||||
Fp = matmul(transpose(X),matmul(F,X))
|
||||
cp(:,:) = Fp(:,:)
|
||||
call diagonalize_matrix(nBas,cp,e)
|
||||
c = matmul(X,cp)
|
||||
|
||||
! Density matrix
|
||||
|
||||
P(:,:) = matmul(c(:,1:nO),transpose(c(:,1:nO)))
|
||||
|
||||
! Compute HF energy
|
||||
|
||||
ERHF = trace_matrix(nBas,matmul(P,Hc)) &
|
||||
+ 0.5d0*trace_matrix(nBas,matmul(P,J)) &
|
||||
+ trace_matrix(nBas,matmul(P,K))
|
||||
|
||||
! Compute HOMO-LUMO gap
|
||||
|
||||
if(nBas > nO) then
|
||||
|
||||
Gap = e(nO+1) - e(nO)
|
||||
|
||||
else
|
||||
|
||||
Gap = 0d0
|
||||
|
||||
endif
|
||||
|
||||
! Dump results
|
||||
|
||||
write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
|
||||
'|',nSCF,'|',ERHF+ENuc,'|',Conv,'|',Gap,'|'
|
||||
|
||||
enddo
|
||||
write(*,*)'----------------------------------------------------'
|
||||
!------------------------------------------------------------------------
|
||||
! End of SCF loop
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
! Did it actually converge?
|
||||
|
||||
if(nSCF == maxSCF) then
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||||
write(*,*)' Convergence failed '
|
||||
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||||
write(*,*)
|
||||
|
||||
stop
|
||||
|
||||
endif
|
||||
|
||||
! Compute HF energy
|
||||
|
||||
ET = trace_matrix(nBas,matmul(P,T))
|
||||
EV = trace_matrix(nBas,matmul(P,V))
|
||||
EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
|
||||
EK = trace_matrix(nBas,matmul(P,K))
|
||||
ERHF = ET + EV + EJ + EK
|
||||
|
||||
call print_RHF(nBas,nO,e,C,ENuc,ET,EV,EJ,EK,ERHF)
|
||||
|
||||
end subroutine SPHF
|
||||
@ -1,71 +0,0 @@
|
||||
subroutine SPMP2(nBas,nC,nO,nV,nR,ERI,ENuc,EHF,e,EcMP2)
|
||||
|
||||
! Perform third-order Moller-Plesset calculation
|
||||
|
||||
implicit none
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR
|
||||
double precision,intent(in) :: ENuc,EHF
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas),e(nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,j,a,b
|
||||
double precision :: eps,E2a,E2b
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: EcMP2(3)
|
||||
|
||||
! Hello world
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'************************************************'
|
||||
write(*,*)'| Moller-Plesset second-order calculation |'
|
||||
write(*,*)'************************************************'
|
||||
write(*,*)
|
||||
|
||||
! Compute MP2 energy
|
||||
|
||||
E2a = 0d0
|
||||
E2b = 0d0
|
||||
do i=nC+1,nO
|
||||
do j=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
do b=nO+1,nBas-nR
|
||||
|
||||
eps = e(i) + e(j) - e(a) - e(b)
|
||||
|
||||
! Secon-order ring diagram
|
||||
|
||||
E2a = E2a + ERI(i,j,a,b)*ERI(i,j,a,b)/eps
|
||||
|
||||
! Second-order exchange
|
||||
|
||||
E2b = E2b + ERI(i,j,a,b)*ERI(i,j,b,a)/eps
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
EcMP2(2) = E2a
|
||||
EcMP2(3) = -E2b
|
||||
EcMP2(1) = EcMP2(2) + EcMP2(3)
|
||||
|
||||
write(*,*)
|
||||
write(*,'(A32)') '-----------------------'
|
||||
write(*,'(A32)') ' MP2 calculation '
|
||||
write(*,'(A32)') '-----------------------'
|
||||
write(*,'(A32,1X,F16.10)') ' MP2 correlation energy',EcMP2(1)
|
||||
write(*,'(A32,1X,F16.10)') ' Direct part ',EcMP2(2)
|
||||
write(*,'(A32,1X,F16.10)') ' Exchange part ',EcMP2(3)
|
||||
write(*,'(A32)') '-----------------------'
|
||||
write(*,'(A32,1X,F16.10)') ' MP2 electronic energy',EHF + EcMP2(1)
|
||||
write(*,'(A32,1X,F16.10)') ' MP2 total energy',ENuc + EHF + EcMP2(1)
|
||||
write(*,'(A32)') '-----------------------'
|
||||
write(*,*)
|
||||
|
||||
end subroutine SPMP2
|
||||
@ -1,77 +0,0 @@
|
||||
subroutine SPTDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ERI,e)
|
||||
|
||||
! Perform random phase approximation calculation
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: singlet_manifold,triplet_manifold
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas),e(nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
logical :: dRPA,TDA,BSE
|
||||
integer :: ispin
|
||||
double precision,allocatable :: Omega(:,:),XpY(:,:,:)
|
||||
|
||||
double precision :: rho
|
||||
double precision :: EcRPA
|
||||
|
||||
! Hello world
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'************************************************'
|
||||
write(*,*)'| Time-dependent Hartree-Fock calculation |'
|
||||
write(*,*)'************************************************'
|
||||
write(*,*)
|
||||
|
||||
! Switch on exchange for TDHF
|
||||
|
||||
dRPA = .false.
|
||||
|
||||
! Switch off Tamm-Dancoff approximation for TDHF
|
||||
|
||||
TDA = .false.
|
||||
|
||||
! Switch off Bethe-Salpeter equation for TDHF
|
||||
|
||||
BSE = .false.
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(Omega(nS,nspin),XpY(nS,nS,nspin))
|
||||
|
||||
! Singlet manifold
|
||||
|
||||
if(singlet_manifold) then
|
||||
|
||||
ispin = 1
|
||||
|
||||
call SP_linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI, &
|
||||
rho,EcRPA,Omega(:,ispin),XpY(:,:,ispin))
|
||||
call print_excitation('TDHF ',ispin,nS,Omega(:,ispin))
|
||||
|
||||
endif
|
||||
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A27,F15.6)') 'RPA correlation energy =',EcRPA
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
|
||||
! Triplet manifold
|
||||
|
||||
if(triplet_manifold) then
|
||||
|
||||
ispin = 2
|
||||
|
||||
call SP_linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI, &
|
||||
rho,EcRPA,Omega(:,ispin),XpY(:,:,ispin))
|
||||
call print_excitation('TDHF ',ispin,nS,Omega(:,ispin))
|
||||
|
||||
endif
|
||||
|
||||
end subroutine SPTDHF
|
||||
@ -1,81 +0,0 @@
|
||||
subroutine SP_linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho,EcRPA,Omega,XpY)
|
||||
|
||||
! Compute linear response
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: dRPA,TDA,BSE
|
||||
integer,intent(in) :: ispin,nBas,nC,nO,nV,nR,nS
|
||||
double precision,intent(in) :: e(nBas),ERI(nBas,nBas,nBas,nBas),rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: trace_matrix
|
||||
double precision,allocatable :: A(:,:),B(:,:),ApB(:,:),AmB(:,:),AmBSq(:,:),Z(:,:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: EcRPA
|
||||
double precision,intent(out) :: Omega(nS),XpY(nS,nS)
|
||||
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(A(nS,nS),B(nS,nS),ApB(nS,nS),AmB(nS,nS),AmBSq(nS,nS),Z(nS,nS))
|
||||
|
||||
! Build A and B matrices
|
||||
|
||||
call SP_linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,e,ERI,A)
|
||||
if(BSE) call Bethe_Salpeter_A_matrix(nBas,nC,nO,nV,nR,nS,ERI,Omega,rho,A)
|
||||
|
||||
! Tamm-Dancoff approximation
|
||||
|
||||
B = 0d0
|
||||
if(.not. TDA) then
|
||||
|
||||
call SP_linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,ERI,B)
|
||||
if(BSE) call Bethe_Salpeter_B_matrix(nBas,nC,nO,nV,nR,nS,ERI,Omega,rho,B)
|
||||
|
||||
endif
|
||||
|
||||
! Build A + B and A - B matrices
|
||||
|
||||
AmB = A - B
|
||||
ApB = A + B
|
||||
|
||||
! print*,'A+B'
|
||||
! call matout(nS,nS,ApB)
|
||||
|
||||
! print*,'A-B'
|
||||
! call matout(nS,nS,AmB)
|
||||
|
||||
! Diagonalize TD-HF matrix
|
||||
|
||||
call diagonalize_matrix(nS,AmB,Omega)
|
||||
|
||||
if(minval(Omega) < 0d0) &
|
||||
call print_warning('You may have instabilities in linear response!!')
|
||||
|
||||
call ADAt(nS,AmB,sqrt(Omega),AmBSq)
|
||||
Z = matmul(AmBSq,matmul(ApB,AmBSq))
|
||||
|
||||
call diagonalize_matrix(nS,Z,Omega)
|
||||
|
||||
if(minval(Omega) < 0d0) &
|
||||
call print_warning('You may have instabilities in linear response!!')
|
||||
|
||||
Omega = sqrt(Omega)
|
||||
XpY = matmul(transpose(Z),AmBSq)
|
||||
call DA(nS,1d0/sqrt(Omega),XpY)
|
||||
|
||||
! print*,'RPA excitations'
|
||||
! call matout(nS,1,Omega)
|
||||
|
||||
! Compute the RPA correlation energy
|
||||
|
||||
EcRPA = 0.5d0*(sum(Omega) - trace_matrix(nS,A))
|
||||
|
||||
end subroutine SP_linear_response
|
||||
@ -1,56 +0,0 @@
|
||||
subroutine SP_linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,e,ERI,A_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) :: e(nBas),ERI(nBas,nBas,nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: delta_spin,delta_dRPA
|
||||
double precision :: Kronecker_delta
|
||||
|
||||
integer :: i,j,a,b,ia,jb
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: A_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
|
||||
|
||||
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