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https://github.com/pfloos/quack
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saving cRHF
This commit is contained in:
Pierre-Francois Loos
parent
7e633ed6da
commit
a2a63862c1
@ -1,5 +1,5 @@
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subroutine cRHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nO,S,T,V,Hc,ERI,dipole_int,X,ERHF,eHF,c,P)
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nBas,nO,S,T,V,ERI,dipole_int,X,ERHF,eHF,c,P)
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! Perform complex restricted Hartree-Fock calculation
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@ -25,7 +25,6 @@ subroutine cRHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,r
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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@ -44,23 +43,25 @@ subroutine cRHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,r
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double precision :: Conv
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double precision :: rcond
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double precision,external :: trace_matrix
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double precision,allocatable :: err(:,:)
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double precision,allocatable :: err_diis(:,:)
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double precision,allocatable :: F_diis(:,:)
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double precision,allocatable :: J(:,:)
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double precision,allocatable :: K(:,:)
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double precision,allocatable :: cp(:,:)
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double precision,allocatable :: F(:,:)
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double precision,allocatable :: Fp(:,:)
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complex*16,allocatable :: W(:,:)
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double precision :: eta
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double precision,allocatable :: W(:,:)
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complex*16,allocatable :: Hc(:,:)
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complex*16,allocatable :: J(:,:)
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complex*16,allocatable :: K(:,:)
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complex*16,allocatable :: cp(:,:)
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complex*16,allocatable :: F(:,:)
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complex*16,allocatable :: Fp(:,:)
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complex*16,allocatable :: err(:,:)
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complex*16,allocatable :: err_diis(:,:)
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complex*16,allocatable :: F_diis(:,:)
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! Output variables
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double precision,intent(out) :: ERHF
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double precision,intent(out) :: eHF(nBas)
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double precision,intent(inout):: c(nBas,nBas)
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double precision,intent(out) :: P(nBas,nBas)
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complex*16,intent(out) :: ERHF
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complex*16,intent(out) :: eHF(nBas)
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complex*16,intent(out) :: c(nBas,nBas)
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complex*16,intent(out) :: P(nBas,nBas)
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! Hello world
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@ -73,16 +74,23 @@ subroutine cRHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,r
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! Useful quantities
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nBasSq = nBas*nBas
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eta = 0.01d0
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! Memory allocation
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allocate(J(nBas,nBas),K(nBas,nBas),err(nBas,nBas),cp(nBas,nBas),F(nBas,nBas), &
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Fp(nBas,nBas),err_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis), &
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W(nBas,nBas))
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Hc(nBas,nBas),W(nBas,nBas))
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! Read CAP integrals from file
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! call read_CAP_integrals()
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call read_CAP_integrals(nBas,W)
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W(:,:) = eta*W(:,:)
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! Define core Hamiltonian
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Hc(:,:) = dcmplx(T+V,W)
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! Guess coefficients and density matrix
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@ -205,10 +213,10 @@ subroutine cRHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,r
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if(dotest) then
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call dump_test_value('R','RHF energy',ERHF)
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call dump_test_value('R','RHF HOMO energy',eHF(nO))
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call dump_test_value('R','RHF LUMO energy',eHF(nO+1))
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call dump_test_value('R','RHF dipole moment',norm2(dipole))
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! call dump_test_value('R','RHF energy',ERHF)
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! call dump_test_value('R','RHF HOMO energy',eHF(nO))
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! call dump_test_value('R','RHF LUMO energy',eHF(nO+1))
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! call dump_test_value('R','RHF dipole moment',norm2(dipole))
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end if
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@ -175,5 +175,4 @@ function element_covalent_radius(zatom)
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element_covalent_radius = element_covalent_radius*pmtoau
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end function element_covalent_radius
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end function
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@ -116,4 +116,4 @@ subroutine orthogonalization_matrix(nBas,S,X)
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end if
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end subroutine orthogonalization_matrix
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end subroutine
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47
src/utils/read_CAP_integrals.f90
Normal file
47
src/utils/read_CAP_integrals.f90
Normal file
@ -0,0 +1,47 @@
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subroutine read_CAP_integrals(nBas,W)
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! Read one- and two-electron integrals from files
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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) :: nBas
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! Local variables
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logical :: debug
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integer :: mu,nu
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double precision :: wx,wy,wz
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! Output variables
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double precision,intent(out) :: W(nBas,nBas)
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! Open file with integrals
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debug = .false.
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open(unit=31,file='int/CAP.dat')
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! Read CAP integrals
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W(:,:) = 0d0
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do
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read(31,*,end=31) mu,nu,wx,wy,wz
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W(mu,nu) = wx + wy + wz
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W(nu,mu) = wx + wy + wz
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end do
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31 close(unit=31)
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! Print results
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if(debug) then
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write(*,'(A28)') '----------------------'
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write(*,'(A28)') 'CAP integrals'
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write(*,'(A28)') '----------------------'
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call matout(nBas,nBas,W)
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write(*,*)
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end if
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end subroutine
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@ -173,4 +173,4 @@ subroutine read_auxiliary_basis(NAtoms,XYZAtoms,nShell,CenterShell, &
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close(unit=3)
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end subroutine read_auxiliary_basis
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end subroutine
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@ -182,4 +182,4 @@ subroutine read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KSh
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nV(:) = nBas - nO(:)
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end subroutine read_basis
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end subroutine
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@ -68,4 +68,4 @@ subroutine read_dipole_integrals(nBas,R)
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call matout(nBas,nBas,R(:,:,3))
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end if
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end subroutine read_dipole_integrals
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end subroutine
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@ -73,4 +73,4 @@ subroutine read_geometry(nNuc,ZNuc,rNuc,ENuc)
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write(*,'(A28)') '------------------'
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write(*,*)
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end subroutine read_geometry
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end subroutine
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@ -130,4 +130,4 @@ subroutine read_integrals(nBas,S,T,V,Hc,G)
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write(*,*)
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end if
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end subroutine read_integrals
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end subroutine
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@ -59,4 +59,4 @@ subroutine read_molecule(nNuc,nO,nC,nR)
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close(unit=1)
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end subroutine read_molecule
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end subroutine
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@ -32,4 +32,4 @@ subroutine spatial_to_spin_ERI(nBas,ERI,nBas2,sERI)
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end do
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end do
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end subroutine spatial_to_spin_ERI
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end subroutine
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@ -26,4 +26,4 @@ subroutine spatial_to_spin_MO_energy(nBas,e,nBas2,se)
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! print*,'MO energies in spinorbital basis'
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! call matout(nBas2,1,se)
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end subroutine spatial_to_spin_MO_energy
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end subroutine
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@ -26,4 +26,4 @@ subroutine spatial_to_spin_fock(nBas,F,nBas2,sF)
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end do
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end do
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end subroutine spatial_to_spin_fock
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end subroutine
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