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https://github.com/pfloos/quack
synced 2025-04-29 19:54:51 +02:00
Starting Panomalous
This commit is contained in:
Mauricio Rodriguez-Mayorga
parent
cf1ad337e5
commit
79fada93da
@ -1,4 +1,4 @@
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subroutine Hartree_matrix_AO_basis(nBas,P,G,H)
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subroutine Hartree_matrix_AO_basis(nBas,P,ERI,H)
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! Compute Hartree matrix in the AO basis
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@ -9,7 +9,7 @@ subroutine Hartree_matrix_AO_basis(nBas,P,G,H)
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integer,intent(in) :: nBas
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double precision,intent(in) :: P(nBas,nBas)
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double precision,intent(in) :: G(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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@ -25,7 +25,7 @@ subroutine Hartree_matrix_AO_basis(nBas,P,G,H)
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do nu=1,nBas
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do la=1,nBas
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do mu=1,nBas
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H(mu,nu) = H(mu,nu) + P(la,si)*G(mu,la,nu,si)
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H(mu,nu) = H(mu,nu) + P(la,si)*ERI(mu,la,nu,si)
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end do
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end do
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end do
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37
src/AOtoMO/anomalous_matrix_AO_basis.f90
Normal file
37
src/AOtoMO/anomalous_matrix_AO_basis.f90
Normal file
@ -0,0 +1,37 @@
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subroutine anomalous_matrix_AO_basis(nBas,Pa,ERI,L)
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! Compute anomalous L matrix in the AO basis
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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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double precision,intent(in) :: Pa(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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integer :: mu,nu,la,si
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! Output variables
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double precision,intent(out) :: L(nBas,nBas)
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L(:,:) = 0d0
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do nu=1,nBas
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do si=1,nBas
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do la=1,nBas
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do mu=1,nBas
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L(mu,nu) = L(mu,nu) + Pa(la,si)*ERI(la,si,mu,nu)
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end do
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end do
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end do
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end do
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end subroutine
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! ---
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@ -19,7 +19,8 @@ subroutine exchange_matrix_AO_basis(nBas,P,ERI,K)
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double precision,intent(out) :: K(nBas,nBas)
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K = 0d0
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K(:,:) = 0d0
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do nu=1,nBas
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do si=1,nBas
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do la=1,nBas
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@ -1,5 +1,5 @@
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subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nOrb,nO,S,T,V,Hc,ERI,dipole_int,X,EHFB,eHF,c,P,F)
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nBas,nOrb,nO,S,T,V,Hc,ERI,dipole_int,X,EHFB,eHF,c,P,Panom,F)
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! Perform Hartree-Fock Bogoliubov calculation
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@ -39,6 +39,7 @@ subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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double precision :: EV
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double precision :: EJ
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double precision :: EK
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double precision :: EL
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double precision :: dipole(ncart)
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double precision :: Conv
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@ -49,6 +50,7 @@ subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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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 :: L(:,:)
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double precision,allocatable :: cp(:,:)
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double precision,allocatable :: Fp(:,:)
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@ -58,6 +60,7 @@ subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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double precision,intent(out) :: eHF(nOrb)
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double precision,intent(inout):: c(nBas,nOrb)
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double precision,intent(out) :: P(nBas,nBas)
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double precision,intent(out) :: Panom(nBas,nBas)
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double precision,intent(out) :: F(nBas,nBas)
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! Hello world
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@ -76,6 +79,7 @@ subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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allocate(J(nBas,nBas))
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allocate(K(nBas,nBas))
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allocate(L(nBas,nBas))
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allocate(err(nBas,nBas))
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@ -88,9 +92,7 @@ subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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! Guess coefficients and density matrix
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P(:,:) = 2d0 * matmul(c(:,1:nO), transpose(c(:,1:nO)))
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! call dgemm('N', 'T', nBas, nBas, nO, 2.d0, &
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! c(1,1), nBas, c(1,1), nBas, &
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! 0.d0, P(1,1), nBas)
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Panom(:,:) = -P(:,:)
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! Initialization
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@ -107,10 +109,10 @@ subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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!------------------------------------------------------------------------
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write(*,*)
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write(*,*)'-----------------------------------------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X)') &
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'|','#','|','E(HFB)','|','EJ(HFB)','|','EK(HFB)','|','Conv','|'
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write(*,*)'-----------------------------------------------------------------------------'
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write(*,*)'-----------------------------------------------------------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1A16,1X,A1,1X,A10,2X,A1,1X)') &
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'|','#','|','E(HFB)','|','EJ(HFB)','|','EK(HFB)','|','EL(HFB)','|','Conv','|'
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write(*,*)'-----------------------------------------------------------------------------------------------'
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do while(Conv > thresh .and. nSCF < maxSCF)
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@ -122,6 +124,7 @@ subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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call Hartree_matrix_AO_basis(nBas,P,ERI,J)
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call exchange_matrix_AO_basis(nBas,P,ERI,K)
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call anomalous_matrix_AO_basis(nBas,Panom,ERI,L)
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F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:)
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@ -146,6 +149,10 @@ subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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EK = 0.25d0*trace_matrix(nBas,matmul(P,K))
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! Anomalous energy
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EL = 0.25d0*trace_matrix(nBas,matmul(-Panom,L))
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! Total energy
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EHFB = ET + EV + EJ + EK
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@ -175,17 +182,14 @@ subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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! Density matrix
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P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
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! call dgemm('N', 'T', nBas, nBas, nO, 2.d0, &
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! c(1,1), nBas, c(1,1), nBas, &
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! 0.d0, P(1,1), nBas)
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! Dump results
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,E10.2,1X,A1,1X)') &
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'|',nSCF,'|',EHFB + ENuc,'|',EJ,'|',EK,'|',Conv,'|'
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1XF16.10,1X,A1,1X,E10.2,1X,A1,1X)') &
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'|',nSCF,'|',EHFB + ENuc,'|',EJ,'|',EK,'|',EL,'|',Conv,'|'
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end do
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write(*,*)'-----------------------------------------------------------------------------'
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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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@ -200,7 +204,7 @@ subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)
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deallocate(J,K,err,cp,Fp,err_diis,F_diis)
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deallocate(J,K,L,err,cp,Fp,err_diis,F_diis)
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stop
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@ -209,7 +213,7 @@ subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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! Compute dipole moments
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call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int,dipole)
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call print_HFB(nBas,nOrb,nO,eHF,c,ENuc,ET,EV,EJ,EK,EHFB,dipole)
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call print_HFB(nBas,nOrb,nO,eHF,c,ENuc,ET,EV,EJ,EK,EL,EHFB,dipole)
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! Testing zone
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@ -224,6 +228,6 @@ subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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! Memory deallocation
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deallocate(J,K,err,cp,Fp,err_diis,F_diis)
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deallocate(J,K,L,err,cp,Fp,err_diis,F_diis)
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end subroutine
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@ -1,7 +1,7 @@
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! ---
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subroutine print_HFB(nBas, nOrb, nO, eHF, cHF, ENuc, ET, EV, EJ, EK, ERHF, dipole)
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subroutine print_HFB(nBas, nOrb, nO, eHF, cHF, ENuc, ET, EV, EJ, EK, EL, ERHF, dipole)
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! Print one-electron energies and other stuff for G0W0
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@ -19,6 +19,7 @@ subroutine print_HFB(nBas, nOrb, nO, eHF, cHF, ENuc, ET, EV, EJ, EK, ERHF, dipol
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double precision,intent(in) :: EV
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double precision,intent(in) :: EJ
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double precision,intent(in) :: EK
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double precision,intent(in) :: EL
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: dipole(ncart)
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@ -28,7 +29,6 @@ subroutine print_HFB(nBas, nOrb, nO, eHF, cHF, ENuc, ET, EV, EJ, EK, ERHF, dipol
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integer :: HOMO
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integer :: LUMO
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double precision :: Gap
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double precision :: S,S2
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logical :: dump_orb = .false.
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@ -38,9 +38,6 @@ subroutine print_HFB(nBas, nOrb, nO, eHF, cHF, ENuc, ET, EV, EJ, EK, ERHF, dipol
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LUMO = HOMO + 1
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Gap = eHF(LUMO)-eHF(HOMO)
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S2 = 0d0
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S = 0d0
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! Dump results
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write(*,*)
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@ -54,6 +51,7 @@ subroutine print_HFB(nBas, nOrb, nO, eHF, cHF, ENuc, ET, EV, EJ, EK, ERHF, dipol
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write(*,'(A33,1X,F16.10,A3)') ' Two-electron energy = ',EJ + EK,' au'
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write(*,'(A33,1X,F16.10,A3)') ' Hartree energy = ',EJ,' au'
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write(*,'(A33,1X,F16.10,A3)') ' Exchange energy = ',EK,' au'
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write(*,'(A33,1X,F16.10,A3)') ' Anomalous energy = ',EL,' au'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A33,1X,F16.10,A3)') ' Electronic energy = ',ERHF,' au'
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write(*,'(A33,1X,F16.10,A3)') ' Nuclear repulsion = ',ENuc,' au'
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@ -63,9 +61,6 @@ subroutine print_HFB(nBas, nOrb, nO, eHF, cHF, ENuc, ET, EV, EJ, EK, ERHF, dipol
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write(*,'(A33,1X,F16.6,A3)') ' HFB LUMO energy = ',eHF(LUMO)*HaToeV,' eV'
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write(*,'(A33,1X,F16.6,A3)') ' HFB HOMO-LUMO gap = ',Gap*HaToeV,' eV'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A33,1X,F16.6)') ' <Sz> = ',S
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write(*,'(A33,1X,F16.6)') ' <S^2> = ',S2
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A36)') ' Dipole moment (Debye) '
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write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
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write(*,'(10X,4F10.4)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
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@ -41,6 +41,7 @@ subroutine BQuAcK(working_dir,dotest,doHFB,nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,
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double precision,allocatable :: eHF(:)
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double precision,allocatable :: cHF(:,:)
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double precision,allocatable :: PHF(:,:)
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double precision,allocatable :: PanomHF(:,:)
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double precision,allocatable :: FHF(:,:)
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double precision :: ERHF,EHFB
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! double precision,allocatable :: dipole_int_MO(:,:,:)
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@ -60,6 +61,7 @@ subroutine BQuAcK(working_dir,dotest,doHFB,nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,
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allocate(eHF(nOrb))
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allocate(cHF(nBas,nOrb))
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allocate(PHF(nBas,nBas))
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allocate(PanomHF(nBas,nBas))
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allocate(FHF(nBas,nBas))
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! allocate(dipole_int_MO(nOrb,nOrb,ncart))
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! allocate(ERI_MO(nOrb,nOrb,nOrb,nOrb))
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@ -92,7 +94,7 @@ subroutine BQuAcK(working_dir,dotest,doHFB,nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,
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! Continue with a HFB calculation
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call wall_time(start_HF)
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call HFB(dotest,maxSCF_HF,thresh_HF,max_diis_HF,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nOrb,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EHFB,eHF,cHF,PHF,FHF)
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nBas,nOrb,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EHFB,eHF,cHF,PHF,PanomHF,FHF)
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call wall_time(end_HF)
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t_HF = end_HF - start_HF
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@ -106,6 +108,7 @@ subroutine BQuAcK(working_dir,dotest,doHFB,nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,
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deallocate(eHF)
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deallocate(cHF)
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deallocate(PHF)
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deallocate(PanomHF)
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deallocate(FHF)
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! deallocate(dipole_int_MO)
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! deallocate(ERI_MO)
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