mirror of
https://github.com/pfloos/quack
synced 2024-11-19 04:22:39 +01:00
add HF module
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ae540679cd
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@ -1,5 +1,5 @@
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# RHF UHF KS MOM
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T F F F
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# RHF UHF RMOM UMOM KS
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T F F F F
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# MP2* MP3
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F F
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# CCD pCCD DCD CCSD CCSD(T)
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@ -11,9 +11,9 @@
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# phRPA* phRPAx* crRPA ppRPA
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F F F F
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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T F F F F
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F F F F F
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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F F F F F F
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# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
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F F F T F F
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F F F F F F
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# * unrestricted version available
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@ -15,4 +15,4 @@
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# ACFDT: AC Kx XBS
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F T T
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# BSE: phBSE phBSE2 ppBSE dBSE dTDA evDyn
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T F F T F F
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F F F T F F
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@ -1,6 +1,6 @@
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subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evDyn,ppBSE, &
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singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
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ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eGT)
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ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc)
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! Perform ehG0T0 calculation
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@ -58,15 +58,14 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evD
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double precision,allocatable :: OmRPA(:)
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double precision,allocatable :: XpY_RPA(:,:)
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double precision,allocatable :: XmY_RPA(:,:)
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double precision,allocatable :: rhoL_RPA(:,:,:)
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double precision,allocatable :: rhoR_RPA(:,:,:)
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double precision,allocatable :: rhoL_RPA(:,:,:,:)
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double precision,allocatable :: rhoR_RPA(:,:,:,:)
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double precision,allocatable :: eGT(:)
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double precision,allocatable :: eGTlin(:)
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! Output variables
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double precision :: eGT(nBas)
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! Hello world
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write(*,*)
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@ -100,7 +99,7 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evD
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! Memory allocation
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allocate(Sig(nBas),SigX(nBas),Z(nBas),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS), &
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rhoL_RPA(nBas,nBas,nS),rhoR_RPA(nBas,nBas,nS),eGTlin(nBas))
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rhoL_RPA(nBas,nBas,nS,2),rhoR_RPA(nBas,nBas,nS,2),eGT(nBas),eGTlin(nBas))
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!-------------------!
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! Compute screening !
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@ -1,5 +1,5 @@
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subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet, &
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linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eGT)
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linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc)
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! Perform one-shot calculation with a T-matrix self-energy (G0T0)
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@ -62,12 +62,11 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,pp
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double precision,allocatable :: SigX(:)
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double precision,allocatable :: Sig(:)
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double precision,allocatable :: Z(:)
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double precision,allocatable :: eGT(:)
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double precision,allocatable :: eGTlin(:)
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! Output variables
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double precision,intent(out) :: eGT(nBas)
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! Hello world
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write(*,*)
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@ -92,7 +91,7 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,pp
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Om1aa(nVVaa),X1aa(nVVaa,nVVaa),Y1aa(nOOaa,nVVaa), &
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Om2aa(nOOaa),X2aa(nVVaa,nOOaa),Y2aa(nOOaa,nOOaa), &
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rho1aa(nBas,nBas,nVVaa),rho2aa(nBas,nBas,nOOaa), &
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SigX(nBas),Sig(nBas),Z(nBas),eGTlin(nBas))
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SigX(nBas),Sig(nBas),Z(nBas),eGT(nBas),eGTlin(nBas))
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!----------------------------------------------
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! alpha-beta block
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@ -14,17 +14,17 @@ subroutine GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR)
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! Local variables
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integer :: m,jb,p,q,j,b
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double precision :: X,Y
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double precision :: X,Y,Xt,Yt
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! Output variables
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double precision,intent(out) :: rhoL(nBas,nBas,nS)
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double precision,intent(out) :: rhoR(nBas,nBas,nS)
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double precision,intent(out) :: rhoL(nBas,nBas,nS,2)
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double precision,intent(out) :: rhoR(nBas,nBas,nS,2)
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! Initialization
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rhoL(:,:,:) = 0d0
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rhoR(:,:,:) = 0d0
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rhoL(:,:,:,:) = 0d0
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rhoR(:,:,:,:) = 0d0
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!$OMP PARALLEL &
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!$OMP SHARED(nC,nBas,nR,nO,nS,rhoL,rhoR,ERI,XpY,XmY) &
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@ -42,8 +42,14 @@ subroutine GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR)
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X = 0.5d0*(XpY(m,jb) + XmY(m,jb))
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Y = 0.5d0*(XpY(m,jb) - XmY(m,jb))
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rhoL(p,q,m) = rhoL(p,q,m) + ERI(p,j,b,q)*X + ERI(p,b,j,q)*Y
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rhoR(p,q,m) = rhoR(p,q,m) + (2d0*ERI(p,j,b,q) - ERI(p,j,q,b))*X + (2d0*ERI(p,b,j,q) - ERI(p,b,q,j))*Y
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Xt = 0.5d0*(XpY(jb,m) + XmY(jb,m))
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Yt = 0.5d0*(XpY(jb,m) - XmY(jb,m))
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rhoL(p,q,m,1) = rhoL(p,q,m,1) + ERI(p,j,b,q)*X + ERI(p,b,j,q)*Y
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rhoL(p,q,m,2) = rhoL(p,q,m,2) + ERI(p,b,j,q)*X + ERI(p,j,b,q)*Y
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rhoR(p,q,m,1) = rhoR(p,q,m,1) + (2d0*ERI(p,j,b,q) - ERI(p,j,q,b))*X + (2d0*ERI(p,b,j,q) - ERI(p,b,q,j))*Y
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rhoR(p,q,m,2) = rhoR(p,q,m,2) + (2d0*ERI(p,b,j,q) - ERI(p,b,q,j))*X + (2d0*ERI(p,j,b,q) - ERI(p,j,q,b))*Y
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enddo
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enddo
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@ -16,12 +16,12 @@ subroutine GTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,EcGM,Sig
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integer,intent(in) :: nS
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: Om(nS)
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double precision,intent(in) :: rhoL(nBas,nBas,nS)
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double precision,intent(in) :: rhoR(nBas,nBas,nS)
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double precision,intent(in) :: rhoL(nBas,nBas,nS,2)
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double precision,intent(in) :: rhoR(nBas,nBas,nS,2)
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! Local variables
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integer :: i,a,p,q,m
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integer :: i,a,p,m
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double precision :: num,eps
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! Output variables
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@ -46,7 +46,7 @@ subroutine GTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,EcGM,Sig
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do m=1,nS
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eps = e(p) - e(i) + Om(m)
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num = rhoL(i,p,m)*rhoR(i,p,m)
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num = rhoL(p,i,m,2)*rhoR(i,p,m,1)
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Sig(p) = Sig(p) + num*eps/(eps**2 + eta**2)
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Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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@ -61,7 +61,7 @@ subroutine GTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,EcGM,Sig
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do m=1,nS
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eps = e(p) - e(a) - Om(m)
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num = rhoL(p,a,m)*rhoR(p,a,m)
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num = rhoL(p,a,m,1)*rhoR(a,p,m,2)
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Sig(p) = Sig(p) + num*eps/(eps**2 + eta**2)
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Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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@ -72,17 +72,17 @@ subroutine GTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,EcGM,Sig
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! GM correlation energy
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EcGM = 0d0
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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do m=1,nS
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! do i=nC+1,nO
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! do a=nO+1,nBas-nR
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! do m=1,nS
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eps = e(a) - e(i) + Om(m)
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num = rhoL(i,a,m)*rhoR(i,a,m)
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EcGM = EcGM - num*eps/(eps**2 + eta**2)
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! eps = e(a) - e(i) + Om(m)
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! num = rhoL(i,a,m)*rhoR(i,a,m)
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! EcGM = EcGM - num*eps/(eps**2 + eta**2)
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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 do
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! end do
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! Compute renormalization factor from derivative
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@ -1,4 +1,4 @@
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subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,Omega2,rho1,rho2,OmBSE,TA,ZA)
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subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Om1,Om2,rho1,rho2,OmBSE,TA,ZA)
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! Compute the dynamic part of the Bethe-Salpeter equation matrices for GT
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@ -23,8 +23,8 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
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double precision,intent(in) :: OmBSE
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double precision,intent(in) :: Omega1(nVV)
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double precision,intent(in) :: Omega2(nOO)
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double precision,intent(in) :: Om1(nVV)
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double precision,intent(in) :: Om2(nOO)
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double precision,intent(in) :: rho1(nBas,nBas,nVV)
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double precision,intent(in) :: rho2(nBas,nBas,nOO)
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@ -47,7 +47,7 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
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! Build dynamic A matrix
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jb = 0
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!$omp parallel do default(private) shared(TA,ZA,Omega1,Omega2,OmBSE,eGT,rho1,rho2,nO,nBas,nVV,nOO,chi,eps,eta,nC,nR,lambda)
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!$omp parallel do default(private) shared(TA,ZA,Om1,Om2,OmBSE,eGT,rho1,rho2,nO,nBas,nVV,nOO,chi,eps,eta,nC,nR,lambda)
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = (b-nO) + (j-1)*(nBas-nO)
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@ -60,12 +60,12 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
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chi = 0d0
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do cd=1,nVV
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eps = + OmBSE - Omega1(cd) + (eGT(i) + eGT(j))
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eps = + OmBSE - Om1(cd) + (eGT(i) + eGT(j))
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chi = chi + rho1(i,b,cd)*rho1(a,j,cd)*eps/(eps**2 + eta**2)
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end do
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do kl=1,nOO
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eps = + OmBSE + Omega2(kl) - (eGT(a) + eGT(b))
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eps = + OmBSE + Om2(kl) - (eGT(a) + eGT(b))
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chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*eps/(eps**2 + eta**2)
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end do
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@ -74,12 +74,12 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
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chi = 0d0
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do cd=1,nVV
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eps = + OmBSE - Omega1(cd) + (eGT(i) + eGT(j))
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eps = + OmBSE - Om1(cd) + (eGT(i) + eGT(j))
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chi = chi + rho1(i,b,cd)*rho1(a,j,cd)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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end do
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do kl=1,nOO
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eps = + OmBSE + Omega2(kl) - (eGT(a) + eGT(b))
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eps = + OmBSE + Om2(kl) - (eGT(a) + eGT(b))
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chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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end do
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@ -1,6 +1,6 @@
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subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evDyn,ppBSE, &
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singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF, &
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cHF,eHF,Vxc,eG0T0)
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cHF,eHF,Vxc)
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! Perform self-consistent eigenvalue-only ehGT calculation
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@ -41,7 +41,6 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: cHF(nBas,nBas)
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double precision,intent(in) :: Vxc(nBas)
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double precision,intent(in) :: eG0T0(nBas)
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_MO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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@ -121,7 +120,7 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,
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Conv = 1d0
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e_diis(:,:) = 0d0
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error_diis(:,:) = 0d0
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eGT(:) = eG0T0(:)
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eGT(:) = eHF(:)
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eOld(:) = eGT(:)
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Z(:) = 1d0
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rcond = 0d0
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@ -1,6 +1,5 @@
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subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
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BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,regularize,nBas, &
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nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0T0)
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subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
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singlet,triplet,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc)
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! Perform eigenvalue self-consistent calculation with a T-matrix self-energy (evGT)
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@ -41,7 +40,6 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_MO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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double precision,intent(in) :: eG0T0(nBas)
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! Local variables
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@ -114,7 +112,7 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
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Conv = 1d0
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e_diis(:,:) = 0d0
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error_diis(:,:) = 0d0
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eGT(:) = eG0T0(:)
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eGT(:) = eHF(:)
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eOld(:) = eGT(:)
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Z(:) = 1d0
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rcond = 0d0
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@ -1,6 +1,6 @@
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subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE, &
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singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
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ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eGW)
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ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc)
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! Perform G0W0 calculation
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@ -61,6 +61,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTD
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double precision,allocatable :: XmY_RPA(:,:)
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double precision,allocatable :: rho_RPA(:,:,:)
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double precision,allocatable :: eGW(:)
|
||||
double precision,allocatable :: eGWlin(:)
|
||||
|
||||
integer :: nBas2
|
||||
@ -70,12 +71,8 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTD
|
||||
integer :: nR2
|
||||
integer :: nS2
|
||||
|
||||
double precision,allocatable :: seHF(:),seGW(:),sERI(:,:,:,:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision :: eGW(nBas)
|
||||
|
||||
! Hello world
|
||||
|
||||
write(*,*)
|
||||
@ -115,7 +112,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTD
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(SigC(nBas),SigX(nBas),Z(nBas),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS),eGWlin(nBas))
|
||||
allocate(SigC(nBas),SigX(nBas),Z(nBas),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS),eGW(nBas),eGWlin(nBas))
|
||||
|
||||
!-------------------!
|
||||
! Compute screening !
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE, &
|
||||
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF, &
|
||||
cHF,eHF,Vxc,eG0W0)
|
||||
cHF,eHF,Vxc)
|
||||
|
||||
! Perform self-consistent eigenvalue-only GW calculation
|
||||
|
||||
@ -42,7 +42,6 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: cHF(nBas,nBas)
|
||||
double precision,intent(in) :: Vxc(nBas)
|
||||
double precision,intent(in) :: eG0W0(nBas)
|
||||
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI_MO(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
||||
@ -137,7 +136,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
|
||||
Conv = 1d0
|
||||
e_diis(:,:) = 0d0
|
||||
error_diis(:,:) = 0d0
|
||||
eGW(:) = eG0W0(:)
|
||||
eGW(:) = eHF(:)
|
||||
eOld(:) = eGW(:)
|
||||
Z(:) = 1d0
|
||||
rcond = 0d0
|
||||
@ -312,10 +311,10 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@G0W0 correlation energy (singlet) =',EcppBSE(1)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@G0W0 correlation energy (triplet) =',3d0*EcppBSE(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@G0W0 correlation energy =',EcppBSE(1) + 3d0*EcppBSE(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@G0W0 total energy =',ENuc + ERHF + EcppBSE(1) + 3d0*EcppBSE(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@evGW correlation energy (singlet) =',EcppBSE(1)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@evGW correlation energy (triplet) =',3d0*EcppBSE(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@evGW correlation energy =',EcppBSE(1) + 3d0*EcppBSE(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@evGW total energy =',ENuc + ERHF + EcppBSE(1) + 3d0*EcppBSE(2)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA, &
|
||||
dBSE,dTDA,evDyn,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
|
||||
S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn, &
|
||||
singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO, &
|
||||
ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
|
||||
! Perform a quasiparticle self-consistent GW calculation
|
||||
|
||||
|
||||
136
src/HF/HF.f90
Normal file
136
src/HF/HF.f90
Normal file
@ -0,0 +1,136 @@
|
||||
subroutine HF(doRHF,doUHF,doRMOM,doUMOM,unrestricted,maxSCF,thresh,max_diis,guess_type,mix,level_shift, &
|
||||
nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T,V,Hc,F,ERI,dipole_int,X,EHF,epsHF,cHF,PHF,vHF)
|
||||
|
||||
! Hartree-Fock module
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: doRHF
|
||||
logical,intent(in) :: doUHF
|
||||
logical,intent(in) :: doRMOM
|
||||
logical,intent(in) :: doUMOM
|
||||
|
||||
integer,intent(in) :: maxSCF
|
||||
integer,intent(in) :: max_diis
|
||||
integer,intent(in) :: guess_type
|
||||
double precision,intent(in) :: thresh
|
||||
double precision,intent(in) :: level_shift
|
||||
logical,intent(in) :: mix
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nO(nspin)
|
||||
integer,intent(in) :: nNuc
|
||||
double precision,intent(in) :: ZNuc(nNuc)
|
||||
double precision,intent(in) :: rNuc(nNuc,ncart)
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
double precision,intent(in) :: T(nBas,nBas)
|
||||
double precision,intent(in) :: V(nBas,nBas)
|
||||
double precision,intent(in) :: Hc(nBas,nBas)
|
||||
double precision,intent(in) :: X(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: nSCF
|
||||
integer :: n_diis
|
||||
double precision :: ET
|
||||
double precision :: EV
|
||||
double precision :: EJ
|
||||
double precision :: EK
|
||||
double precision :: dipole(ncart)
|
||||
|
||||
double precision :: Conv
|
||||
double precision :: Gap
|
||||
double precision :: rcond
|
||||
double precision,external :: trace_matrix
|
||||
double precision,allocatable :: error(:,:)
|
||||
double precision,allocatable :: error_diis(:,:)
|
||||
double precision,allocatable :: F_diis(:,:)
|
||||
double precision,allocatable :: J(:,:)
|
||||
double precision,allocatable :: K(:,:)
|
||||
double precision,allocatable :: cp(:,:)
|
||||
double precision,allocatable :: Fp(:,:)
|
||||
|
||||
! Output variables
|
||||
|
||||
logical,intent(out) :: unrestricted
|
||||
|
||||
double precision,intent(out) :: EHF
|
||||
double precision,intent(out) :: epsHF(nBas)
|
||||
double precision,intent(out) :: cHF(nBas,nBas)
|
||||
double precision,intent(out) :: PHF(nBas,nBas)
|
||||
double precision,intent(out) :: vHF(nBas)
|
||||
double precision,intent(out) :: F(nBas,nBas)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute RHF energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doRHF) then
|
||||
|
||||
! Check that RHF calculation is worth doing...
|
||||
|
||||
if(nO(1) /= nO(2)) then
|
||||
write(*,*) ' !!! The system does not appear to be closed shell !!!'
|
||||
write(*,*)
|
||||
stop
|
||||
end if
|
||||
|
||||
call RHF(maxSCF,thresh,n_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nO,S,T,V,Hc,F,ERI,dipole_int,X,EHF,epsHF,cHF,PHF,vHF)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute UHF energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doUHF) then
|
||||
|
||||
! Switch on the unrestricted flag
|
||||
unrestricted = .true.
|
||||
|
||||
call UHF(maxSCF,thresh,n_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EHF,epsHF,cHF,PHF,vHF)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Restricted maximum overlap method
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doRMOM) then
|
||||
|
||||
! Check that RMOM calculation is worth doing...
|
||||
|
||||
if(nO(1) /= nO(2)) then
|
||||
write(*,*) ' !!! The system does not appear to be closed shell !!!'
|
||||
write(*,*)
|
||||
stop
|
||||
end if
|
||||
|
||||
! call RMOM(maxSCF,thresh,n_diis,guess_type,nNuc,ZNuc,rNuc,ENuc, &
|
||||
! nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EHF,epsHF,cHF,PHF,vHF)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Unrestricted maximum overlap method
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doUMOM) then
|
||||
|
||||
! Switch on the unrestricted flag
|
||||
unrestricted = .true.
|
||||
|
||||
! call UMOM(maxSCF,thresh,n_diis,guess_type,nNuc,ZNuc,rNuc,ENuc, &
|
||||
! nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EHF,epsHF,cHF,PHF,vHF)
|
||||
|
||||
end if
|
||||
|
||||
end subroutine
|
||||
195
src/HF/MOM.f90
195
src/HF/MOM.f90
@ -1,195 +0,0 @@
|
||||
subroutine MOM(maxSCF,thresh,max_diis,nBas,nO,S,T,V,Hc,ERI,X,ENuc,ERHF,c,e,P)
|
||||
|
||||
! Maximum overlap method
|
||||
|
||||
implicit none
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: maxSCF,max_diis
|
||||
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 :: iBas,jBas
|
||||
integer :: nSCF,nBasSq,n_diis
|
||||
double precision :: ET,EV,EJ,EK,Conv,Gap
|
||||
double precision :: rcond
|
||||
double precision,external :: trace_matrix
|
||||
double precision,allocatable :: error(:,:),error_diis(:,:),F_diis(:,:)
|
||||
double precision,allocatable :: J(:,:),K(:,:),cp(:,:),F(:,:),Fp(:,:)
|
||||
double precision,allocatable :: cG(:,:),ON(:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(inout):: ERHF,c(nBas,nBas),e(nBas),P(nBas,nBas)
|
||||
|
||||
! Hello world
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'************************************************'
|
||||
write(*,*)'| Maximum overlap method |'
|
||||
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), &
|
||||
cG(nBas,nBas),ON(nBas), &
|
||||
error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
|
||||
|
||||
! Set up guess orbitals
|
||||
|
||||
cG(:,:) = c(:,:)
|
||||
|
||||
! Set up occupation numbers
|
||||
|
||||
ON(1:nO) = 1d0
|
||||
ON(nO+1:nBas) = 0d0
|
||||
|
||||
! HOMO-LUMO transition
|
||||
|
||||
ON(nO) = 0d0
|
||||
ON(nO+1) = 1d0
|
||||
|
||||
write(*,*)
|
||||
write(*,*) ' --- Initial MO occupations --- '
|
||||
write(*,*)
|
||||
call matout(nBas,1,ON)
|
||||
write(*,*)
|
||||
|
||||
! Compute density matrix
|
||||
|
||||
call density_matrix(nBas,ON,c,P)
|
||||
|
||||
! Initialization
|
||||
|
||||
n_diis = 0
|
||||
F_diis(:,:) = 0d0
|
||||
error_diis(:,:) = 0d0
|
||||
Conv = 1d0
|
||||
nSCF = 0
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Main SCF loop
|
||||
!------------------------------------------------------------------------
|
||||
write(*,*)
|
||||
write(*,*)'----------------------------------------------------'
|
||||
write(*,*)'| MOM 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(:,:) + 0.5*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(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
|
||||
|
||||
! Reset DIIS if required
|
||||
|
||||
if(abs(rcond) < 1d-15) n_diis = 0
|
||||
|
||||
! Diagonalize Fock matrix
|
||||
|
||||
Fp = matmul(transpose(X),matmul(F,X))
|
||||
cp(:,:) = Fp(:,:)
|
||||
call diagonalize_matrix(nBas,cp,e)
|
||||
c = matmul(X,cp)
|
||||
|
||||
! MOM overlap
|
||||
|
||||
call MOM_overlap(nBas,nO,S,cG,c,ON)
|
||||
|
||||
! Density matrix
|
||||
|
||||
call density_matrix(nBas,ON,c,P)
|
||||
|
||||
! Compute HF energy
|
||||
|
||||
ERHF = trace_matrix(nBas,matmul(P,Hc)) &
|
||||
+ 0.5d0*trace_matrix(nBas,matmul(P,J)) &
|
||||
+ 0.5d0*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
|
||||
|
||||
write(*,*)
|
||||
write(*,*) ' --- Final MO occupations --- '
|
||||
write(*,*)
|
||||
call matout(nBas,1,ON)
|
||||
write(*,*)
|
||||
|
||||
! 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 = 0.5d0*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 MOM
|
||||
132
src/HF/RMOM.f90
132
src/HF/RMOM.f90
@ -1,68 +1,40 @@
|
||||
subroutine RMOM(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T,V,Hc,ERI,dipole_int,X,ERHF,e,c,P,Vx)
|
||||
subroutine RMOM(maxSCF,thresh,max_diis,nBas,nO,S,T,V,Hc,ERI,X,ENuc,ERHF,c,e,P)
|
||||
|
||||
! Perform restricted Hartree-Fock calculation with MOM algorithm
|
||||
! Maximum overlap method
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: maxSCF,max_diis,guess_type
|
||||
integer,intent(in) :: maxSCF,max_diis
|
||||
double precision,intent(in) :: thresh
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nNuc
|
||||
double precision,intent(in) :: ZNuc(nNuc)
|
||||
double precision,intent(in) :: rNuc(nNuc,ncart)
|
||||
integer,intent(in) :: nBas,nO
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
double precision,intent(in) :: T(nBas,nBas)
|
||||
double precision,intent(in) :: V(nBas,nBas)
|
||||
double precision,intent(in) :: Hc(nBas,nBas)
|
||||
double precision,intent(in) :: X(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
||||
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
|
||||
integer :: nBasSq
|
||||
integer :: n_diis
|
||||
double precision :: ET
|
||||
double precision :: EV
|
||||
double precision :: EJ
|
||||
double precision :: EK
|
||||
double precision :: dipole(ncart)
|
||||
|
||||
double precision :: Conv
|
||||
double precision :: Gap
|
||||
integer :: iBas,jBas
|
||||
integer :: nSCF,nBasSq,n_diis
|
||||
double precision :: ET,EV,EJ,EK,Conv,Gap
|
||||
double precision :: rcond
|
||||
double precision,external :: trace_matrix
|
||||
double precision,allocatable :: error(:,:)
|
||||
double precision,allocatable :: error_diis(:,:)
|
||||
double precision,allocatable :: F_diis(:,:)
|
||||
double precision,allocatable :: J(:,:)
|
||||
double precision,allocatable :: K(:,:)
|
||||
double precision,allocatable :: cp(:,:)
|
||||
double precision,allocatable :: F(:,:)
|
||||
double precision,allocatable :: Fp(:,:)
|
||||
double precision,allocatable :: ON(:)
|
||||
double precision,allocatable :: error(:,:),error_diis(:,:),F_diis(:,:)
|
||||
double precision,allocatable :: J(:,:),K(:,:),cp(:,:),F(:,:),Fp(:,:)
|
||||
double precision,allocatable :: cG(:,:),ON(:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: ERHF
|
||||
double precision,intent(out) :: e(nBas)
|
||||
double precision,intent(out) :: c(nBas,nBas)
|
||||
double precision,intent(out) :: P(nBas,nBas)
|
||||
double precision,intent(out) :: Vx(nBas)
|
||||
double precision,intent(inout):: ERHF,c(nBas,nBas),e(nBas),P(nBas,nBas)
|
||||
|
||||
! Hello world
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'*********************************************'
|
||||
write(*,*)'| Restricted Maximum Overlap Method |'
|
||||
write(*,*)'*********************************************'
|
||||
write(*,*)'************************************************'
|
||||
write(*,*)'| Maximum overlap method |'
|
||||
write(*,*)'************************************************'
|
||||
write(*,*)
|
||||
|
||||
! Useful quantities
|
||||
@ -72,20 +44,33 @@ subroutine RMOM(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,
|
||||
! Memory allocation
|
||||
|
||||
allocate(J(nBas,nBas),K(nBas,nBas),error(nBas,nBas), &
|
||||
cp(nBas,nBas),Fp(nBas,nBas),F(nBas,nBas),ON(nBas), &
|
||||
cp(nBas,nBas),Fp(nBas,nBas),F(nBas,nBas), &
|
||||
cG(nBas,nBas),ON(nBas), &
|
||||
error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
|
||||
|
||||
! Guess coefficients and eigenvalues
|
||||
! Set up guess orbitals
|
||||
|
||||
call mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
|
||||
cG(:,:) = c(:,:)
|
||||
|
||||
! ON(:) = 0d0
|
||||
! do i=1,nO
|
||||
! ON(i) = 1d0
|
||||
! ON(i) = dble(2*i-1)
|
||||
! end do
|
||||
! Set up occupation numbers
|
||||
|
||||
! call density_matrix(nBas,ON,c,P)
|
||||
ON(1:nO) = 1d0
|
||||
ON(nO+1:nBas) = 0d0
|
||||
|
||||
! HOMO-LUMO transition
|
||||
|
||||
ON(nO) = 0d0
|
||||
ON(nO+1) = 1d0
|
||||
|
||||
write(*,*)
|
||||
write(*,*) ' --- Initial MO occupations --- '
|
||||
write(*,*)
|
||||
call matout(nBas,1,ON)
|
||||
write(*,*)
|
||||
|
||||
! Compute density matrix
|
||||
|
||||
call density_matrix(nBas,ON,c,P)
|
||||
|
||||
! Initialization
|
||||
|
||||
@ -100,7 +85,7 @@ subroutine RMOM(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,
|
||||
!------------------------------------------------------------------------
|
||||
write(*,*)
|
||||
write(*,*)'----------------------------------------------------'
|
||||
write(*,*)'| RHF calculation |'
|
||||
write(*,*)'| MOM 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','|'
|
||||
@ -117,7 +102,7 @@ subroutine RMOM(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,
|
||||
call Coulomb_matrix_AO_basis(nBas,P,ERI,J)
|
||||
call exchange_matrix_AO_basis(nBas,P,ERI,K)
|
||||
|
||||
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:)
|
||||
F(:,:) = Hc(:,:) + J(:,:) + 0.5*K(:,:)
|
||||
|
||||
! Check convergence
|
||||
|
||||
@ -127,11 +112,11 @@ subroutine RMOM(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,
|
||||
! DIIS extrapolation
|
||||
|
||||
n_diis = min(n_diis+1,max_diis)
|
||||
if(abs(rcond) > 1d-7) then
|
||||
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
|
||||
else
|
||||
n_diis = 0
|
||||
end if
|
||||
|
||||
! Reset DIIS if required
|
||||
|
||||
if(abs(rcond) < 1d-15) n_diis = 0
|
||||
|
||||
! Diagonalize Fock matrix
|
||||
|
||||
@ -140,17 +125,19 @@ subroutine RMOM(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,
|
||||
call diagonalize_matrix(nBas,cp,e)
|
||||
c = matmul(X,cp)
|
||||
|
||||
! MOM overlap
|
||||
|
||||
call MOM_overlap(nBas,nO,S,cG,c,ON)
|
||||
|
||||
! Density matrix
|
||||
|
||||
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
|
||||
|
||||
! call density_matrix(nBas,ON,c,P)
|
||||
call density_matrix(nBas,ON,c,P)
|
||||
|
||||
! Compute HF energy
|
||||
|
||||
ERHF = trace_matrix(nBas,matmul(P,Hc)) &
|
||||
+ 0.5d0*trace_matrix(nBas,matmul(P,J)) &
|
||||
+ 0.25d0*trace_matrix(nBas,matmul(P,K))
|
||||
+ 0.5d0*trace_matrix(nBas,matmul(P,K))
|
||||
|
||||
! Compute HOMO-LUMO gap
|
||||
|
||||
@ -189,21 +176,20 @@ subroutine RMOM(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,
|
||||
|
||||
endif
|
||||
|
||||
write(*,*)
|
||||
write(*,*) ' --- Final MO occupations --- '
|
||||
write(*,*)
|
||||
call matout(nBas,1,ON)
|
||||
write(*,*)
|
||||
|
||||
! 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 = 0.25d0*trace_matrix(nBas,matmul(P,K))
|
||||
EK = 0.5d0*trace_matrix(nBas,matmul(P,K))
|
||||
ERHF = ET + EV + EJ + EK
|
||||
|
||||
! Compute dipole moments
|
||||
call print_RHF(nBas,nO,e,c,ENuc,ET,EV,EJ,EK,ERHF)
|
||||
|
||||
call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int,dipole)
|
||||
call print_RHF(nBas,nO,e,C,ENuc,ET,EV,EJ,EK,ERHF,dipole)
|
||||
|
||||
! Compute Vx for post-HF calculations
|
||||
|
||||
call exchange_potential(nBas,c,K,Vx)
|
||||
|
||||
end subroutine RMOM
|
||||
end subroutine
|
||||
|
||||
@ -3,9 +3,8 @@ program QuAcK
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
logical :: doSph
|
||||
logical :: unrestricted = .false.
|
||||
logical :: doRHF,doUHF,doMOM
|
||||
logical :: doHF,doRHF,doUHF,doRMOM,doUMOM
|
||||
logical :: dostab
|
||||
logical :: doKS
|
||||
logical :: doMP2,doMP3
|
||||
@ -32,9 +31,6 @@ program QuAcK
|
||||
double precision,allocatable :: cHF(:,:,:),eHF(:,:),PHF(:,:,:)
|
||||
double precision,allocatable :: Vxc(:,:)
|
||||
|
||||
double precision,allocatable :: eG0W0(:,:)
|
||||
double precision,allocatable :: eG0T0(:,:)
|
||||
|
||||
logical :: doACFDT
|
||||
logical :: exchange_kernel
|
||||
logical :: doXBS
|
||||
@ -123,13 +119,11 @@ program QuAcK
|
||||
|
||||
! Spherium calculation?
|
||||
|
||||
doSph = .false.
|
||||
|
||||
call wall_time(start_QuAcK)
|
||||
|
||||
! Which calculations do you want to do?
|
||||
|
||||
call read_methods(doRHF,doUHF,doKS,doMOM, &
|
||||
call read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, &
|
||||
doMP2,doMP3, &
|
||||
doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
|
||||
do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
|
||||
@ -168,7 +162,7 @@ program QuAcK
|
||||
! nS = number of single excitation
|
||||
! = nO*nV
|
||||
|
||||
call read_molecule(nNuc,nEl(:),nO(:),nC(:),nR(:))
|
||||
call read_molecule(nNuc,nEl,nO,nC,nR)
|
||||
allocate(ZNuc(nNuc),rNuc(nNuc,ncart))
|
||||
|
||||
! Read geometry
|
||||
@ -193,25 +187,17 @@ program QuAcK
|
||||
|
||||
! Memory allocation for one- and two-electron integrals
|
||||
|
||||
allocate(cHF(nBas,nBas,nspin),eHF(nBas,nspin),eG0W0(nBas,nspin),eG0T0(nBas,nspin),PHF(nBas,nBas,nspin), &
|
||||
S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas),X(nBas,nBas),ERI_AO(nBas,nBas,nBas,nBas), &
|
||||
dipole_int_AO(nBas,nBas,ncart),dipole_int_MO(nBas,nBas,ncart),Vxc(nBas,nspin),F_AO(nBas,nBas))
|
||||
allocate(cHF(nBas,nBas,nspin),eHF(nBas,nspin),PHF(nBas,nBas,nspin),S(nBas,nBas),T(nBas,nBas), &
|
||||
V(nBas,nBas),Hc(nBas,nBas),X(nBas,nBas),ERI_AO(nBas,nBas,nBas,nBas),dipole_int_AO(nBas,nBas,ncart), &
|
||||
dipole_int_MO(nBas,nBas,ncart),Vxc(nBas,nspin),F_AO(nBas,nBas))
|
||||
|
||||
! Read integrals
|
||||
|
||||
call wall_time(start_int)
|
||||
|
||||
if(doSph) then
|
||||
|
||||
call read_integrals_sph(nBas,S,T,V,Hc,ERI_AO)
|
||||
|
||||
else
|
||||
|
||||
call read_integrals(nBas,S,T,V,Hc,ERI_AO)
|
||||
call read_dipole_integrals(nBas,dipole_int_AO)
|
||||
|
||||
end if
|
||||
|
||||
call wall_time(end_int)
|
||||
|
||||
t_int = end_int - start_int
|
||||
@ -224,52 +210,27 @@ program QuAcK
|
||||
call orthogonalization_matrix(ortho_type,nBas,S,X)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute RHF energy
|
||||
! Hartree-Fock module
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doRHF) then
|
||||
doHF = doRHF .or. doUHF .or. doRMOM .or. doUMOM
|
||||
|
||||
! Check that RHF calculation is worth doing...
|
||||
|
||||
if(nO(1) /= nO(2)) then
|
||||
write(*,*) ' !!! The system does not appear to be closed shell !!!'
|
||||
write(*,*)
|
||||
stop
|
||||
end if
|
||||
if(doHF) then
|
||||
|
||||
call wall_time(start_HF)
|
||||
call RHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nO,S,T,V,Hc,F_AO,ERI_AO,dipole_int_AO,X,ERHF,eHF,cHF,PHF,Vxc)
|
||||
call HF(doRHF,doUHF,doRMOM,doUMOM,unrestricted,maxSCF_HF,thresh_HF,n_diis_HF, &
|
||||
guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T,V,Hc,F_AO, &
|
||||
ERI_AO,dipole_int_AO,X,ERHF,eHF,cHF,PHF,Vxc)
|
||||
call wall_time(end_HF)
|
||||
|
||||
t_HF = end_HF - start_HF
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for RHF = ',t_HF,' seconds'
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for HF = ',t_HF,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute UHF energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doUHF) then
|
||||
|
||||
! Switch on the unrestricted flag
|
||||
unrestricted = .true.
|
||||
|
||||
call cpu_time(start_HF)
|
||||
call UHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EUHF,eHF,cHF,PHF,Vxc)
|
||||
call cpu_time(end_HF)
|
||||
|
||||
t_HF = end_HF - start_HF
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for UHF = ',t_HF,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute KS energy
|
||||
! KS module
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doKS) then
|
||||
@ -290,33 +251,6 @@ program QuAcK
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Maximum overlap method
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doMOM) then
|
||||
|
||||
call cpu_time(start_HF)
|
||||
|
||||
if(unrestricted) then
|
||||
|
||||
! call UMOM()
|
||||
|
||||
else
|
||||
|
||||
call MOM(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,ERHF,eHF,cHF,PHF,Vxc)
|
||||
|
||||
end if
|
||||
|
||||
call cpu_time(end_HF)
|
||||
|
||||
t_HF = end_HF - start_HF
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MOM = ',t_HF,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! AO to MO integral transform for post-HF methods
|
||||
!------------------------------------------------------------------------
|
||||
@ -327,15 +261,6 @@ program QuAcK
|
||||
write(*,*) 'AO to MO transformation... Please be patient'
|
||||
write(*,*)
|
||||
|
||||
if(doSph) then
|
||||
|
||||
allocate(ERI_MO(nBas,nBas,nBas,nBas))
|
||||
ERI_MO(:,:,:,:) = ERI_AO(:,:,:,:)
|
||||
print*,'!!! MO = AO !!!'
|
||||
deallocate(ERI_AO)
|
||||
|
||||
else
|
||||
|
||||
if(unrestricted) then
|
||||
|
||||
! Read and transform dipole-related integrals
|
||||
@ -403,8 +328,6 @@ program QuAcK
|
||||
|
||||
end if
|
||||
|
||||
end if
|
||||
|
||||
call wall_time(end_AOtoMO)
|
||||
|
||||
t_AOtoMO = end_AOtoMO - start_AOtoMO
|
||||
@ -917,8 +840,6 @@ program QuAcK
|
||||
! Perform G0W0 calculatiom
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
eG0W0(:,:) = eHF(:,:)
|
||||
|
||||
if(doG0W0) then
|
||||
|
||||
call cpu_time(start_GW)
|
||||
@ -926,11 +847,11 @@ program QuAcK
|
||||
|
||||
call UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,dophBSE,TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, &
|
||||
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
|
||||
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eG0W0)
|
||||
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc)
|
||||
else
|
||||
|
||||
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,evDyn,doppBSE,singlet,triplet, &
|
||||
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
|
||||
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc)
|
||||
end if
|
||||
|
||||
call cpu_time(end_GW)
|
||||
@ -953,13 +874,13 @@ program QuAcK
|
||||
call evUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,dophBSE,TDA_W,TDA, &
|
||||
dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc, &
|
||||
EUHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb, &
|
||||
PHF,cHF,eHF,Vxc,eG0W0)
|
||||
PHF,cHF,eHF,Vxc)
|
||||
|
||||
else
|
||||
|
||||
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX, &
|
||||
dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,evDyn,doppBSE,singlet,triplet,linGW,eta_GW,regGW, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc)
|
||||
end if
|
||||
call cpu_time(end_GW)
|
||||
|
||||
@ -1042,7 +963,7 @@ program QuAcK
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0W0 = ',t_GW,' seconds'
|
||||
write(*,*)
|
||||
|
||||
if(dophBSE) call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0W0)
|
||||
! if(dophBSE) call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0W0)
|
||||
|
||||
end if
|
||||
|
||||
@ -1061,7 +982,7 @@ program QuAcK
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufGW = ',t_GW,' seconds'
|
||||
write(*,*)
|
||||
|
||||
if(dophBSE) call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0W0)
|
||||
! if(dophBSE) call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0W0)
|
||||
|
||||
end if
|
||||
|
||||
@ -1069,8 +990,6 @@ program QuAcK
|
||||
! Perform G0T0pp calculatiom
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
eG0T0(:,:) = eHF(:,:)
|
||||
|
||||
if(doG0T0pp) then
|
||||
|
||||
call cpu_time(start_GT)
|
||||
@ -1081,14 +1000,13 @@ program QuAcK
|
||||
call UG0T0(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
|
||||
spin_conserved,spin_flip,linGT,eta_GT,regGT,nBas,nC,nO,nV, &
|
||||
nR,nS,ENuc,EUHF,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
|
||||
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eG0T0)
|
||||
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc)
|
||||
|
||||
else
|
||||
|
||||
! call soG0T0(eta_GT,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO,eHF)
|
||||
call G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,evDyn,doppBSE,singlet,triplet, &
|
||||
linGT,eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO, &
|
||||
PHF,cHF,eHF,Vxc,eG0T0)
|
||||
linGT,eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc)
|
||||
|
||||
end if
|
||||
|
||||
@ -1114,14 +1032,14 @@ program QuAcK
|
||||
dophBSE,TDA_T,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,&
|
||||
eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,ERI_AO, &
|
||||
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa, &
|
||||
dipole_int_bb,PHF,cHF,eHF,Vxc,eG0T0)
|
||||
dipole_int_bb,PHF,cHF,eHF,Vxc)
|
||||
|
||||
else
|
||||
|
||||
call evGTpp(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
||||
dophBSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GT,regGT, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO, &
|
||||
PHF,cHF,eHF,Vxc,eG0T0)
|
||||
PHF,cHF,eHF,Vxc)
|
||||
|
||||
end if
|
||||
|
||||
@ -1168,8 +1086,6 @@ program QuAcK
|
||||
! Perform G0T0eh calculatiom
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
eG0T0(:,:) = eHF(:,:)
|
||||
|
||||
if(doG0T0eh) then
|
||||
|
||||
call cpu_time(start_GT)
|
||||
@ -1181,7 +1097,7 @@ program QuAcK
|
||||
else
|
||||
|
||||
call G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,evDyn,doppBSE,singlet,triplet, &
|
||||
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0T0)
|
||||
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc)
|
||||
|
||||
end if
|
||||
|
||||
@ -1206,7 +1122,7 @@ program QuAcK
|
||||
|
||||
call evGTeh(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
||||
dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,evDyn,doppBSE,singlet,triplet,linGT,eta_GT,regGT, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0T0)
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc)
|
||||
end if
|
||||
call cpu_time(end_GT)
|
||||
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
||||
subroutine read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, &
|
||||
doMP2,doMP3, &
|
||||
doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
|
||||
do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
|
||||
@ -17,7 +17,7 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(out) :: doRHF,doUHF,doKS,doMOM
|
||||
logical,intent(out) :: doRHF,doUHF,doRMOM,doUMOM,doKS
|
||||
logical,intent(out) :: doMP2,doMP3
|
||||
logical,intent(out) :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
|
||||
logical,intent(out) :: do_drCCD,do_rCCD,do_crCCD,do_lCCD
|
||||
@ -40,8 +40,9 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
||||
|
||||
doRHF = .false.
|
||||
doUHF = .false.
|
||||
doRMOM = .false.
|
||||
doUMOM = .false.
|
||||
doKS = .false.
|
||||
doMOM = .false.
|
||||
|
||||
doMP2 = .false.
|
||||
doMP3 = .false.
|
||||
@ -91,11 +92,12 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
||||
! Read mean-field methods
|
||||
|
||||
read(1,*)
|
||||
read(1,*) answer1,answer2,answer3,answer4
|
||||
read(1,*) answer1,answer2,answer3,answer4,answer5
|
||||
if(answer1 == 'T') doRHF = .true.
|
||||
if(answer2 == 'T') doUHF = .true.
|
||||
if(answer3 == 'T') doKS = .true.
|
||||
if(answer4 == 'T') doMOM = .true.
|
||||
if(answer3 == 'T') doRMOM = .true.
|
||||
if(answer4 == 'T') doUMOM = .true.
|
||||
if(answer5 == 'T') doKS = .true.
|
||||
|
||||
! Read MPn methods
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user