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135
src/MCQC/AOtoMO_oooooo.f90
Normal file
135
src/MCQC/AOtoMO_oooooo.f90
Normal file
@ -0,0 +1,135 @@
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subroutine AOtoMO_oooooo(nBas,nO,cO,O,oooOooo)
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! AO to MO transformation of three-electron integrals for the block oooooo
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! Semi-direct O(N^7) algorithm
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implicit none
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! Input variables
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integer,intent(in) :: nBas,nO
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double precision,intent(in) :: cO(nBas,nO),O(nBas,nBas,nBas,nBas,nBas,nBas)
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! Local variables
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double precision,allocatable :: scr1(:,:,:,:,:,:),scr2(:,:,:,:,:,:)
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integer :: mu,nu,la,si,ka,ta,i,j,k,l,m,n
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! Output variables
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double precision,intent(out) :: oooOooo(nO,nO,nO,nO,nO,nO)
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! Memory allocation
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allocate(scr1(nBas,nBas,nBas,nBas,nBas,nBas),scr2(nBas,nBas,nBas,nBas,nBas,nBas))
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write(*,*)
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write(*,'(A42)') '------------------------------------------'
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write(*,'(A42)') ' AO to MO transformation for oooooo block '
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write(*,'(A42)') '------------------------------------------'
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write(*,*)
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scr1 = 0d0
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do mu=1,nBas
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do nu=1,nBas
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do la=1,nBas
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do si=1,nBas
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do ka=1,nBas
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do ta=1,nBas
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do n=1,nO
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scr1(mu,nu,la,si,ka,n) = scr1(mu,nu,la,si,ka,n) + O(mu,nu,la,si,ka,ta)*cO(ta,n)
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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scr2 = 0d0
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do mu=1,nBas
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do nu=1,nBas
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do la=1,nBas
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do si=1,nBas
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do ka=1,nBas
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do i=1,nO
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do n=1,nO
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scr2(i,nu,la,si,ka,n) = scr2(i,nu,la,si,ka,n) + cO(mu,i)*scr1(mu,nu,la,si,ka,n)
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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scr1 = 0d0
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do nu=1,nBas
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do la=1,nBas
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do si=1,nBas
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do ka=1,nBas
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do i=1,nO
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do m=1,nO
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do n=1,nO
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scr1(i,nu,la,si,m,n) = scr1(i,nu,la,si,m,n) + scr2(i,nu,la,si,m,n)*cO(ka,m)
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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scr2 = 0d0
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do nu=1,nBas
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do la=1,nBas
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do si=1,nBas
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do i=1,nO
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do j=1,nO
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do m=1,nO
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do n=1,nO
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scr2(i,j,la,si,m,n) = scr2(i,j,la,si,m,n) + cO(nu,j)*scr1(i,nu,la,si,m,n)
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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scr1 = 0d0
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do la=1,nBas
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do si=1,nBas
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do i=1,nO
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do j=1,nO
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do l=1,nO
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do m=1,nO
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do n=1,nO
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scr1(i,j,la,l,m,n) = scr1(i,j,la,l,m,n) + cO(si,l)*scr2(i,j,la,si,m,n)
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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oooOooo = 0d0
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do si=1,nBas
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do i=1,nO
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do j=1,nO
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do k=1,nO
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do l=1,nO
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do m=1,nO
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do n=1,nO
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oooOooo(i,j,k,l,m,n) = oooOooo(i,j,k,l,m,n) + cO(la,k)*scr1(i,j,la,k,m,n)
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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deallocate(scr1,scr2)
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end subroutine AOtoMO_oooooo
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@ -55,6 +55,7 @@ subroutine MP2F12(nBas,nC,nO,nV,ERI,F12,Yuk,FC,EHF,EcMP2,c,EcMP2F12)
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! Compute the three-electron part of the MP2-F12 energy
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allocate(oooFCooo(nO,nO,nO,nO,nO,nO))
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call AOtoMO_oooooo(nBas,nO,cO,FC,oooFCooo)
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E3a = 0d0
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E3b = 0d0
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29
src/MCQC/NormCoeff.f90
Normal file
29
src/MCQC/NormCoeff.f90
Normal file
@ -0,0 +1,29 @@
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function NormCoeff(alpha,a)
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implicit none
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! Input variables
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double precision,intent(in) :: alpha
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integer,intent(in) :: a(3)
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! local variable
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double precision :: pi,dfa(3),dfac
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integer :: atot
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! Output variable
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double precision NormCoeff
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pi = 4d0*atan(1d0)
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atot = a(1) + a(2) + a(3)
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dfa(1) = dfac(2*a(1))/(2d0**a(1)*dfac(a(1)))
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dfa(2) = dfac(2*a(2))/(2d0**a(2)*dfac(a(2)))
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dfa(3) = dfac(2*a(3))/(2d0**a(3)*dfac(a(3)))
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NormCoeff = (2d0*alpha/pi)**(3d0/2d0)*(4d0*alpha)**atot
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NormCoeff = NormCoeff/(dfa(1)*dfa(2)*dfa(3))
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NormCoeff = sqrt(NormCoeff)
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end function NormCoeff
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170
src/MCQC/elements.f90
Normal file
170
src/MCQC/elements.f90
Normal file
@ -0,0 +1,170 @@
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function element_number(element_name)
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implicit none
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integer,parameter :: nelement_max = 103
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character(len=2),intent(in) :: element_name
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integer :: element_number
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character(len=2),parameter :: element_list(nelement_max) = &
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(/' H', 'He', & ! 2
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'Li','Be', ' B',' C',' N',' O',' F','Ne', & ! 10
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'Na','Mg', 'Al','Si',' P',' S','Cl','Ar', & ! 18
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' K','Ca','Sc','Ti',' V','Cr','Mn','Fe','Co','Ni','Cu','Zn','Ga','Ge','As','Se','Br','Kr', & ! 36
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'Rb','Sr',' Y','Zr','Nb','Mo','Tc','Ru','Rh','Pd','Ag','Cd','In','Sn','Sb','Te',' I','Xe', & ! 54
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'Cs','Ba', & ! 56
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'La','Ce','Pr','Nd','Pm','Sm','Eu','Gd','Tb','Dy','Ho','Er','Tm','Yb', & ! 70
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'Lu','Hf','Ta',' W','Re','Os','Ir','Pt','Au','Hg','Tl','Pb','Bi','Po','At','Rn', & ! 86
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'Fr','Ra', & ! 88
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'Ac','Th','Pa',' U','Np','Pu','Am','Cm','Bk','Cf','Es','Fm','Md','No', & ! 102
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'Lr' & ! 103
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/)
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!=====
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integer :: ielement
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!=====
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ielement=1
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do while( ADJUSTL(element_name) /= ADJUSTL(element_list(ielement)) )
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if( ielement == nelement_max ) then
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write(*,'(a,a)') ' Input symbol ',element_name
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write(*,'(a,i3,a)') ' Element symbol is not one of first ',nelement_max,' elements'
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write(*,*) '!!! element symbol not understood !!!'
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stop
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endif
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ielement = ielement + 1
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enddo
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element_number = ielement
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end function element_number
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function element_core(zval,zatom)
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implicit none
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double precision,intent(in) :: zval
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double precision,intent(in) :: zatom
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integer :: element_core
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!=====
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!
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! If zval /= zatom, this is certainly an effective core potential
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! and no core states should be frozen.
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if( ABS(zval - zatom) > 1d0-3 ) then
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element_core = 0
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else
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if( zval <= 4.00001d0 ) then ! up to Be
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element_core = 0
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else if( zval <= 12.00001d0 ) then ! up to Mg
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element_core = 1
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else if( zval <= 30.00001d0 ) then ! up to Ca
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element_core = 5
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else if( zval <= 48.00001d0 ) then ! up to Sr
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element_core = 9
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else
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write(*,*) '!!! not imlemented in element_core !!!'
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stop
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endif
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endif
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end function element_core
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function element_covalent_radius(zatom)
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! Return covalent radius of an atom
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implicit none
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include 'parameters.h'
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integer,intent(in) :: zatom
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double precision :: element_covalent_radius
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!
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! Data from Cambridge Structural Database
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! http://en.wikipedia.org/wiki/Covalent_radius
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!
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! Values are first given in picometer
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! They will be converted in bohr later on
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select case(zatom)
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case( 1)
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element_covalent_radius = 31.
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case( 2)
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element_covalent_radius = 28.
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case( 3)
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element_covalent_radius = 128.
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case( 4)
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element_covalent_radius = 96.
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case( 5)
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element_covalent_radius = 84.
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case( 6)
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element_covalent_radius = 73.
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case( 7)
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element_covalent_radius = 71.
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case( 8)
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element_covalent_radius = 66.
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case( 9)
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element_covalent_radius = 57.
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case(10) ! Ne.
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element_covalent_radius = 58.
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case(11)
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element_covalent_radius = 166.
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case(12)
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element_covalent_radius = 141.
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case(13)
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element_covalent_radius = 121.
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case(14)
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element_covalent_radius = 111.
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case(15)
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element_covalent_radius = 107.
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case(16)
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element_covalent_radius = 105.
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case(17)
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element_covalent_radius = 102.
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case(18) ! Ar.
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element_covalent_radius = 106.
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case(19)
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element_covalent_radius = 203.
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case(20)
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element_covalent_radius = 176.
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case(21)
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element_covalent_radius = 170.
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case(22)
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element_covalent_radius = 160.
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case(23)
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element_covalent_radius = 153.
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case(24)
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element_covalent_radius = 139.
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case(25)
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element_covalent_radius = 145.
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case(26)
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element_covalent_radius = 145.
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case(27)
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element_covalent_radius = 140.
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case(28)
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element_covalent_radius = 124.
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case(29)
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element_covalent_radius = 132.
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case(30)
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element_covalent_radius = 122.
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case(31)
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element_covalent_radius = 120.
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case(32)
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element_covalent_radius = 119.
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case(34)
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element_covalent_radius = 120.
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case(35)
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element_covalent_radius = 120.
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case(36) ! Kr.
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element_covalent_radius = 116.
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case default
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write(*,*) '!!! covalent radius not available !!!'
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stop
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end select
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! pm to bohr conversion
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element_covalent_radius = element_covalent_radius*pmtoau
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end function element_covalent_radius
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118
src/MCQC/read_basis.f90
Normal file
118
src/MCQC/read_basis.f90
Normal file
@ -0,0 +1,118 @@
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subroutine read_basis(nAt,rAt,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell)
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! Read basis set information
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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) :: nAt,nO
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double precision,intent(in) :: rAt(nAt,ncart)
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! Local variables
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integer :: nShAt,iAt,iShell
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integer :: i,j,k
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character :: shelltype
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! Output variables
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integer,intent(out) :: nShell,nBas
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double precision,intent(out) :: CenterShell(maxShell,ncart)
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integer,intent(out) :: TotAngMomShell(maxShell),KShell(maxShell)
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double precision,intent(out) :: DShell(maxShell,maxK),ExpShell(maxShell,maxK)
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integer,intent(out) :: nV
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!------------------------------------------------------------------------
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! Primary basis set information
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!------------------------------------------------------------------------
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! Open file with basis set specification
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open(unit=2,file='input/basis')
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! Read basis information
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write(*,'(A28)') 'Gaussian basis set'
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write(*,'(A28)') '------------------'
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nShell = 0
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do i=1,nAt
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read(2,*) iAt,nShAt
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write(*,'(A28,1X,I16)') 'Atom n. ',iAt
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write(*,'(A28,1X,I16)') 'number of shells ',nShAt
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write(*,'(A28)') '------------------'
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! Basis function centers
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do j=1,nShAt
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nShell = nShell + 1
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do k=1,ncart
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CenterShell(nShell,k) = rAt(iAt,k)
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enddo
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! Shell type and contraction degree
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read(2,*) shelltype,KShell(nShell)
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if(shelltype == "S") then
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TotAngMomShell(nShell) = 0
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write(*,'(A28,1X,I16)') 's-type shell with K = ',KShell(nShell)
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elseif(shelltype == "P") then
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TotAngMomShell(nShell) = 1
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write(*,'(A28,1X,I16)') 'p-type shell with K = ',KShell(nShell)
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elseif(shelltype == "D") then
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TotAngMomShell(nShell) = 2
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write(*,'(A28,1X,I16)') 'd-type shell with K = ',KShell(nShell)
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elseif(shelltype == "F") then
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TotAngMomShell(nShell) = 3
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||||
write(*,'(A28,1X,I16)') 'f-type shell with K = ',KShell(nShell)
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||||
elseif(shelltype == "G") then
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||||
TotAngMomShell(nShell) = 4
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||||
write(*,'(A28,1X,I16)') 'g-type shell with K = ',KShell(nShell)
|
||||
elseif(shelltype == "H") then
|
||||
TotAngMomShell(nShell) = 5
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write(*,'(A28,1X,I16)') 'h-type shell with K = ',KShell(nShell)
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||||
elseif(shelltype == "I") then
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||||
TotAngMomShell(nShell) = 6
|
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write(*,'(A28,1X,I16)') 'i-type shell with K = ',KShell(nShell)
|
||||
endif
|
||||
|
||||
! Read exponents and contraction coefficients
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||||
|
||||
write(*,'(A28,1X,A16,A16)') '','Exponents','Contraction'
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do k=1,Kshell(nShell)
|
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read(2,*) ExpShell(nShell,k),DShell(nShell,k)
|
||||
write(*,'(A28,1X,F16.10,F16.10)') '',ExpShell(nShell,k),DShell(nShell,k)
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||||
enddo
|
||||
enddo
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||||
write(*,'(A28)') '------------------'
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||||
enddo
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||||
|
||||
! Total number of shells
|
||||
|
||||
write(*,'(A28,1X,I16)') 'Number of shells',nShell
|
||||
write(*,'(A28)') '------------------'
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write(*,*)
|
||||
|
||||
! Close file with basis set specification
|
||||
|
||||
close(unit=2)
|
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|
||||
! Calculate number of basis functions
|
||||
|
||||
nBas = 0
|
||||
do iShell=1,nShell
|
||||
nBas = nBas + (TotAngMomShell(iShell)*TotAngMomShell(iShell) + 3*TotAngMomShell(iShell) + 2)/2
|
||||
enddo
|
||||
|
||||
write(*,'(A28)') '------------------'
|
||||
write(*,'(A28,1X,I16)') 'Number of basis functions',NBas
|
||||
write(*,'(A28)') '------------------'
|
||||
write(*,*)
|
||||
|
||||
! Number of virtual orbitals
|
||||
|
||||
nV = nBas - nO
|
||||
|
||||
end subroutine read_basis
|
68
src/MCQC/read_geometry.f90
Normal file
68
src/MCQC/read_geometry.f90
Normal file
@ -0,0 +1,68 @@
|
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subroutine read_geometry(nAt,ZNuc,rA,ENuc)
|
||||
|
||||
! Read molecular geometry
|
||||
|
||||
implicit none
|
||||
|
||||
include 'parameters.h'
|
||||
|
||||
! Ouput variables
|
||||
|
||||
integer,intent(in) :: nAt
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,j
|
||||
double precision :: RAB
|
||||
character(len=2) :: El
|
||||
integer,external :: element_number
|
||||
|
||||
! Ouput variables
|
||||
|
||||
double precision,intent(out) :: ZNuc(NAt),rA(nAt,ncart),ENuc
|
||||
|
||||
! Open file with geometry specification
|
||||
|
||||
open(unit=1,file='input/molecule')
|
||||
|
||||
! Read geometry
|
||||
|
||||
read(1,*)
|
||||
read(1,*)
|
||||
read(1,*)
|
||||
|
||||
do i=1,nAt
|
||||
read(1,*) El,rA(i,1),rA(i,2),rA(i,3)
|
||||
ZNuc(i) = element_number(El)
|
||||
enddo
|
||||
|
||||
! Compute nuclear repulsion energy
|
||||
|
||||
ENuc = 0
|
||||
|
||||
do i=1,nAt-1
|
||||
do j=i+1,nAt
|
||||
RAB = (rA(i,1)-rA(j,1))**2 + (rA(i,2)-rA(j,2))**2 + (rA(i,3)-rA(j,3))**2
|
||||
ENuc = ENuc + ZNuc(i)*ZNuc(j)/sqrt(RAB)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Close file with geometry specification
|
||||
close(unit=1)
|
||||
|
||||
! Print geometry
|
||||
write(*,'(A28)') '------------------'
|
||||
write(*,'(A28)') 'Molecular geometry'
|
||||
write(*,'(A28)') '------------------'
|
||||
do i=1,NAt
|
||||
write(*,'(A28,1X,I16)') 'Atom n. ',i
|
||||
write(*,'(A28,1X,F16.10)') 'Z = ',ZNuc(i)
|
||||
write(*,'(A28,1X,F16.10,F16.10,F16.10)') 'Atom coordinates:',(rA(i,j),j=1,ncart)
|
||||
enddo
|
||||
write(*,*)
|
||||
write(*,'(A28)') '------------------'
|
||||
write(*,'(A28,1X,F16.10)') 'Nuclear repulsion energy = ',ENuc
|
||||
write(*,'(A28)') '------------------'
|
||||
write(*,*)
|
||||
|
||||
end subroutine read_geometry
|
39
src/MCQC/read_molecule.f90
Normal file
39
src/MCQC/read_molecule.f90
Normal file
@ -0,0 +1,39 @@
|
||||
subroutine read_molecule(nAt,nEl,nO,nCore,nRyd)
|
||||
|
||||
! Read number of atoms nAt and number of electrons nEl
|
||||
|
||||
implicit none
|
||||
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(out) :: nAt,nEl,nO,nCore,nRyd
|
||||
|
||||
! Open file with geometry specification
|
||||
|
||||
open(unit=1,file='input/molecule')
|
||||
|
||||
! Read number of atoms and number of electrons
|
||||
|
||||
read(1,*)
|
||||
read(1,*) nAt,nEl,nCore,nRyd
|
||||
|
||||
nO = nEl/2
|
||||
|
||||
! Print results
|
||||
|
||||
write(*,'(A28)') '----------------------'
|
||||
write(*,'(A28,1X,I16)') 'Number of atoms',nAt
|
||||
write(*,'(A28)') '----------------------'
|
||||
write(*,*)
|
||||
write(*,'(A28)') '----------------------'
|
||||
write(*,'(A28,1X,I16)') 'Number of electrons',nEl
|
||||
write(*,'(A28)') '----------------------'
|
||||
write(*,*)
|
||||
|
||||
! Close file with geometry specification
|
||||
|
||||
close(unit=1)
|
||||
|
||||
end subroutine read_molecule
|
Loading…
Reference in New Issue
Block a user