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quack
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Fixing IntPak

This commit is contained in:
Pierre-Francois Loos 2019-03-13 11:34:51 +01:00
parent f4329480ba
commit a3b5d63ca2
18 changed files with 58 additions and 850 deletions
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4
include/parameters.h
View File

@ -1,4 +1,7 @@
integer,parameter :: ncart = 3
integer,parameter :: nspin = 2
integer,parameter :: nsp = 3
integer,parameter :: maxEns = 10
integer,parameter :: maxShell = 50
integer,parameter :: n1eInt = 3
integer,parameter :: n2eInt = 4
@ -6,6 +9,7 @@
integer,parameter :: n4eInt = 3
integer,parameter :: maxK = 20
double precision,parameter :: threshold = 1d-15
double precision,parameter :: pi = acos(-1d0)
double precision,parameter :: HaToeV = 27.21138602d0
double precision,parameter :: pmtoau = 0.0188973d0

2
input/int
View File

@ -2,6 +2,8 @@
F
# Chemist notation for two-electron integral?
T
# Exposant of the Slater geminal
1.0
# One-electron integrals: Ov Kin Nuc
T T T
# Two-electron integrals: ERI F12 Yuk Erf

6
input/molecule
View File

@ -1,4 +1,4 @@
# nAt nEl nCore nRyd
1 2 0 0
# nAt nEl nEla nElb
1 2 1 1
# Znuc x y z
2.0 0.0 0.0 0.0
He 0.0 0.0 0.0

28
src/IntPak/CalcNBasis.f90
View File

@ -1,28 +0,0 @@
subroutine CalcNBasis(nShell,atot,NBasis)
implicit none
! Input variables
integer,intent(in) :: nShell
integer,intent(in) :: atot(nShell)
! Local variables
integer :: iShell
! Output variables
integer,intent(out) :: NBasis
NBasis = 0
do iShell=1,nShell
NBasis = NBasis + (atot(iShell)*atot(iShell) + 3*atot(iShell) + 2)/2
enddo
write(*,'(A28)') '------------------'
write(*,'(A28,1X,I16)') 'Number of basis functions',NBasis
write(*,'(A28)') '------------------'
write(*,*)
end subroutine CalcNBasis

35
src/IntPak/IntPak.f90
View File

@ -18,11 +18,13 @@ program IntPak
logical :: do3eInt(n3eInt)
logical :: do4eInt(n4eInt)
integer :: NAtoms,NBasis,iType
integer :: nNuc,nBas,iType
integer :: nEl,nO,nV
double precision :: ExpS
double precision :: ENuc
integer :: KG
double precision,allocatable :: DG(:),ExpG(:)
double precision,allocatable :: ZNuc(:),XYZAtoms(:,:)
double precision,allocatable :: ZNuc(:),rNuc(:,:)
integer :: nShell
integer,allocatable :: TotAngMomShell(:),KShell(:)
@ -52,7 +54,7 @@ program IntPak
! Read options for integral calculations
call read_options(debug,chemist_notation,doOv,doKin,doNuc,doERI,doF12,doYuk,doErf,do3eInt,do4eInt)
call read_options(debug,chemist_notation,ExpS,doOv,doKin,doNuc,doERI,doF12,doYuk,doErf,do3eInt,do4eInt)
! Which integrals do you want?
@ -61,26 +63,29 @@ program IntPak
! Read input information
!------------------------------------------------------------------------
call ReadNAtoms(NAtoms)
! Read number of atoms, number of electrons of the system
! nO = number of occupied orbitals
! nV = number of virtual orbitals (see below)
! nBas = number of basis functions (see below)
! = nO + nV
allocate(ZNuc(1:NAtoms),XYZAtoms(1:NAtoms,1:3))
call read_molecule(nNuc,nEl,nO)
call ReadGeometry(NAtoms,ZNuc,XYZAtoms)
allocate(ZNuc(1:nNuc),rNuc(1:nNuc,1:3))
! Read geometry
call read_geometry(nNuc,ZNuc,rNuc,ENuc)
allocate(CenterShell(1:maxShell,1:3),TotAngMomShell(1:maxShell),KShell(1:maxShell), &
DShell(1:maxShell,1:maxK),ExpShell(1:maxShell,1:maxK))
call ReadBasis(NAtoms,XYZAtoms,nShell,CenterShell, &
TotAngMomShell,KShell,DShell,ExpShell)
call CalcNBasis(nShell,TotAngMomShell,NBasis)
call ReadGeminal(ExpS)
call read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell)
!------------------------------------------------------------------------
! Memory allocation
!------------------------------------------------------------------------
allocate(S(1:NBasis,1:NBasis))
allocate(S(1:nBas,1:nBas))
!------------------------------------------------------------------------
! Compute one-electron overlap integrals
@ -90,7 +95,7 @@ program IntPak
iType = 1
call cpu_time(start_1eInt(iType))
call ComputeOv(debug,NBasis,nShell, &
call ComputeOv(debug,nBas,nShell, &
CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
np1eInt(iType),nSigp1eInt(iType),nc1eInt(iType),nSigc1eInt(iType),S)
call cpu_time(end_1eInt(iType))
@ -148,7 +153,7 @@ program IntPak
call cpu_time(start_1eInt(iType))
call ComputeNuc(debug,nShell, &
CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
NAtoms,ZNuc,XYZAtoms, &
nNuc,ZNuc,rNuc, &
np1eInt(iType),nSigp1eInt(iType),nc1eInt(iType),nSigc1eInt(iType))
call cpu_time(end_1eInt(iType))

176
src/IntPak/ReadBasis.f90
View File

@ -1,176 +0,0 @@
subroutine ReadBasis(NAtoms,XYZAtoms,nShell,CenterShell, &
TotAngMomShell,KShell,DShell,ExpShell)
! Read basis set information
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: NAtoms
double precision,intent(in) :: XYZAtoms(NAtoms,3)
! Local variables
integer :: nShAt,iAt
integer :: i,j,k
character :: shelltype
! Output variables
integer,intent(out) :: nShell
double precision,intent(out) :: CenterShell(maxShell,3)
integer,intent(out) :: TotAngMomShell(maxShell),KShell(maxShell)
double precision,intent(out) :: DShell(maxShell,maxK),ExpShell(maxShell,maxK)
!------------------------------------------------------------------------
! Primary basis set information
!------------------------------------------------------------------------
! Open file with basis set specification
open(unit=2,file='input/basis')
! Read basis information
write(*,'(A28)') 'Gaussian basis set'
write(*,'(A28)') '------------------'
nShell = 0
do i=1,NAtoms
read(2,*) iAt,nShAt
write(*,'(A28,1X,I16)') 'Atom n. ',iAt
write(*,'(A28,1X,I16)') 'number of shells ',nShAt
write(*,'(A28)') '------------------'
! Basis function centers
do j=1,nShAt
nShell = nShell + 1
do k=1,3
CenterShell(nShell,k) = XYZAtoms(iAt,k)
enddo
! Shell type and contraction degree
read(2,*) shelltype,KShell(nShell)
if(shelltype == "S") then
TotAngMomShell(nShell) = 0
write(*,'(A28,1X,I16)') 's-type shell with K = ',KShell(nShell)
elseif(shelltype == "P") then
TotAngMomShell(nShell) = 1
write(*,'(A28,1X,I16)') 'p-type shell with K = ',KShell(nShell)
elseif(shelltype == "D") then
TotAngMomShell(nShell) = 2
write(*,'(A28,1X,I16)') 'd-type shell with K = ',KShell(nShell)
elseif(shelltype == "F") then
TotAngMomShell(nShell) = 3
write(*,'(A28,1X,I16)') 'f-type shell with K = ',KShell(nShell)
elseif(shelltype == "G") then
TotAngMomShell(nShell) = 4
write(*,'(A28,1X,I16)') 'g-type shell with K = ',KShell(nShell)
elseif(shelltype == "H") then
TotAngMomShell(nShell) = 5
write(*,'(A28,1X,I16)') 'h-type shell with K = ',KShell(nShell)
elseif(shelltype == "I") then
TotAngMomShell(nShell) = 6
write(*,'(A28,1X,I16)') 'i-type shell with K = ',KShell(nShell)
endif
! Read exponents and contraction coefficients
write(*,'(A28,1X,A16,A16)') '','Exponents','Contraction'
do k=1,Kshell(nShell)
read(2,*) ExpShell(nShell,k),DShell(nShell,k)
write(*,'(A28,1X,F16.10,F16.10)') '',ExpShell(nShell,k),DShell(nShell,k)
enddo
enddo
write(*,'(A28)') '------------------'
enddo
! Total number of shells
write(*,'(A28,1X,I16)') 'Number of shells in OBS',nShell
write(*,'(A28)') '------------------'
write(*,*)
! Close file with basis set specification
close(unit=2)
!------------------------------------------------------------------------
! Auxiliary basis set information
!------------------------------------------------------------------------
! Open file with auxilairy basis specification
open(unit=3,file='input/auxbasis')
! Read basis information
write(*,'(A28)') 'Auxiliary basis set'
write(*,'(A28)') '-------------------'
do i=1,NAtoms
read(3,*) iAt,nShAt
write(*,'(A28,1X,I16)') 'Atom n. ',iAt
write(*,'(A28,1X,I16)') 'number of shells ',nShAt
write(*,'(A28)') '------------------'
! Basis function centers
do j=1,nShAt
nShell = nShell + 1
do k=1,3
CenterShell(nShell,k) = XYZAtoms(iAt,k)
enddo
! Shell type and contraction degree
read(3,*) shelltype,KShell(nShell)
if(shelltype == "S") then
TotAngMomShell(nShell) = 0
write(*,'(A28,1X,I16)') 's-type shell with K = ',KShell(nShell)
elseif(shelltype == "P") then
TotAngMomShell(nShell) = 1
write(*,'(A28,1X,I16)') 'p-type shell with K = ',KShell(nShell)
elseif(shelltype == "D") then
TotAngMomShell(nShell) = 2
write(*,'(A28,1X,I16)') 'd-type shell with K = ',KShell(nShell)
elseif(shelltype == "F") then
TotAngMomShell(nShell) = 3
write(*,'(A28,1X,I16)') 'f-type shell with K = ',KShell(nShell)
elseif(shelltype == "G") then
TotAngMomShell(nShell) = 4
write(*,'(A28,1X,I16)') 'g-type shell with K = ',KShell(nShell)
elseif(shelltype == "H") then
TotAngMomShell(nShell) = 5
write(*,'(A28,1X,I16)') 'h-type shell with K = ',KShell(nShell)
elseif(shelltype == "I") then
TotAngMomShell(nShell) = 6
write(*,'(A28,1X,I16)') 'i-type shell with K = ',KShell(nShell)
endif
! Read exponents and contraction coefficients
write(*,'(A28,1X,A16,A16)') '','Exponents','Contraction'
do k=1,Kshell(nShell)
read(3,*) ExpShell(nShell,k),DShell(nShell,k)
write(*,'(A28,1X,F16.10,F16.10)') '',ExpShell(nShell,k),DShell(nShell,k)
enddo
enddo
write(*,'(A28)') '------------------'
enddo
! Total number of shells
write(*,'(A28,1X,I16)') 'Number of shells in ABS',nShell
write(*,'(A28)') '------------------'
write(*,*)
! Close file with basis set specification
close(unit=3)
end subroutine ReadBasis

20
src/IntPak/ReadNAtoms.f90
View File

@ -1,20 +0,0 @@
subroutine ReadNAtoms(NAtoms)
! Read number of atoms
implicit none
! Input variables
integer,intent(out) :: NAtoms
! Open file with geometry specification
open(unit=1,file='input/molecule')
! Read number of atoms
read(1,*)
read(1,*) NAtoms
! Close file with geometry specification
close(unit=1)
end subroutine ReadNAtoms

14
src/MCQC/MCQC.f90
View File

@ -65,13 +65,13 @@ program MCQC
! Hello World
write(*,*)
write(*,*) '********************************'
write(*,*) '* Quack *'
write(*,*) '* __ __ __ *'
write(*,*) '* <(o )___ <(o )___ <(o )___ *'
write(*,*) '* ( ._> / ( ._> / ( ._> / *'
write(*,*) '*|----------------------------|*'
write(*,*) '********************************'
write(*,*) '******************************************************************************************'
write(*,*) '* Quack Quack Quack *'
write(*,*) '* __ __ __ __ __ __ __ __ __ *'
write(*,*) '* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *'
write(*,*) '* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *'
write(*,*) '*|--------------------------------------------------------------------------------------|*'
write(*,*) '******************************************************************************************'
write(*,*)
! Which calculations do you want to do?

29
src/MCQC/NormCoeff.f90
View File

@ -1,29 +0,0 @@
function NormCoeff(alpha,a)
implicit none
! Input variables
double precision,intent(in) :: alpha
integer,intent(in) :: a(3)
! local variable
double precision :: pi,dfa(3),dfac
integer :: atot
! Output variable
double precision NormCoeff
pi = 4d0*atan(1d0)
atot = a(1) + a(2) + a(3)
dfa(1) = dfac(2*a(1))/(2d0**a(1)*dfac(a(1)))
dfa(2) = dfac(2*a(2))/(2d0**a(2)*dfac(a(2)))
dfa(3) = dfac(2*a(3))/(2d0**a(3)*dfac(a(3)))
NormCoeff = (2d0*alpha/pi)**(3d0/2d0)*(4d0*alpha)**atot
NormCoeff = NormCoeff/(dfa(1)*dfa(2)*dfa(3))
NormCoeff = sqrt(NormCoeff)
end function NormCoeff

1
src/MCQC/qsGW_PT.f90
View File

@ -16,7 +16,6 @@ subroutine qsGW_PT(nBas,nC,nO,nV,nR,nS,e0,SigCm)
integer :: x,y,z,t
double precision :: eps
double precision,allocatable :: e1(:),e2(:),e3(:),e4(:)
double precision,parameter :: threshold = 1d-15
! Allocation

176
src/MCQC/read_auxiliary_basis.f90
View File

@ -1,176 +0,0 @@
subroutine read_auxiliary_basis(NAtoms,XYZAtoms,nShell,CenterShell, &
TotAngMomShell,KShell,DShell,ExpShell)
! Read auxiliary basis set information
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: NAtoms
double precision,intent(in) :: XYZAtoms(NAtoms,3)
! Local variables
integer :: nShAt,iAt
integer :: i,j,k
character :: shelltype
! Output variables
integer,intent(out) :: nShell
double precision,intent(out) :: CenterShell(maxShell,3)
integer,intent(out) :: TotAngMomShell(maxShell),KShell(maxShell)
double precision,intent(out) :: DShell(maxShell,maxK),ExpShell(maxShell,maxK)
!------------------------------------------------------------------------
! Primary basis set information
!------------------------------------------------------------------------
! Open file with basis set specification
open(unit=2,file='input/basis')
! Read basis information
write(*,'(A28)') 'Gaussian basis set'
write(*,'(A28)') '------------------'
nShell = 0
do i=1,NAtoms
read(2,*) iAt,nShAt
write(*,'(A28,1X,I16)') 'Atom n. ',iAt
write(*,'(A28,1X,I16)') 'number of shells ',nShAt
write(*,'(A28)') '------------------'
! Basis function centers
do j=1,nShAt
nShell = nShell + 1
do k=1,3
CenterShell(nShell,k) = XYZAtoms(iAt,k)
enddo
! Shell type and contraction degree
read(2,*) shelltype,KShell(nShell)
if(shelltype == "S") then
TotAngMomShell(nShell) = 0
write(*,'(A28,1X,I16)') 's-type shell with K = ',KShell(nShell)
elseif(shelltype == "P") then
TotAngMomShell(nShell) = 1
write(*,'(A28,1X,I16)') 'p-type shell with K = ',KShell(nShell)
elseif(shelltype == "D") then
TotAngMomShell(nShell) = 2
write(*,'(A28,1X,I16)') 'd-type shell with K = ',KShell(nShell)
elseif(shelltype == "F") then
TotAngMomShell(nShell) = 3
write(*,'(A28,1X,I16)') 'f-type shell with K = ',KShell(nShell)
elseif(shelltype == "G") then
TotAngMomShell(nShell) = 4
write(*,'(A28,1X,I16)') 'g-type shell with K = ',KShell(nShell)
elseif(shelltype == "H") then
TotAngMomShell(nShell) = 5
write(*,'(A28,1X,I16)') 'h-type shell with K = ',KShell(nShell)
elseif(shelltype == "I") then
TotAngMomShell(nShell) = 6
write(*,'(A28,1X,I16)') 'i-type shell with K = ',KShell(nShell)
endif
! Read exponents and contraction coefficients
write(*,'(A28,1X,A16,A16)') '','Exponents','Contraction'
do k=1,Kshell(nShell)
read(2,*) ExpShell(nShell,k),DShell(nShell,k)
write(*,'(A28,1X,F16.10,F16.10)') '',ExpShell(nShell,k),DShell(nShell,k)
enddo
enddo
write(*,'(A28)') '------------------'
enddo
! Total number of shells
write(*,'(A28,1X,I16)') 'Number of shells in OBS',nShell
write(*,'(A28)') '------------------'
write(*,*)
! Close file with basis set specification
close(unit=2)
!------------------------------------------------------------------------
! Auxiliary basis set information
!------------------------------------------------------------------------
! Open file with auxilairy basis specification
open(unit=3,file='input/auxbasis')
! Read basis information
write(*,'(A28)') 'Auxiliary basis set'
write(*,'(A28)') '-------------------'
do i=1,NAtoms
read(3,*) iAt,nShAt
write(*,'(A28,1X,I16)') 'Atom n. ',iAt
write(*,'(A28,1X,I16)') 'number of shells ',nShAt
write(*,'(A28)') '------------------'
! Basis function centers
do j=1,nShAt
nShell = nShell + 1
do k=1,3
CenterShell(nShell,k) = XYZAtoms(iAt,k)
enddo
! Shell type and contraction degree
read(3,*) shelltype,KShell(nShell)
if(shelltype == "S") then
TotAngMomShell(nShell) = 0
write(*,'(A28,1X,I16)') 's-type shell with K = ',KShell(nShell)
elseif(shelltype == "P") then
TotAngMomShell(nShell) = 1
write(*,'(A28,1X,I16)') 'p-type shell with K = ',KShell(nShell)
elseif(shelltype == "D") then
TotAngMomShell(nShell) = 2
write(*,'(A28,1X,I16)') 'd-type shell with K = ',KShell(nShell)
elseif(shelltype == "F") then
TotAngMomShell(nShell) = 3
write(*,'(A28,1X,I16)') 'f-type shell with K = ',KShell(nShell)
elseif(shelltype == "G") then
TotAngMomShell(nShell) = 4
write(*,'(A28,1X,I16)') 'g-type shell with K = ',KShell(nShell)
elseif(shelltype == "H") then
TotAngMomShell(nShell) = 5
write(*,'(A28,1X,I16)') 'h-type shell with K = ',KShell(nShell)
elseif(shelltype == "I") then
TotAngMomShell(nShell) = 6
write(*,'(A28,1X,I16)') 'i-type shell with K = ',KShell(nShell)
endif
! Read exponents and contraction coefficients
write(*,'(A28,1X,A16,A16)') '','Exponents','Contraction'
do k=1,Kshell(nShell)
read(3,*) ExpShell(nShell,k),DShell(nShell,k)
write(*,'(A28,1X,F16.10,F16.10)') '',ExpShell(nShell,k),DShell(nShell,k)
enddo
enddo
write(*,'(A28)') '------------------'
enddo
! Total number of shells
write(*,'(A28,1X,I16)') 'Number of shells in ABS',nShell
write(*,'(A28)') '------------------'
write(*,*)
! Close file with basis set specification
close(unit=3)
end subroutine read_auxiliary_basis

128
src/MCQC/read_basis.f90
View File

@ -1,128 +0,0 @@
subroutine read_basis(nAt,rAt,nBas,nC,nO,nV,nR,nS, &
nShell,atot,CenterShell,TotAngMomShell,KShell,DShell,ExpShell)
! Read basis set information
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nAt,nC,nO,nR,atot(maxShell)
double precision,intent(in) :: rAt(nAt,3)
! Local variables
integer :: nShAt,iAt,iShell
integer :: i,j,k
character :: shelltype
! Output variables
integer,intent(out) :: nShell,nBas,nV,nS
double precision,intent(out) :: CenterShell(maxShell,3)
integer,intent(out) :: TotAngMomShell(maxShell),KShell(maxShell)
double precision,intent(out) :: DShell(maxShell,maxK),ExpShell(maxShell,maxK)
!------------------------------------------------------------------------
! Primary basis set information
!------------------------------------------------------------------------
! Open file with basis set specification
open(unit=2,file='input/basis')
! Read basis information
write(*,'(A28)') 'Gaussian basis set'
write(*,'(A28)') '------------------'
nShell = 0
do i=1,nAt
read(2,*) iAt,nShAt
write(*,'(A28,1X,I16)') 'Atom n. ',iAt
write(*,'(A28,1X,I16)') 'number of shells ',nShAt
write(*,'(A28)') '------------------'
! Basis function centers
do j=1,nShAt
nShell = nShell + 1
do k=1,3
CenterShell(nShell,k) = rAt(iAt,k)
enddo
! Shell type and contraction degree
read(2,*) shelltype,KShell(nShell)
if(shelltype == "S") then
TotAngMomShell(nShell) = 0
write(*,'(A28,1X,I16)') 's-type shell with K = ',KShell(nShell)
elseif(shelltype == "P") then
TotAngMomShell(nShell) = 1
write(*,'(A28,1X,I16)') 'p-type shell with K = ',KShell(nShell)
elseif(shelltype == "D") then
TotAngMomShell(nShell) = 2
write(*,'(A28,1X,I16)') 'd-type shell with K = ',KShell(nShell)
elseif(shelltype == "F") then
TotAngMomShell(nShell) = 3
write(*,'(A28,1X,I16)') 'f-type shell with K = ',KShell(nShell)
elseif(shelltype == "G") then
TotAngMomShell(nShell) = 4
write(*,'(A28,1X,I16)') 'g-type shell with K = ',KShell(nShell)
elseif(shelltype == "H") then
TotAngMomShell(nShell) = 5
write(*,'(A28,1X,I16)') 'h-type shell with K = ',KShell(nShell)
elseif(shelltype == "I") then
TotAngMomShell(nShell) = 6
write(*,'(A28,1X,I16)') 'i-type shell with K = ',KShell(nShell)
endif
! Read exponents and contraction coefficients
write(*,'(A28,1X,A16,A16)') '','Exponents','Contraction'
do k=1,Kshell(nShell)
read(2,*) ExpShell(nShell,k),DShell(nShell,k)
write(*,'(A28,1X,F16.10,F16.10)') '',ExpShell(nShell,k),DShell(nShell,k)
enddo
enddo
write(*,'(A28)') '------------------'
enddo
! Total number of shells
write(*,'(A28,1X,I16)') 'Number of shells in OBS',nShell
write(*,'(A28)') '------------------'
write(*,*)
! Close file with basis set specification
close(unit=2)
! Calculate number of basis functions
nBas = 0
do iShell=1,nShell
nBas = nBas + (atot(iShell)*atot(iShell) + 3*atot(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
if(nR > nV) then
write(*,*) 'Number of Rydberg orbitals greater than number of virtual orbitals!'
stop
endif
! Number of single excitation
nS = (nO - nC)*(nV - nR)
end subroutine read_basis

58
src/MCQC/read_geometry.f90
View File

@ -1,58 +0,0 @@
subroutine read_geometry(nAt,ZNuc,rA,ENuc)
! Read molecular geometry
implicit none
! Ouput variables
integer,intent(in) :: nAt
! Local variables
integer :: i,j
double precision :: RAB
! Ouput variables
double precision,intent(out) :: ZNuc(NAt),rA(nAt,3),ENuc
! Open file with geometry specification
open(unit=1,file='input/molecule')
! Read number of atoms
read(1,*)
read(1,*)
read(1,*)
do i=1,nAt
read(1,*) ZNuc(i),rA(i,1),rA(i,2),rA(i,3)
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=1,3)
enddo
write(*,*)
write(*,'(A28)') '------------------'
write(*,'(A28,1X,F16.10)') 'Nuclear repulsion energy = ',ENuc
write(*,'(A28)') '------------------'
write(*,*)
end subroutine read_geometry

36
src/MCQC/read_integrals.f90
View File

@ -13,7 +13,6 @@ subroutine read_integrals(nBas,S,T,V,Hc,G)
logical :: debug
integer :: mu,nu,la,si
double precision :: Ov,Kin,Nuc,ERI
double precision :: scale
! Output variables
@ -23,8 +22,6 @@ subroutine read_integrals(nBas,S,T,V,Hc,G)
debug = .false.
scale = 1d0
open(unit=8 ,file='int/Ov.dat')
open(unit=9 ,file='int/Kin.dat')
open(unit=10,file='int/Nuc.dat')
@ -44,7 +41,7 @@ subroutine read_integrals(nBas,S,T,V,Hc,G)
T = 0d0
do
read(9,*,end=9) mu,nu,Kin
T(mu,nu) = Kin/scale**2
T(mu,nu) = Kin
enddo
9 close(unit=9)
@ -65,25 +62,22 @@ subroutine read_integrals(nBas,S,T,V,Hc,G)
G = 0d0
do
read(11,*,end=11) mu,la,nu,si,ERI
! read(11,*,end=11) ERI,mu,nu,la,si
ERI = ERI/scale
! <12|34>
read(11,*,end=11) mu,nu,la,si,ERI
! (12|34)
G(mu,nu,la,si) = ERI
! <32|14>
G(la,nu,mu,si) = ERI
! <14|32>
G(mu,si,la,nu) = ERI
! <34|12>
G(la,si,mu,nu) = ERI
! <41|23>
G(si,mu,nu,la) = ERI
! <23|41>
G(nu,la,si,mu) = ERI
! <21|43>
! (21|34)
G(nu,mu,la,si) = ERI
! (12|43)
G(mu,nu,si,la) = ERI
! (21|43)
G(nu,mu,si,la) = ERI
! <43|21>
! (34|12)
G(la,si,mu,nu) = ERI
! (43|12)
G(si,la,mu,nu) = ERI
! (34|21)
G(la,si,nu,mu) = ERI
! (43|21)
G(si,la,nu,mu) = ERI
enddo
11 close(unit=11)

67
src/MCQC/read_molecule.f90
View File

@ -1,67 +0,0 @@
subroutine read_molecule(nAt,nEl,nC,nO,nR)
! Read number of atoms nAt,
! number of electrons nEl,
! number of core electrons nC,
! number of Rydberg orbitals nR
implicit none
! Input variables
integer,intent(out) :: nAt,nEl,nC,nO,nR
! 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,nC,nR
! Number of occupied orbitals
if(mod(nEl,2) /= 0) then
write(*,*) 'closed-shell system required!'
! stop
endif
nO = nEl/2
! Number of core orbitals
if(mod(nC,2) /= 0) then
write(*,*) 'Number of core electrons not even!'
stop
endif
nC = nC/2
if(nC > nO) then
write(*,*) 'Number of core electrons greater than number of electrons!'
stop
endif
! 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(*,*)
write(*,'(A28)') '----------------------'
write(*,'(A28,1X,I16)') 'Number of core electrons',2*nC
write(*,'(A28)') '----------------------'
write(*,*)
write(*,*)
write(*,'(A28)') '----------------------'
write(*,'(A28,1X,I16)') 'Number of Rydberg orbitals',nR
write(*,'(A28)') '----------------------'
write(*,*)
! Close file with geometry specification
close(unit=1)
end subroutine read_molecule

12
src/xcDFT/eDFT.f90
View File

@ -4,10 +4,10 @@ program eDFT
include 'parameters.h'
integer :: nAt,nBas,nEl(nspin),nO(nspin),nV(nspin)
integer :: nNuc,nBas,nEl(nspin),nO(nspin),nV(nspin)
double precision :: ENuc,EKS
double precision,allocatable :: ZNuc(:),rAt(:,:)
double precision,allocatable :: ZNuc(:),rNuc(:,:)
integer :: nShell
integer,allocatable :: TotAngMomShell(:)
@ -55,12 +55,12 @@ program eDFT
! nBas = number of basis functions (see below)
! = nO + nV
call read_molecule(nAt,nEl,nO)
allocate(ZNuc(nAt),rAt(nAt,ncart))
call read_molecule(nNuc,nEl,nO)
allocate(ZNuc(nNuc),rNuc(nNuc,ncart))
! Read geometry
call read_geometry(nAt,ZNuc,rAt,ENuc)
call read_geometry(nNuc,ZNuc,rNuc,ENuc)
allocate(CenterShell(maxShell,ncart),TotAngMomShell(maxShell),KShell(maxShell), &
DShell(maxShell,maxK),ExpShell(maxShell,maxK))
@ -69,7 +69,7 @@ program eDFT
! Read basis set information
!------------------------------------------------------------------------
call read_basis(nAt,rAt,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell)
call read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell)
!------------------------------------------------------------------------
! Read one- and two-electron integrals

114
src/xcDFT/read_integrals.f90
View File

@ -1,114 +0,0 @@
subroutine read_integrals(nBas,S,T,V,Hc,G)
! Read one- and two-electron integrals from files
implicit none
! Input variables
integer,intent(in) :: nBas
! Local variables
logical :: debug
integer :: mu,nu,la,si
double precision :: Ov,Kin,Nuc,ERI
! Output variables
double precision,intent(out) :: S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas),G(nBas,nBas,nBas,nBas)
! Open file with integrals
debug = .false.
open(unit=8 ,file='int/Ov.dat')
open(unit=9 ,file='int/Kin.dat')
open(unit=10,file='int/Nuc.dat')
open(unit=11,file='int/ERI.dat')
! Read overlap integrals
S = 0d0
do
read(8,*,end=8) mu,nu,Ov
S(mu,nu) = Ov
enddo
8 close(unit=8)
! Read kinetic integrals
T = 0d0
do
read(9,*,end=9) mu,nu,Kin
T(mu,nu) = Kin
enddo
9 close(unit=9)
! Read nuclear integrals
V = 0d0
do
read(10,*,end=10) mu,nu,Nuc
V(mu,nu) = Nuc
enddo
10 close(unit=10)
! Define core Hamiltonian
Hc = T + V
! Read nuclear integrals
G = 0d0
do
read(11,*,end=11) mu,nu,la,si,ERI
! (12|34)
G(mu,nu,la,si) = ERI
! (21|34)
G(nu,mu,la,si) = ERI
! (12|43)
G(mu,nu,si,la) = ERI
! (21|43)
G(nu,mu,si,la) = ERI
! (34|12)
G(la,si,mu,nu) = ERI
! (43|12)
G(si,la,mu,nu) = ERI
! (34|21)
G(la,si,nu,mu) = ERI
! (43|21)
G(si,la,nu,mu) = ERI
enddo
11 close(unit=11)
! Print results
if(debug) then
write(*,'(A28)') '----------------------'
write(*,'(A28)') 'Overlap integrals'
write(*,'(A28)') '----------------------'
call matout(nBas,nBas,S)
write(*,*)
write(*,'(A28)') '----------------------'
write(*,'(A28)') 'Kinetic integrals'
write(*,'(A28)') '----------------------'
call matout(nBas,nBas,T)
write(*,*)
write(*,'(A28)') '----------------------'
write(*,'(A28)') 'Nuclear integrals'
write(*,'(A28)') '----------------------'
call matout(nBas,nBas,V)
write(*,*)
write(*,'(A28)') '----------------------'
write(*,'(A28)') 'Electron repulsion integrals'
write(*,'(A28)') '----------------------'
do la=1,nBas
do si=1,nBas
call matout(nBas,nBas,G(1,1,la,si))
enddo
enddo
write(*,*)
endif
end subroutine read_integrals

2
src/xcDFT/read_options.f90
View File

@ -31,7 +31,7 @@ subroutine read_options(x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,maxSCF,thresh,DI
! Open file with method specification
open(unit=1,file='input/options')
open(unit=1,file='input/dft')
! Default values