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Merge pull request #90 from efposadac/CI
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Implementation of SCI method
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@fsmoncadaa
fsmoncadaa authored Sep 3, 2024
2 parents fcceb13 + 3fdbe52 commit f31d392
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Showing 11 changed files with 1,571 additions and 219 deletions.
3 changes: 2 additions & 1 deletion src/CI/CIInitial.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -413,6 +413,7 @@ function CIInitial_calculateEnergyOne( n, thisA, thisB ) result (auxCIenergy)

end function CIInitial_calculateEnergyOne


function CIInitial_calculateEnergyTwo( n, thisA, thisB ) result (auxCIenergy)
implicit none
integer(8) :: thisA(:), thisB(:)
Expand Down Expand Up @@ -521,7 +522,7 @@ function CIInitial_calculateEnergyTwo( n, thisA, thisB ) result (auxCIenergy)

auxCIenergy = auxCIenergy + &
CIcore_instance%fourCenterIntegrals(i,j)%values(auxIndex, 1)

end if
end do
end do
Expand Down
83 changes: 48 additions & 35 deletions src/CI/CIJadamilu.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -33,7 +33,7 @@ subroutine CIJadamilu_buildCouplingMatrix()
integer(8), allocatable :: indexConfB(:)
integer(1), allocatable :: couplingOrder(:)

numberOfSpecies = MolecularSystem_getNumberOfQuantumSpecies()
numberOfSpecies = CIcore_instance%numberOfQuantumSpecies
coupling = 0

!! allocate arrays
Expand Down Expand Up @@ -79,7 +79,7 @@ subroutine CIJadamilu_buildCouplingOrderList()
integer :: ssize
integer, allocatable :: cilevel(:)

numberOfSpecies = MolecularSystem_getNumberOfQuantumSpecies()
numberOfSpecies = CIcore_instance%numberOfQuantumSpecies

ssize = 1
do i = 1, numberOfSpecies
Expand Down Expand Up @@ -428,7 +428,7 @@ subroutine matvec2 ( nx, v, w, iter)
if ( abs(v(i) ) >= tol) nonzero = nonzero + 1
end do

numberOfSpecies = MolecularSystem_getNumberOfQuantumSpecies()
numberOfSpecies = CIcore_instance%numberOfQuantumSpecies

allocate ( indexConf ( numberOfSpecies, nproc ) )
allocate ( auxindexConf ( numberOfSpecies, nproc ) )
Expand Down Expand Up @@ -654,7 +654,7 @@ function CIJadamilu_buildMatrixRecursion2(nproc, s, indexConf, auxindexConf, cc,
integer :: auxcilevel(:,:)
integer, allocatable :: counter(:)

numberOfSpecies = MolecularSystem_getNumberOfQuantumSpecies()
numberOfSpecies = CIcore_instance%numberOfQuantumSpecies

allocate (counter(numberOfSpecies))
counter = 0
Expand Down Expand Up @@ -709,6 +709,7 @@ subroutine CIJadamilu_buildRow( nn, indexConfA, c, w, vc, cilevelA)
integer :: numberOfSpecies, s
integer, allocatable :: stringAinB(:)
integer(4) :: coupling
integer(4) :: coupling2
integer(4) :: ssize,auxcoupling(3) !! 0,1,2
integer(8) :: indexConfA(:)
integer(8), allocatable :: indexConfB(:)
Expand All @@ -723,7 +724,7 @@ subroutine CIJadamilu_buildRow( nn, indexConfA, c, w, vc, cilevelA)

!!$ CIcore_instance%timeA(1) = omp_get_wtime()

numberOfSpecies = MolecularSystem_getNumberOfQuantumSpecies()
numberOfSpecies = CIcore_instance%numberOfQuantumSpecies

do i = 1, numberOfSpecies

Expand All @@ -746,23 +747,27 @@ subroutine CIJadamilu_buildRow( nn, indexConfA, c, w, vc, cilevelA)
do ci = 1, size(CIcore_instance%numberOfStrings(i)%values, dim = 1)
do b = 1 + ssize , CIcore_instance%numberOfStrings(i)%values(ci) + ssize

!b = ssize + bb
do p = CIcore_instance%numberOfCoreOrbitals%values(i)+1, &
CIcore_instance%numberOfOccupiedOrbitals%values(i)
!do p = 1, &
!do p = CIcore_instance%numberOfCoreOrbitals%values(i)+1, &
! CIcore_instance%numberOfOccupiedOrbitals%values(i)
! stringAinB(p) = CIcore_instance%orbitals(i)%values( &
! CIcore_instance%strings(i)%values(p,a),b)
!end do

stringAinB(p) = CIcore_instance%orbitals(i)%values( &
CIcore_instance%strings(i)%values(p,a),b)
!coupling = CIcore_instance%numberOfOccupiedOrbitals%values(i) - sum ( stringAinB ) - CIcore_instance%numberOfCoreOrbitals%values(i)

!coupling = 0
!!$omp simd
!do p = CIcore_instance%numberOfCoreOrbitals%values(i)+1, CIcore_instance%numberOfOrbitals%values(i)
! coupling = coupling + CIcore_instance%orbitals(i)%values(p,a) * CIcore_instance%orbitals(i)%values(p,b)
!end do
!coupling = CIcore_instance%numberOfOccupiedOrbitals%values(i) - coupling - CIcore_instance%numberOfCoreOrbitals%values(i)

!stringBinA(p) = CIcore_instance%orbitals(i)%values( &
! CIcore_instance%strings(i)%values(p,b),a)
end do

coupling = CIcore_instance%numberOfOccupiedOrbitals%values(i) - sum ( stringAinB ) - &
CIcore_instance%numberOfCoreOrbitals%values(i)
coupling = CIcore_instance%numberOfOccupiedOrbitals%values(i) - sum(CIcore_instance%orbitals(i)%values(:,a) * CIcore_instance%orbitals(i)%values(:,b)) ! - CIcore_instance%numberOfCoreOrbitals%values(i)

! coupling = CIcore_instance%numberOfOccupiedOrbitals%values(i) - sum ( stringAinB )
!!$omp simd
!coupling = sum(abs(CIcore_instance%orbitals(i)%values(:,a) - CIcore_instance%orbitals(i)%values(:,b)))
!coupling = coupling / 2

if ( coupling <= 2 ) then

Expand Down Expand Up @@ -823,6 +828,7 @@ subroutine CIJadamilu_buildRow( nn, indexConfA, c, w, vc, cilevelA)
do ci = 1, size(CIcore_instance%numberOfStrings(i)%values, dim = 1) !! 1 is always zero
cilevel(i) = ci - 1

if ( CIcore_instance%nCouplingOneTwo(i,nn)%values( 2,ci ) == 0 ) cycle
auxos = CIJadamilu_buildRowRecursionFirstOne( i, indexConfA, indexConfB, nn, cilevel )

end do
Expand All @@ -832,7 +838,6 @@ subroutine CIJadamilu_buildRow( nn, indexConfA, c, w, vc, cilevelA)
!!$ CIcore_instance%timeB(3) = omp_get_wtime()

!!$ CIcore_instance%timeA(4) = omp_get_wtime()

!$omp atomic
w(c) = w(c) + vc*CIcore_instance%diagonalHamiltonianMatrix%values(c)
!$omp end atomic
Expand All @@ -849,7 +854,7 @@ subroutine CIJadamilu_buildRow( nn, indexConfA, c, w, vc, cilevelA)

do ci = 1, size(CIcore_instance%numberOfStrings(i)%values, dim = 1) !! 1 is always zero
cilevel(i) = ci - 1

if ( CIcore_instance%nCouplingOneTwo(i,nn)%values( 2,ci ) == 0 ) cycle
do u = 1, CIcore_instance%sizeciorderlist
if ( sum(abs(cilevel - &
CIcore_instance%ciorderlist( CIcore_instance%auxciorderlist(u), :))) == 0 ) then
Expand Down Expand Up @@ -877,7 +882,7 @@ subroutine CIJadamilu_buildRow( nn, indexConfA, c, w, vc, cilevelA)

do ci = 1, size(CIcore_instance%numberOfStrings(i)%values, dim = 1) !! 1 is always zero
cilevel(i) = ci - 1

if ( CIcore_instance%nCouplingOneTwo(i,nn)%values( 3,ci ) == 0 ) cycle
do u = 1, CIcore_instance%sizeCiOrderList
if ( sum(abs(cilevel - &
CIcore_instance%ciOrderList( CIcore_instance%auxciOrderList(u), :))) == 0 ) then
Expand Down Expand Up @@ -911,7 +916,9 @@ subroutine CIJadamilu_buildRow( nn, indexConfA, c, w, vc, cilevelA)

do ci = 1, size(CIcore_instance%numberOfStrings(i)%values, dim = 1) !! 1 is always zero
cilevel(i) = ci - 1
if ( CIcore_instance%nCouplingOneTwo(i,nn)%values( 2,ci ) == 0 ) cycle
do cj = 1, size(CIcore_instance%numberOfStrings(j)%values, dim = 1) !! 1 is always zero
if ( CIcore_instance%nCouplingOneTwo(j,nn)%values( 2,cj ) == 0 ) cycle
cilevel(j) = cj - 1
do u = 1, CIcore_instance%sizeCiOrderList
if ( sum(abs(cilevel - &
Expand Down Expand Up @@ -984,7 +991,7 @@ recursive function CIJadamilu_buildRowRecursionSecondOne( ii, indexConfB, w, vc
real(8) :: CIenergy
integer :: cilevel(:)

numberOfSpecies = MolecularSystem_getNumberOfQuantumSpecies()
numberOfSpecies = CIcore_instance%numberOfQuantumSpecies
ci = cilevel(ii) + 1
ssize = CIcore_instance%nCouplingSize(ii,nn)%values( 2,ci )

Expand Down Expand Up @@ -1030,7 +1037,7 @@ function CIJadamilu_buildRowRecursionSecondTwoCal( ii, indexConfA, indexConfB, w
real(8) :: CIenergy
integer :: cilevel(:)

numberOfSpecies = MolecularSystem_getNumberOfQuantumSpecies()
numberOfSpecies = CIcore_instance%numberOfQuantumSpecies
ci = cilevel(ii) + 1
ssize = CIcore_instance%nCouplingSize(ii,nn)%values( 3,ci )

Expand Down Expand Up @@ -1075,7 +1082,7 @@ function CIJadamilu_buildRowRecursionSecondTwoGet( ii, indexConfA, indexConfB, w
real(8) :: CIenergy
integer :: cilevel(:)

numberOfSpecies = MolecularSystem_getNumberOfQuantumSpecies()
numberOfSpecies = CIcore_instance%numberOfQuantumSpecies
ci = cilevel(ii) + 1
ssize = CIcore_instance%nCouplingSize(ii,nn)%values( 3,ci )

Expand Down Expand Up @@ -1107,20 +1114,22 @@ end function CIJadamilu_buildRowRecursionSecondTwoGet
function CIJadamilu_buildRowRecursionSecondTwoDiff( ii, jj, indexConfB, w, vc, dd, nn, cilevel, u ) result (os)
implicit none

integer, intent(in) :: ii, nn, u, jj
integer, intent(in) :: cilevel(:)
integer(8), intent(out) :: dd(:)
real(8), intent(in) :: vc
integer(8), intent(inout) :: indexConfB(:)
real(8), intent(inout) :: w(:)
integer(8) :: ai,aj,d, aai, aaj
integer :: ii, nn, ci, u, k, jj, cj
integer :: ssizei, ssizej
integer :: ci, k, cj
integer(8) :: ssizei, ssizej
integer(8) :: dd_i_shift, dd_j_shift
integer :: bi, bj, factor, factori
integer :: auxIndex1, auxIndex2, auxIndex
integer :: os,numberOfSpecies
integer(8) :: indexConfB(:)
integer(8) :: dd(:)
real(8) :: vc
real(8) :: w(:)
real(8) :: CIenergy
integer :: cilevel(:)

numberOfSpecies = MolecularSystem_getNumberOfQuantumSpecies()
numberOfSpecies = CIcore_instance%numberOfQuantumSpecies
ci = cilevel(ii) + 1
cj = cilevel(jj) + 1
ssizei = CIcore_instance%nCouplingSize(ii,nn)%values( 2,ci )
Expand All @@ -1131,11 +1140,16 @@ function CIJadamilu_buildRowRecursionSecondTwoDiff( ii, jj, indexConfB, w, vc, d
CIcore_instance%ciOrderSize1(u,k) )* CIcore_instance%ciOrderSize2(u,k)
end do

dd_i_shift = - CIcore_instance%numberOfStrings2(ii)%values(ci) + &
CIcore_instance%ciOrderSize1(u,ii)

dd_j_shift = - CIcore_instance%numberOfStrings2(jj)%values(cj) + &
CIcore_instance%ciOrderSize1(u,jj)

do aai = 1, CIcore_instance%nCouplingOneTwo(ii,nn)%values( 2,ci )
ai = ssizei + aai
indexConfB(ii) = CIcore_instance%couplingMatrix(ii,nn)%values(ai, 2)
dd(ii) = (indexConfB(ii) - CIcore_instance%numberOfStrings2(ii)%values(ci) + &
CIcore_instance%ciOrderSize1(u,ii) )* CIcore_instance%ciOrderSize2(u,ii)
dd(ii) = (indexConfB(ii) + dd_i_shift )* CIcore_instance%ciOrderSize2(u,ii)

bi = indexConfB(ii)
factori = CIcore_instance%couplingMatrixFactorOne(ii,nn)%values(bi)
Expand All @@ -1146,8 +1160,7 @@ function CIJadamilu_buildRowRecursionSecondTwoDiff( ii, jj, indexConfB, w, vc, d
aj = ssizej + aaj
indexConfB(jj) = CIcore_instance%couplingMatrix(jj,nn)%values(aj, 2)

dd(jj) = (indexConfB(jj) - CIcore_instance%numberOfStrings2(jj)%values(cj) + &
CIcore_instance%ciOrderSize1(u,jj) )* CIcore_instance%ciOrderSize2(u,jj)
dd(jj) = (indexConfB(jj) + dd_j_shift )* CIcore_instance%ciOrderSize2(u,jj)

d = sum(dd)
!CIenergy = vc*CIcore_calculateEnergyTwoDiff ( ii, jj, indexConfB, nn )
Expand Down
8 changes: 8 additions & 0 deletions src/CI/CIOrder.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -57,6 +57,14 @@ subroutine CIOrder_settingCILevel()

CIcore_instance%maxCILevel = sum(CIcore_instance%CILevel)

case ( "SCI" ) !! same as FCI

do i=1, numberOfSpecies
CIcore_instance%CILevel(i) = CIcore_instance%numberOfOccupiedOrbitals%values(i)
end do

CIcore_instance%maxCILevel = sum(CIcore_instance%CILevel)

case ( "CIS" )

do i=1, numberOfSpecies
Expand Down
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