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@vanderhe
vanderhe committed Jul 18, 2024
1 parent 2f14d28 commit 46a6984
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Showing 2 changed files with 24 additions and 108 deletions.
130 changes: 22 additions & 108 deletions slateratom/lib/confinement.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -20,8 +20,9 @@ module confinement
type, abstract :: TConf
contains

procedure, nopass :: getSupervec => TConf_getSupervec

procedure(getPotOnGrid), deferred :: getPotOnGrid
procedure(getSupervec), deferred :: getSupervec

end type TConf

Expand Down Expand Up @@ -123,10 +124,10 @@ end subroutine getSupervec
type :: TConfInp

!> Power confinement input structure
type(TPowerConfInp) :: power
type(TPowerConfInp), allocatable :: power

!> Woods-Saxon confinement input structure
type(TWsConfInp) :: ws
type(TWsConfInp), allocatable :: ws

end type TConfInp

Expand All @@ -144,7 +145,6 @@ end subroutine getSupervec
contains

procedure :: getPotOnGrid => TPowerConf_getPotOnGrid
procedure :: getSupervec => TPowerConf_getSupervec

end type TPowerConf

Expand All @@ -165,7 +165,6 @@ end subroutine getSupervec
contains

procedure :: getPotOnGrid => TWsConf_getPotOnGrid
procedure :: getSupervec => TWsConf_getSupervec

end type TWsConf

Expand Down Expand Up @@ -283,12 +282,10 @@ subroutine TWsConf_getPotOnGrid(this, max_l, num_mesh_points, abcissa, vconf)
end subroutine TWsConf_getPotOnGrid


!> Tabulates the (shell-resolved) Power confinement potential on the grid.
subroutine TPowerConf_getSupervec(this, max_l, num_mesh_points, abcissa, weight, num_alpha,&
& alpha, poly_order, vconf, vconf_matrix)

!> instance
class(TPowerConf), intent(in) :: this
!> Constructs the DFT confinement supervector to be added to the Fock matrix, by calculating the
!! single matrix elements and putting them together.
subroutine TConf_getSupervec(max_l, num_mesh_points, abcissa, weight, num_alpha, alpha,&
& poly_order, vconf, vconf_matrix)

!> maximum angular momentum
integer, intent(in) :: max_l
Expand All @@ -311,108 +308,25 @@ subroutine TPowerConf_getSupervec(this, max_l, num_mesh_points, abcissa, weight,
!> highest polynomial order + l in each shell
integer, intent(in) :: poly_order(0:)

!> Power potential on grid
!> confinement potential on grid
real(dp), intent(in) :: vconf(:, 0:)

!> Power confinement supervector
!> confinement supervector
real(dp), intent(out) :: vconf_matrix(0:,:,:)

@:ASSERT(size(vconf, dim=1) == num_mesh_points)
@:ASSERT(size(vconf, dim=2) == max_l + 1)

@:ASSERT(size(vconf_matrix, dim=1) == max_l + 1)

call build_dft_conf_matrix(max_l, num_alpha, poly_order, alpha, num_mesh_points, abcissa,&
& weight, vconf, vconf_matrix)

end subroutine TPowerConf_getSupervec


!> Tabulates the (shell-resolved) Woods-Saxon confinement potential on the grid.
subroutine TWsConf_getSupervec(this, max_l, num_mesh_points, abcissa, weight, num_alpha, alpha,&
& poly_order, vconf, vconf_matrix)

!> instance
class(TWsConf), intent(in) :: this

!> maximum angular momentum
integer, intent(in) :: max_l

!> number of numerical integration points
integer, intent(in) :: num_mesh_points

!> numerical integration abcissas
real(dp), intent(in) :: abcissa(:)

!> numerical integration weights
real(dp), intent(in) :: weight(:)

!> number of exponents in each shell
integer, intent(in) :: num_alpha(0:)

!> basis exponents
real(dp), intent(in) :: alpha(0:,:)

!> highest polynomial order + l in each shell
integer, intent(in) :: poly_order(0:)

!> Woods-Saxon potential on grid
real(dp), intent(in) :: vconf(:, 0:)
!> single matrix element of the confinement potential
real(dp) :: vconf_matrixelement

!> Woods-Saxon confinement supervector
real(dp), intent(out) :: vconf_matrix(0:,:,:)
!> auxiliary variables
integer :: ii, jj, kk, ll, mm, ss, tt, start

@:ASSERT(size(vconf, dim=1) == num_mesh_points)
@:ASSERT(size(vconf, dim=2) == max_l + 1)

@:ASSERT(size(vconf_matrix, dim=1) == max_l + 1)

call build_dft_conf_matrix(max_l, num_alpha, poly_order, alpha, num_mesh_points, abcissa,&
& weight, vconf, vconf_matrix)

end subroutine TWsConf_getSupervec


!> Builds DFT confinement matrix to be added to the Fock matrix by calculating the single matrix
!! elements and putting them together.
subroutine build_dft_conf_matrix(max_l, num_alpha, poly_order, alpha, num_mesh_points, abcissa,&
& weight, vconf, conf_matrix)

!> maximum angular momentum
integer, intent(in) :: max_l

!> number of exponents in each shell
integer, intent(in) :: num_alpha(0:)

!> highest polynomial order + l in each shell
integer, intent(in) :: poly_order(0:)

!> basis exponents
real(dp), intent(in) :: alpha(0:,:)

!> number of numerical integration points
integer, intent(in) :: num_mesh_points

!> numerical integration abcissas
real(dp), intent(in) :: abcissa(:)

!> numerical integration weights
real(dp), intent(in) :: weight(:)

!> confinement potential on grid
real(dp), intent(in) :: vconf(:, 0:)

!> DFT confinement matrix
real(dp), intent(out) :: conf_matrix(0:,:,:)

!> single matrix element of the confinement potential
real(dp) :: conf_matrixelement

!> auxiliary variables
integer :: ii, jj, kk, ll, mm, ss, tt, start

conf_matrix(:,:,:) = 0.0_dp
conf_matrixelement = 0.0_dp
vconf_matrix(:,:,:) = 0.0_dp
vconf_matrixelement = 0.0_dp

do ii = 0, max_l
ss = 0
Expand All @@ -430,21 +344,21 @@ subroutine build_dft_conf_matrix(max_l, num_alpha, poly_order, alpha, num_mesh_p
tt = tt + 1

call dft_conf_matrixelement(num_mesh_points, weight, abcissa, vconf(:, ii),&
& alpha(ii, jj), kk, alpha(ii, ll), mm, ii, conf_matrixelement)
& alpha(ii, jj), kk, alpha(ii, ll), mm, ii, vconf_matrixelement)

conf_matrix(ii, ss, tt) = conf_matrixelement
conf_matrix(ii, tt, ss) = conf_matrixelement
vconf_matrix(ii, ss, tt) = vconf_matrixelement
vconf_matrix(ii, tt, ss) = vconf_matrixelement

end do
end do
end do
end do
end do

end subroutine build_dft_conf_matrix
end subroutine TConf_getSupervec


!> Calculates a single matrix element of the exchange correlation potential.
!> Calculates a single matrix element of the confinement potential.
pure subroutine dft_conf_matrixelement(num_mesh_points, weight, abcissa, vconf, alpha1, poly1,&
& alpha2, poly2, ll, conf_matrixelement)

Expand Down Expand Up @@ -475,7 +389,7 @@ pure subroutine dft_conf_matrixelement(num_mesh_points, weight, abcissa, vconf,
!> angular momentum
integer, intent(in) :: ll

!> single matrix element of the exchange correlation potential
!> single matrix element of the confinement potential
real(dp), intent(out) :: conf_matrixelement

!> stores product of two basis functions and r^2
Expand Down
2 changes: 2 additions & 0 deletions slateratom/lib/input.F90
View file
Original file line number Diff line number Diff line change
Expand Up @@ -176,12 +176,14 @@ subroutine read_input_1(nuc, max_l, occ_shells, maxiter, scftol, poly_order, min
case(confType%none)
continue
case(confType%power)
allocate(confInp%power)
write(*, '(A)') 'Enter parameters r_0 and power'
do ii = 0, max_l
write(*, '(A,I3)') 'l=', ii
read(*,*) confInp%power%r0(ii), confInp%power%power(ii)
end do
case(confType%ws)
allocate(confInp%ws)
write(*, '(A)') 'Enter parameters compr. height, slope and half-height radius'
do ii = 0, max_l
write(*, '(A,I3)') 'l=', ii
Expand Down

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