From 36ab95c9dd560bf8e773d74d205253176fc9554e Mon Sep 17 00:00:00 2001
From: Tammo van der Heide <vanderhe@uni-bremen.de>
Date: Sun, 25 Aug 2024 21:38:22 +0200
Subject: [PATCH] Address the feedback of the code review

Co-authored-by: Ben Hourahine <benjamin.hourahine@strath.ac.uk>
---
 slateratom/lib/confinement.F90                | 58 +------------------
 .../CAMY-B3LYP/Non-Relativistic/config        |  2 +-
 .../sktable/CAMY-PBEh/Non-Relativistic/config |  2 +-
 .../sktable/GGA-PBE96/Non-Relativistic/config |  2 +-
 .../sktable/HYB-B3LYP/Non-Relativistic/config |  2 +-
 .../sktable/HYB-PBE0/Non-Relativistic/config  |  2 +-
 .../LDA-PW91/Non-Relativistic/Power/config    |  2 +-
 .../LDA-PW91/Non-Relativistic/WS/config       |  2 +-
 8 files changed, 8 insertions(+), 64 deletions(-)

diff --git a/slateratom/lib/confinement.F90 b/slateratom/lib/confinement.F90
index 9d8afcc6..7fd523ed 100644
--- a/slateratom/lib/confinement.F90
+++ b/slateratom/lib/confinement.F90
@@ -1,6 +1,6 @@
 #:include 'common.fypp'
 
-!> Module that builds up various supervectors.
+!> Module that builds up various confining potential supervectors.
 module confinement
 
   use common_accuracy, only : dp
@@ -455,60 +455,4 @@ elemental impure function getWSPotential(rr, ww, aa, r0) result(pot)
 
   end function getWSPotential
 
-
-  ! !> Calculates analytic matrix elements of confining potential.
-  ! !! No checking for power, e.g. power==0 or power<0 etc. !
-  ! subroutine getConfPower_analytical(this, max_l, num_alpha, alpha, poly_order, vconf_matrix)
-
-  !   !> instance
-  !   class(TPowerConf), intent(in) :: this
-
-  !   !> maximum angular momentum
-  !   integer, intent(in) :: max_l
-
-  !   !> 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:)
-
-  !   !> confinement supervector
-  !   real(dp), intent(out) :: vconf_matrix(0:,:,:)
-
-  !   !! temporary storage
-  !   real(dp) :: alpha1
-
-  !   !! auxiliary variables
-  !   integer :: ii, jj, kk, ll, mm, nn, oo, nlp, nlq
-
-  !   vconf_matrix(:,:,:) = 0.0_dp
-
-  !   do ii = 0, max_l
-  !     if (this%power(ii) > 1.0e-06_dp) then
-  !       nn = 0
-  !       do jj = 1, num_alpha(ii)
-  !         do ll = 1, poly_order(ii)
-  !           nn = nn + 1
-  !           oo = 0
-  !           nlp = ll + ii
-  !           do kk = 1, num_alpha(ii)
-  !             alpha1 = 0.5_dp * (alpha(ii, jj) + alpha(ii, kk))
-  !             do mm = 1, poly_order(ii)
-  !               oo = oo + 1
-  !               nlq = mm + ii
-  !               vconf_matrix(ii, nn, oo) = 1.0_dp / sqrt(v(alpha(ii, jj), 2 * nlp)&
-  !                   & * v(alpha(ii, kk), 2 * nlq)) / (this%r0(ii) * 2.0_dp)**this%power(ii)&
-  !                   & * v(alpha1, nlp + nlq + this%power(ii))
-  !             end do
-  !           end do
-  !         end do
-  !       end do
-  !     end if
-  !   end do
-
-  ! end subroutine TConf_getConfPower_analytical
-
 end module confinement
diff --git a/test/prog/sktable/CAMY-B3LYP/Non-Relativistic/config b/test/prog/sktable/CAMY-B3LYP/Non-Relativistic/config
index bfa360b6..03fd460a 100644
--- a/test/prog/sktable/CAMY-B3LYP/Non-Relativistic/config
+++ b/test/prog/sktable/CAMY-B3LYP/Non-Relativistic/config
@@ -1 +1 @@
-C,N C,N
\ No newline at end of file
+C,N C,N
diff --git a/test/prog/sktable/CAMY-PBEh/Non-Relativistic/config b/test/prog/sktable/CAMY-PBEh/Non-Relativistic/config
index 57bc8b62..897a44bc 100644
--- a/test/prog/sktable/CAMY-PBEh/Non-Relativistic/config
+++ b/test/prog/sktable/CAMY-PBEh/Non-Relativistic/config
@@ -1 +1 @@
-O,N O,N
\ No newline at end of file
+O,N O,N
diff --git a/test/prog/sktable/GGA-PBE96/Non-Relativistic/config b/test/prog/sktable/GGA-PBE96/Non-Relativistic/config
index e5eac9cd..fe945713 100644
--- a/test/prog/sktable/GGA-PBE96/Non-Relativistic/config
+++ b/test/prog/sktable/GGA-PBE96/Non-Relativistic/config
@@ -1 +1 @@
-N,O N,O
\ No newline at end of file
+N,O N,O
diff --git a/test/prog/sktable/HYB-B3LYP/Non-Relativistic/config b/test/prog/sktable/HYB-B3LYP/Non-Relativistic/config
index bfa360b6..03fd460a 100644
--- a/test/prog/sktable/HYB-B3LYP/Non-Relativistic/config
+++ b/test/prog/sktable/HYB-B3LYP/Non-Relativistic/config
@@ -1 +1 @@
-C,N C,N
\ No newline at end of file
+C,N C,N
diff --git a/test/prog/sktable/HYB-PBE0/Non-Relativistic/config b/test/prog/sktable/HYB-PBE0/Non-Relativistic/config
index bfa360b6..03fd460a 100644
--- a/test/prog/sktable/HYB-PBE0/Non-Relativistic/config
+++ b/test/prog/sktable/HYB-PBE0/Non-Relativistic/config
@@ -1 +1 @@
-C,N C,N
\ No newline at end of file
+C,N C,N
diff --git a/test/prog/sktable/LDA-PW91/Non-Relativistic/Power/config b/test/prog/sktable/LDA-PW91/Non-Relativistic/Power/config
index 2b6041a2..d380badc 100644
--- a/test/prog/sktable/LDA-PW91/Non-Relativistic/Power/config
+++ b/test/prog/sktable/LDA-PW91/Non-Relativistic/Power/config
@@ -1 +1 @@
-C,O C,O
\ No newline at end of file
+C,O C,O
diff --git a/test/prog/sktable/LDA-PW91/Non-Relativistic/WS/config b/test/prog/sktable/LDA-PW91/Non-Relativistic/WS/config
index fef984ce..3aab270d 100644
--- a/test/prog/sktable/LDA-PW91/Non-Relativistic/WS/config
+++ b/test/prog/sktable/LDA-PW91/Non-Relativistic/WS/config
@@ -1 +1 @@
-C C
\ No newline at end of file
+C C