From 7b4c8c57c27c47a846938c2932dcc753e56201a1 Mon Sep 17 00:00:00 2001 From: "James H. Brown" Date: Tue, 11 Jun 2024 12:25:59 -0400 Subject: [PATCH 1/4] change product to hardcoded number fixes #1012 fixes #998 fixes #997 Signed-off-by: James H. Brown --- src/gfnff/gfnff_eg.f90 | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/gfnff/gfnff_eg.f90 b/src/gfnff/gfnff_eg.f90 index d7210e9c3..829cb3bfc 100644 --- a/src/gfnff/gfnff_eg.f90 +++ b/src/gfnff/gfnff_eg.f90 @@ -4039,9 +4039,9 @@ function get_cf(rTrans,gTrans,vol,avgAlp) result(cf) integer, parameter :: ewaldCutD(3) = 2 integer, parameter :: ewaldCutR(3) = 2 ! real space lattice vectors - real(wp), intent(in) :: rTrans( 3, product(2*ewaldCutD+1)) + real(wp), intent(in) :: rTrans( 3, 125) ! reciprocal space lattice vectors - real(wp), intent(in) :: gTrans(3, product(2*ewaldCutR+1)-1) + real(wp), intent(in) :: gTrans(3, 124) ! unit cell volume real(wp), intent(in) :: vol ! average alphaEEQ value From 3a1b71e06634a9eaecf86a1cfccae2d8a86c0f52 Mon Sep 17 00:00:00 2001 From: "James H. Brown" Date: Tue, 11 Jun 2024 12:33:27 -0400 Subject: [PATCH 2/4] removed space, added old as comment Signed-off-by: James Brown Signed-off-by: James H. Brown --- src/gfnff/gfnff_eg.f90 | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/gfnff/gfnff_eg.f90 b/src/gfnff/gfnff_eg.f90 index 829cb3bfc..6b14f18f9 100644 --- a/src/gfnff/gfnff_eg.f90 +++ b/src/gfnff/gfnff_eg.f90 @@ -4039,9 +4039,9 @@ function get_cf(rTrans,gTrans,vol,avgAlp) result(cf) integer, parameter :: ewaldCutD(3) = 2 integer, parameter :: ewaldCutR(3) = 2 ! real space lattice vectors - real(wp), intent(in) :: rTrans( 3, 125) + real(wp), intent(in) :: rTrans(3, 125) !previously rTrans(3, product(2*ewaldCutD + 1)) ! reciprocal space lattice vectors - real(wp), intent(in) :: gTrans(3, 124) + real(wp), intent(in) :: gTrans(3, 124) !previously gTrans(3, product(2*ewaldCutR + 1) - 1) ! unit cell volume real(wp), intent(in) :: vol ! average alphaEEQ value From 99fe1a55adcca47a09e48d39554e41b08289cb24 Mon Sep 17 00:00:00 2001 From: james-qbraid <159047761+james-qbraid@users.noreply.github.com> Date: Tue, 11 Jun 2024 19:25:48 -0400 Subject: [PATCH 3/4] Update src/gfnff/gfnff_eg.f90 Co-authored-by: Sebastian Ehlert <28669218+awvwgk@users.noreply.github.com> Signed-off-by: James H. Brown --- src/gfnff/gfnff_eg.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/gfnff/gfnff_eg.f90 b/src/gfnff/gfnff_eg.f90 index 6b14f18f9..be7eed747 100644 --- a/src/gfnff/gfnff_eg.f90 +++ b/src/gfnff/gfnff_eg.f90 @@ -4041,7 +4041,7 @@ function get_cf(rTrans,gTrans,vol,avgAlp) result(cf) ! real space lattice vectors real(wp), intent(in) :: rTrans(3, 125) !previously rTrans(3, product(2*ewaldCutD + 1)) ! reciprocal space lattice vectors - real(wp), intent(in) :: gTrans(3, 124) !previously gTrans(3, product(2*ewaldCutR + 1) - 1) + real(wp), intent(in) :: gTrans(:, :) ! unit cell volume real(wp), intent(in) :: vol ! average alphaEEQ value From c17e46f4ee4d8e886c7b99fc7422f272a2c11d9f Mon Sep 17 00:00:00 2001 From: james-qbraid <159047761+james-qbraid@users.noreply.github.com> Date: Tue, 11 Jun 2024 19:26:03 -0400 Subject: [PATCH 4/4] Update src/gfnff/gfnff_eg.f90 Co-authored-by: Sebastian Ehlert <28669218+awvwgk@users.noreply.github.com> Signed-off-by: James H. Brown --- src/gfnff/gfnff_eg.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/gfnff/gfnff_eg.f90 b/src/gfnff/gfnff_eg.f90 index be7eed747..7a25dc67c 100644 --- a/src/gfnff/gfnff_eg.f90 +++ b/src/gfnff/gfnff_eg.f90 @@ -4039,7 +4039,7 @@ function get_cf(rTrans,gTrans,vol,avgAlp) result(cf) integer, parameter :: ewaldCutD(3) = 2 integer, parameter :: ewaldCutR(3) = 2 ! real space lattice vectors - real(wp), intent(in) :: rTrans(3, 125) !previously rTrans(3, product(2*ewaldCutD + 1)) + real(wp), intent(in) :: rTrans(:, :) ! reciprocal space lattice vectors real(wp), intent(in) :: gTrans(:, :) ! unit cell volume