From 82b2d8bd98e9f3d543b74f766553d28166486094 Mon Sep 17 00:00:00 2001 From: Abdallah Ammar Date: Fri, 2 Jun 2023 20:48:23 +0200 Subject: [PATCH] avoid long name in cosgtos --- .../two_e_Coul_integrals_cosgtos.irp.f | 30 +++++++++---------- 1 file changed, 14 insertions(+), 16 deletions(-) diff --git a/src/ao_two_e_ints/two_e_Coul_integrals_cosgtos.irp.f b/src/ao_two_e_ints/two_e_Coul_integrals_cosgtos.irp.f index 527a98d5..ea9ff009 100644 --- a/src/ao_two_e_ints/two_e_Coul_integrals_cosgtos.irp.f +++ b/src/ao_two_e_ints/two_e_Coul_integrals_cosgtos.irp.f @@ -29,14 +29,14 @@ double precision function ao_two_e_integral_cosgtos(i, j, k, l) complex*16 :: integral5, integral6, integral7, integral8 complex*16 :: integral_tot - double precision :: ao_two_e_integral_cosgtos_schwartz_accel + double precision :: ao_2e_cosgtos_schwartz_accel complex*16 :: ERI_cosgtos complex*16 :: general_primitive_integral_cosgtos if(ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024) then !print *, ' with shwartz acc ' - ao_two_e_integral_cosgtos = ao_two_e_integral_cosgtos_schwartz_accel(i, j, k, l) + ao_two_e_integral_cosgtos = ao_2e_cosgtos_schwartz_accel(i, j, k, l) else !print *, ' without shwartz acc ' @@ -294,7 +294,7 @@ end function ao_two_e_integral_cosgtos ! --- -double precision function ao_two_e_integral_cosgtos_schwartz_accel(i, j, k, l) +double precision function ao_2e_cosgtos_schwartz_accel(i, j, k, l) BEGIN_DOC ! integral of the AO basis or (ij|kl) @@ -329,7 +329,7 @@ double precision function ao_two_e_integral_cosgtos_schwartz_accel(i, j, k, l) complex*16 :: ERI_cosgtos complex*16 :: general_primitive_integral_cosgtos - ao_two_e_integral_cosgtos_schwartz_accel = 0.d0 + ao_2e_cosgtos_schwartz_accel = 0.d0 dim1 = n_pt_max_integrals @@ -519,8 +519,7 @@ double precision function ao_two_e_integral_cosgtos_schwartz_accel(i, j, k, l) integral_tot = integral1 + integral2 + integral3 + integral4 + integral5 + integral6 + integral7 + integral8 - ao_two_e_integral_cosgtos_schwartz_accel = ao_two_e_integral_cosgtos_schwartz_accel & - + coef4 * 2.d0 * real(integral_tot) + ao_2e_cosgtos_schwartz_accel = ao_2e_cosgtos_schwartz_accel + coef4 * 2.d0 * real(integral_tot) enddo ! s enddo ! r enddo ! q @@ -698,8 +697,7 @@ double precision function ao_two_e_integral_cosgtos_schwartz_accel(i, j, k, l) integral_tot = integral1 + integral2 + integral3 + integral4 + integral5 + integral6 + integral7 + integral8 - ao_two_e_integral_cosgtos_schwartz_accel = ao_two_e_integral_cosgtos_schwartz_accel & - + coef4 * 2.d0 * real(integral_tot) + ao_2e_cosgtos_schwartz_accel = ao_2e_cosgtos_schwartz_accel + coef4 * 2.d0 * real(integral_tot) enddo ! s enddo ! r enddo ! q @@ -709,11 +707,11 @@ double precision function ao_two_e_integral_cosgtos_schwartz_accel(i, j, k, l) deallocate(schwartz_kl) -end function ao_two_e_integral_cosgtos_schwartz_accel +end function ao_2e_cosgtos_schwartz_accel ! --- -BEGIN_PROVIDER [ double precision, ao_two_e_integral_cosgtos_schwartz, (ao_num,ao_num) ] +BEGIN_PROVIDER [ double precision, ao_2e_cosgtos_schwartz, (ao_num,ao_num)] BEGIN_DOC ! Needed to compute Schwartz inequalities @@ -723,16 +721,16 @@ BEGIN_PROVIDER [ double precision, ao_two_e_integral_cosgtos_schwartz, (ao_num,a integer :: i, k double precision :: ao_two_e_integral_cosgtos - ao_two_e_integral_cosgtos_schwartz(1,1) = ao_two_e_integral_cosgtos(1, 1, 1, 1) + ao_2e_cosgtos_schwartz(1,1) = ao_two_e_integral_cosgtos(1, 1, 1, 1) - !$OMP PARALLEL DO PRIVATE(i,k) & - !$OMP DEFAULT(NONE) & - !$OMP SHARED(ao_num, ao_two_e_integral_cosgtos_schwartz) & + !$OMP PARALLEL DO PRIVATE(i,k) & + !$OMP DEFAULT(NONE) & + !$OMP SHARED(ao_num, ao_2e_cosgtos_schwartz) & !$OMP SCHEDULE(dynamic) do i = 1, ao_num do k = 1, i - ao_two_e_integral_cosgtos_schwartz(i,k) = dsqrt(ao_two_e_integral_cosgtos(i, i, k, k)) - ao_two_e_integral_cosgtos_schwartz(k,i) = ao_two_e_integral_cosgtos_schwartz(i,k) + ao_2e_cosgtos_schwartz(i,k) = dsqrt(ao_two_e_integral_cosgtos(i, i, k, k)) + ao_2e_cosgtos_schwartz(k,i) = ao_2e_cosgtos_schwartz(i,k) enddo enddo !$OMP END PARALLEL DO