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qp2
mirror of https://github.com/QuantumPackage/qp2.git
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This commit is contained in:
Anthony Scemama 2023-03-28 13:24:28 +02:00
parent 405614c400
commit 7e617bee13
3 changed files with 13 additions and 13 deletions
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2
external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit f40bde0925808bbec0424b57bfcef1b26473a1c8
Subproject commit ce14f57b50511825a9fedb096749200779d3f4d4

12
src/bi_ort_ints/three_body_ijmk.irp.f
View File

@ -27,7 +27,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort, (mo_num, mo_num,
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_direct_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -74,7 +74,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort, (mo_num, mo_num
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_cycle_1_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -121,7 +121,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort, (mo_num, mo_num
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_cycle_2_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -168,7 +168,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort, (mo_num, mo_num,
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_exch23_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -214,7 +214,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort, (mo_num, mo_num,
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_exch13_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -261,7 +261,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort, (mo_num, mo_num,
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_exch12_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num

12
src/bi_ort_ints/three_body_ijmkl.irp.f
View File

@ -26,7 +26,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort, (mo_num, mo_num,
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_direct_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -75,7 +75,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (mo_num, mo_num
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_cycle_1_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -124,7 +124,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort, (mo_num, mo_num
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_cycle_2_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -173,7 +173,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort, (mo_num, mo_num,
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_exch23_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -222,7 +222,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort, (mo_num, mo_num,
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_exch13_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -271,7 +271,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num,
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_exch12_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num