From 14a970a819a7d2491ac50c7739c77adc0579eb3c Mon Sep 17 00:00:00 2001
From: Ydrnan <yann.damour@hotmail.fr>
Date: Sat, 28 Sep 2024 12:00:25 +0200
Subject: [PATCH 1/2] fix ccsd allocation by properly doing the i32 to i64
 conversion

---
 src/gpu/gpu_module.F90 | 51 +++++++++++++++++++++++++++++++++++++-----
 1 file changed, 45 insertions(+), 6 deletions(-)

diff --git a/src/gpu/gpu_module.F90 b/src/gpu/gpu_module.F90
index 797a8839..90b82667 100644
--- a/src/gpu/gpu_module.F90
+++ b/src/gpu/gpu_module.F90
@@ -268,8 +268,12 @@ module gpu
       implicit none
       type(gpu_double1), intent(inout) :: ptr
       integer, intent(in) :: s
+      integer*8 :: s_8, n
 
-      call gpu_allocate_c(ptr%c, s*8_8)
+      s_8 = s
+      n = s_8 * 8_8
+
+      call gpu_allocate_c(ptr%c, n)
       call c_f_pointer(ptr%c, ptr%f, (/ s /))
     end subroutine
 
@@ -277,8 +281,13 @@ module gpu
       implicit none
       type(gpu_double2), intent(inout) :: ptr
       integer, intent(in) :: s1, s2
+      integer*8 :: s1_8, s2_8, n
 
-      call gpu_allocate_c(ptr%c, s1*s2*8_8)
+      s1_8 = s1
+      s2_8 = s2
+      n = s1_8 * s2_8 * 8_8
+
+      call gpu_allocate_c(ptr%c, n)
       call c_f_pointer(ptr%c, ptr%f, (/ s1, s2 /))
     end subroutine
 
@@ -286,8 +295,14 @@ module gpu
       implicit none
       type(gpu_double3), intent(inout) :: ptr
       integer, intent(in) :: s1, s2, s3
+      integer*8 :: s1_8, s2_8, s3_8, n
 
-      call gpu_allocate_c(ptr%c, s1*s2*s3*8_8)
+      s1_8 = s1
+      s2_8 = s2
+      s3_8 = s3
+      n = s1_8 * s2_8 * s3_8 * 8_8
+
+      call gpu_allocate_c(ptr%c, n)
       call c_f_pointer(ptr%c, ptr%f, (/ s1, s2, s3 /))
     end subroutine
 
@@ -295,8 +310,15 @@ module gpu
       implicit none
       type(gpu_double4), intent(inout) :: ptr
       integer, intent(in) :: s1, s2, s3, s4
+      integer*8 :: s1_8, s2_8, s3_8, s4_8, n
 
-      call gpu_allocate_c(ptr%c, s1*s2*s3*s4*8_8)
+      s1_8 = s1
+      s2_8 = s2
+      s3_8 = s3
+      s4_8 = s4
+      n = s1_8 * s2_8 * s3_8 * s4_8 * 8_8
+
+      call gpu_allocate_c(ptr%c, n)
       call c_f_pointer(ptr%c, ptr%f, (/ s1, s2, s3, s4 /))
     end subroutine
 
@@ -304,8 +326,16 @@ module gpu
       implicit none
       type(gpu_double5), intent(inout) :: ptr
       integer, intent(in) :: s1, s2, s3, s4, s5
+      integer*8 :: s1_8, s2_8, s3_8, s4_8, s5_8, n
 
-      call gpu_allocate_c(ptr%c, s1*s2*s3*s4*s5*8_8)
+      s1_8 = s1
+      s2_8 = s2
+      s3_8 = s3
+      s4_8 = s4
+      s5_8 = s5
+      n = s1_8 * s2_8 * s3_8 * s4_8 * s5_8 * 8_8
+
+      call gpu_allocate_c(ptr%c, n)
       call c_f_pointer(ptr%c, ptr%f, (/ s1, s2, s3, s4, s5 /))
     end subroutine
 
@@ -313,8 +343,17 @@ module gpu
       implicit none
       type(gpu_double6), intent(inout) :: ptr
       integer, intent(in) :: s1, s2, s3, s4, s5, s6
+      integer*8 :: s1_8, s2_8, s3_8, s4_8, s5_8, s6_8, n
 
-      call gpu_allocate_c(ptr%c, s1*s2*s3*s4*s5*s6*8_8)
+      s1_8 = s1
+      s2_8 = s2
+      s3_8 = s3
+      s4_8 = s4
+      s5_8 = s5
+      s6_8 = s6
+      n = s1_8 * s2_8 * s3_8 * s4_8 * s5_8 * s6_8 * 8_8
+
+      call gpu_allocate_c(ptr%c, n)
       call c_f_pointer(ptr%c, ptr%f, (/ s1, s2, s3, s4, s5, s6 /))
     end subroutine
 

From a894986631203c62c09d5d63f3661b83a03df5ae Mon Sep 17 00:00:00 2001
From: Ydrnan <yann.damour@hotmail.fr>
Date: Sat, 28 Sep 2024 12:01:53 +0200
Subject: [PATCH 2/2] abort if cc_update_method is unknown

---
 src/ccsd/ccsd_space_orb_sub.irp.f | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/ccsd/ccsd_space_orb_sub.irp.f b/src/ccsd/ccsd_space_orb_sub.irp.f
index e65b4e39..e4907f22 100644
--- a/src/ccsd/ccsd_space_orb_sub.irp.f
+++ b/src/ccsd/ccsd_space_orb_sub.irp.f
@@ -237,6 +237,7 @@ subroutine run_ccsd_space_orb
       call update_t2(nO,nV,cc_space_f_o,cc_space_f_v,r2%f,t2%f)
     else
       print*,'Unkown cc_method_method: '//cc_update_method
+      call abort
     endif
 
     call update_tau_space(nO,nV,t1%f,t1,t2,tau)