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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable

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This commit is contained in:
Anthony Scemama 2024-10-05 00:03:26 +02:00
commit 869b2b5ac1
2 changed files with 46 additions and 6 deletions
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1
src/ccsd/ccsd_space_orb_sub.irp.f
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@ -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) call update_t2(nO,nV,cc_space_f_o,cc_space_f_v,r2%f,t2%f)
else else
print*,'Unkown cc_method_method: '//cc_update_method print*,'Unkown cc_method_method: '//cc_update_method
call abort
endif endif
call update_tau_space(nO,nV,t1%f,t1,t2,tau) call update_tau_space(nO,nV,t1%f,t1,t2,tau)

51
src/gpu/gpu_module.F90
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@ -268,8 +268,12 @@ module gpu
implicit none implicit none
type(gpu_double1), intent(inout) :: ptr type(gpu_double1), intent(inout) :: ptr
integer, intent(in) :: s 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 /)) call c_f_pointer(ptr%c, ptr%f, (/ s /))
end subroutine end subroutine
@ -277,8 +281,13 @@ module gpu
implicit none implicit none
type(gpu_double2), intent(inout) :: ptr type(gpu_double2), intent(inout) :: ptr
integer, intent(in) :: s1, s2 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 /)) call c_f_pointer(ptr%c, ptr%f, (/ s1, s2 /))
end subroutine end subroutine
@ -286,8 +295,14 @@ module gpu
implicit none implicit none
type(gpu_double3), intent(inout) :: ptr type(gpu_double3), intent(inout) :: ptr
integer, intent(in) :: s1, s2, s3 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 /)) call c_f_pointer(ptr%c, ptr%f, (/ s1, s2, s3 /))
end subroutine end subroutine
@ -295,8 +310,15 @@ module gpu
implicit none implicit none
type(gpu_double4), intent(inout) :: ptr type(gpu_double4), intent(inout) :: ptr
integer, intent(in) :: s1, s2, s3, s4 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 /)) call c_f_pointer(ptr%c, ptr%f, (/ s1, s2, s3, s4 /))
end subroutine end subroutine
@ -304,8 +326,16 @@ module gpu
implicit none implicit none
type(gpu_double5), intent(inout) :: ptr type(gpu_double5), intent(inout) :: ptr
integer, intent(in) :: s1, s2, s3, s4, s5 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 /)) call c_f_pointer(ptr%c, ptr%f, (/ s1, s2, s3, s4, s5 /))
end subroutine end subroutine
@ -313,8 +343,17 @@ module gpu
implicit none implicit none
type(gpu_double6), intent(inout) :: ptr type(gpu_double6), intent(inout) :: ptr
integer, intent(in) :: s1, s2, s3, s4, s5, s6 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 /)) call c_f_pointer(ptr%c, ptr%f, (/ s1, s2, s3, s4, s5, s6 /))
end subroutine end subroutine