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Anthony Scemama 2023-07-05 00:07:46 +02:00
parent 119779595a
commit 94b1ae138b
3 changed files with 17 additions and 33 deletions
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4
src/ao_two_e_ints/cholesky.irp.f
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@ -29,7 +29,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
double precision, pointer :: L(:,:), L_old(:,:)
double precision, parameter :: s = 1.d-2
double precision, parameter :: s = 3.d-2
double precision, parameter :: dscale = 1.d0
double precision, allocatable :: D(:), Delta(:,:), Ltmp_p(:,:), Ltmp_q(:,:)
@ -135,7 +135,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
L_old => L
allocate(L(ndim,rank+nq), stat=ierr)
if (ierr /= 0) then
print *, irp_here, ': allocation failed : (Delta(np,nq))'
print *, irp_here, ': allocation failed : (L(ndim,rank+nq))'
stop -1
endif

16
src/ccsd/ccsd_space_orb_sub.irp.f
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@ -1549,12 +1549,26 @@ subroutine compute_B1_gam(nO,nV,t1,t2,B1,gam)
double precision, allocatable :: X_vvvo(:,:,:), Y_vvvv(:,:,:)
allocate(X_vvvo(nV,nV,nO), Y_vvvv(nV,nV,nV))
! ! B1(a,b,beta,gam) = cc_space_v_vvvv(a,b,beta,gam)
call gen_v_space(cc_nVa,cc_nVa,cc_nVa,1, cc_list_vir,cc_list_vir,cc_list_vir,(/ gam /), B1)
call gen_v_space(cc_nVa,cc_nVa,cc_nVa,1, &
cc_list_vir,cc_list_vir,cc_list_vir,(/ cc_list_vir(gam) /), B1)
!$omp parallel &
!$omp shared(nO,nV,B1,cc_space_v_vvvv,cc_space_v_vvov,X_vvvo,gam) &
!$omp private(a,b,beta) &
!$omp default(none)
! !$omp do
! do beta = 1, nV
! do b = 1, nV
! do a = 1, nV
! B1(a,b,beta) = cc_space_v_vvvv(a,b,beta,gam)
! enddo
! enddo
! enddo
! !$omp end do nowait
do i = 1, nO
!$omp do
do b = 1, nV

30
src/utils_cc/mo_integrals_cc.irp.f
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@ -99,36 +99,6 @@ subroutine gen_v_space(n1,n2,n3,n4,list1,list2,list3,list4,v)
enddo
!$OMP END PARALLEL DO
! !$OMP PARALLEL &
! !$OMP SHARED(n1,n2,n3,n4,list1,list2,list3,list4,v,cholesky_mo_transp,cholesky_ao_num,v1) &
! !$OMP PRIVATE(i1,i2,i3,i4,idx1,idx2,idx3,idx4,k,buffer,v2)&
! !$OMP DEFAULT(NONE)
! allocate(buffer(n1,n3,n2), v2(cholesky_ao_num,n2))
! !$OMP DO
! do i4 = 1, n4
! idx4 = list4(i4)
! do i2=1,n2
! idx2 = list2(i2)
! do k=1,cholesky_ao_num
! v2(k,i2) = cholesky_mo_transp(k,idx2,idx4)
! enddo
! enddo
! call dgemm('T','N', n1*n3, n2, cholesky_ao_num, 1.d0, &
! v1, cholesky_ao_num, &
! v2, cholesky_ao_num, 0.d0, buffer, n1*n3)
! do i3 = 1, n3
! do i2 = 1, n2
! do i1 = 1, n1
! v(i1,i2,i3,i4) = buffer(i1,i3,i2)
! enddo
! enddo
! enddo
! enddo
! !$OMP END DO
! deallocate(buffer, v2)
! !$OMP END PARALLEL
! deallocate(v1)
else
double precision :: get_two_e_integral