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Updated to zeromq 4.1.4

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This commit is contained in:
Anthony Scemama 2016-06-06 10:12:20 +02:00
parent 16ac743aac
commit ac3f5f9893
2 changed files with 20 additions and 8 deletions
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2
configure vendored
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@ -142,7 +142,7 @@ ezfio = Info(
default_path=join(QP_ROOT_INSTALL, "EZFIO"))
zeromq = Info(
url='http://download.zeromq.org/zeromq-4.0.7.tar.gz',
url='https://github.com/zeromq/zeromq4-1/releases/download/v4.1.4/zeromq-4.1.4.tar.gz',
description=' ZeroMQ',
default_path=join(QP_ROOT_LIB, "libzmq.a"))

26
src/Determinants/s2.irp.f
View File

@ -234,7 +234,7 @@ subroutine get_uJ_s2_uI(psi_keys_tmp,psi_coefs_tmp,n,nmax_coefs,nmax_keys,s2,nst
do jj = 1, nstates
accu = 0.d0
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE (i,j,kk,idx,tmp,s2_tmp) &
!$OMP PRIVATE (i,j,kk,idx,tmp,s2_tmp,accu) &
!$OMP SHARED (ll,jj,psi_keys_tmp,psi_coefs_tmp,N_int,n,nstates) &
!$OMP REDUCTION(+:accu)
allocate(idx(0:n))
@ -301,13 +301,19 @@ subroutine diagonalize_s2_betweenstates(keys_tmp,psi_coefs_inout,n,nmax_keys,nma
print*,''
print*,'nstates = ',nstates
allocate(s2(nstates,nstates),overlap(nstates,nstates))
!$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE) &
!$OMP PRIVATE(i,j) SHARED(overlap,psi_coefs_inout,nstates,n)
do i = 1, nstates
overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
do j = i+1, nstates
overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)
overlap(j,i) = overlap(i,j)
if (i == j) then
overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
else
overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)
overlap(j,i) = overlap(i,j)
endif
enddo
enddo
!$OMP END PARALLEL
print*,'Overlap matrix in the basis of the states considered'
do i = 1, nstates
write(*,'(10(F16.10,X))')overlap(i,:)
@ -315,13 +321,19 @@ subroutine diagonalize_s2_betweenstates(keys_tmp,psi_coefs_inout,n,nmax_keys,nma
call ortho_lowdin(overlap,size(overlap,1),nstates,psi_coefs_inout,size(psi_coefs_inout,1),n)
print*,'passed ortho'
!$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE) &
!$OMP PRIVATE(i,j) SHARED(overlap,psi_coefs_inout,nstates,n)
do i = 1, nstates
overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
do j = i+1, nstates
overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)
overlap(j,i) = overlap(i,j)
if (i == j) then
overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
else
overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)
overlap(j,i) = overlap(i,j)
endif
enddo
enddo
!$OMP END PARALLEL
print*,'Overlap matrix in the basis of the Lowdin orthonormalized states '
do i = 1, nstates
write(*,'(10(F16.10,X))')overlap(i,:)