From 3b101c0b8ada34c799ba33f6e518306e3bb5e441 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 22 Jun 2016 23:18:21 +0200 Subject: [PATCH] Removed useless things from EZFIO --- ezfio_config/qmc.config | 3 --- src/det.irp.f | 20 +++----------------- src/ezfio_interface.irp.f | 2 -- 3 files changed, 3 insertions(+), 22 deletions(-) diff --git a/ezfio_config/qmc.config b/ezfio_config/qmc.config index 29aaac9..73812d1 100644 --- a/ezfio_config/qmc.config +++ b/ezfio_config/qmc.config @@ -11,9 +11,6 @@ mo_basis mo_tot_num integer mo_coef real (ao_basis_ao_num,mo_basis_mo_tot_num) mo_classif character (mo_basis_mo_tot_num) - mo_closed_num integer =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'c') - mo_active_num integer =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'a') - mo_virtual_num integer =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'v') mo_energy real (mo_basis_mo_tot_num) mo_occ real (mo_basis_mo_tot_num) mo_symmetry character*(8) (mo_basis_mo_tot_num) diff --git a/src/det.irp.f b/src/det.irp.f index c920099..0982d07 100644 --- a/src/det.irp.f +++ b/src/det.irp.f @@ -241,7 +241,6 @@ subroutine det_update3(n,LDS,m,l,S,S_inv,d) double precision,intent(inout) :: d ! Det(S) integer :: i - !DIR$ VECTOR ALIGNED do i=1,3 S(i,l) = m(i) enddo @@ -323,7 +322,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d) integer :: i,j double precision :: zj, zj1, zj2, zj3 - !DIR$ VECTOR ALIGNED !DIR$ NOPREFETCH !DIR$ SIMD NOVECREMAINDER do i=1,$n @@ -368,7 +366,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d) z(j+3) = zj3 enddo - !DIR$ VECTOR ALIGNED !DIR$ NOPREFETCH !DIR$ SIMD FIRSTPRIVATE(d_inv) NOVECREMAINDER do i=1,$n @@ -456,9 +453,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d) integer :: i,j double precision :: zj, zj1, zj2, zj3 - !DIR$ VECTOR ALIGNED - !DIR$ NOPREFETCH - !DIR$ SIMD NOVECREMAINDER do i=1,$n u(i) = m(i) - S(i,l) enddo @@ -510,7 +504,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d) enddo z($n) = zj + S_inv($n,$n)*u($n) - !DIR$ VECTOR ALIGNED !DIR$ NOPREFETCH !DIR$ SIMD FIRSTPRIVATE(d_inv) NOVECREMAINDER do i=1,$n @@ -613,7 +606,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d) integer :: i,j double precision :: zj, zj1, zj2, zj3 - !DIR$ VECTOR ALIGNED !DIR$ NOPREFETCH !DIR$ SIMD NOVECREMAINDER do i=1,$n @@ -646,7 +638,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d) zj2 = 0.d0 zj3 = 0.d0 !DIR$ VECTOR ALIGNED - !DIR$ SIMD REDUCTION(+:zj,zj1,zj2,zj3) + !DIR$ SIMD REDUCTION(+:zj,zj1,zj2,zj3) NOVECREMAINDER do i=1,$n-2 zj = zj + S_inv(i,j )*u(i) zj1 = zj1 + S_inv(i,j+1)*u(i) @@ -678,7 +670,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d) z(j+1) = zj1 + S_inv($n-1,j+1)*u($n-1) z(j+1) = z(j+1) + S_inv($n,j+1)*u($n) - !DIR$ VECTOR ALIGNED !DIR$ NOPREFETCH !DIR$ SIMD FIRSTPRIVATE(d_inv) NOVECREMAINDER do i=1,$n @@ -692,7 +683,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d) zj2 = z(i+2) zj3 = z(i+3) !DIR$ VECTOR ALIGNED - !DIR$ SIMD FIRSTPRIVATE(lambda,z,zj1,zj2,zj3) + !DIR$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3) NOVECREMAINDER do j=1,$n-2 S_inv(j,i ) = S_inv(j,i )*lambda -zj *w(j) S_inv(j,i+1) = S_inv(j,i+1)*lambda -zj1*w(j) @@ -788,7 +779,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d) integer :: i,j double precision :: zj, zj1, zj2, zj3 - !DIR$ VECTOR ALIGNED + !DIR$ SIMD do i=1,$n u(i) = m(i) - S(i,l) @@ -864,7 +855,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d) z(j+2) = z(j+2) + S_inv($n-1,j+2)*u($n-1) z(j+2) = z(j+2) + S_inv($n,j+2)*u($n) - !DIR$ VECTOR ALIGNED !DIR$ NOPREFETCH !DIR$ SIMD FIRSTPRIVATE(d_inv) do i=1,$n @@ -982,9 +972,7 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d) integer :: i,j,n4 double precision :: zl - !DIR$ VECTOR ALIGNED !DIR$ NOPREFETCH - !DIR$ SIMD do i=1,n u(i) = m(i) - S(i,l) enddo @@ -1042,7 +1030,6 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d) z(j ) = zj enddo - !DIR$ VECTOR ALIGNED !DIR$ NOPREFETCH !DIR$ SIMD FIRSTPRIVATE(d_inv) do i=1,n @@ -1050,7 +1037,6 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d) S(i,l) = m(i) enddo - !DIR$ VECTOR ALIGNED !DIR$ NOPREFETCH !DIR$ SIMD FIRSTPRIVATE(d_inv) do i=1,n diff --git a/src/ezfio_interface.irp.f b/src/ezfio_interface.irp.f index 08c9cfe..bf537a8 100644 --- a/src/ezfio_interface.irp.f +++ b/src/ezfio_interface.irp.f @@ -52,8 +52,6 @@ data = [ \ data_no_set = [\ ("mo_basis_mo_tot_num" , "integer" , ""), -("mo_basis_mo_active_num" , "integer" , ""), -("mo_basis_mo_closed_num" , "integer" , ""), ("pseudo_ao_pseudo_grid" , "double precision" , "(ao_num,pseudo_lmax+pseudo_lmax+1,pseudo_lmax-0+1,nucl_num,pseudo_grid_size)"), ("pseudo_mo_pseudo_grid" , "double precision" , "(ao_num,pseudo_lmax+pseudo_lmax+1,pseudo_lmax-0+1,nucl_num,pseudo_grid_size)"), ("pseudo_pseudo_dz_k" , "double precision" , "(nucl_num,pseudo_klocmax)"),