diff --git a/config/gfortran_debug.cfg b/config/gfortran_debug.cfg index 4e0d4c86..8a7ce9b8 100644 --- a/config/gfortran_debug.cfg +++ b/config/gfortran_debug.cfg @@ -11,7 +11,7 @@ # [COMMON] FC : gfortran -g -ffree-line-length-none -I . -LAPACK_LIB : -Wl,--start-group /usr/local/intel_new/2016_3/compilers_and_libraries/../mkl/lib/intel64/libmkl_gf_lp64.a /usr/local/intel_new/2016_3/compilers_and_libraries/../mkl/lib/intel64/libmkl_gnu_thread.a /usr/local/intel_new/2016_3/compilers_and_libraries/../mkl/lib/intel64/libmkl_core.a -Wl,--end-group -lgomp -lpthread -lm -ldl +LAPACK_LIB : -lblas -llapack IRPF90 : irpf90 IRPF90_FLAGS : --ninja --align=32 --assert diff --git a/plugins/CAS_SD_ZMQ/selection.irp.f b/plugins/CAS_SD_ZMQ/selection.irp.f index eb782cb3..b42116bd 100644 --- a/plugins/CAS_SD_ZMQ/selection.irp.f +++ b/plugins/CAS_SD_ZMQ/selection.irp.f @@ -1,28 +1,6 @@ use bitmasks -double precision function integral8(i,j,k,l) - implicit none - - integer, intent(in) :: i,j,k,l - double precision, external :: get_mo_bielec_integral - integer :: ii - ii = l-mo_integrals_cache_min - ii = ior(ii, k-mo_integrals_cache_min) - ii = ior(ii, j-mo_integrals_cache_min) - ii = ior(ii, i-mo_integrals_cache_min) - if (iand(ii, -64) /= 0) then - integral8 = get_mo_bielec_integral(i,j,k,l,mo_integrals_map) - else - ii = l-mo_integrals_cache_min - ii = ior( ishft(ii,6), k-mo_integrals_cache_min) - ii = ior( ishft(ii,6), j-mo_integrals_cache_min) - ii = ior( ishft(ii,6), i-mo_integrals_cache_min) - integral8 = mo_integrals_cache(ii) - endif -end function - - BEGIN_PROVIDER [ integer(1), psi_phasemask, (N_int*bit_kind_size, 2, N_det)] use bitmasks implicit none @@ -287,7 +265,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) integer :: i, j, h1, h2, p1, p2, sfix, hfix, pfix, hmob, pmob, puti double precision :: hij - double precision, external :: get_phase_bi, integral8 + double precision, external :: get_phase_bi, mo_bielec_integral integer, parameter :: turn3_2(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) integer, parameter :: turn2(2) = (/2,1/) @@ -300,7 +278,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) if(bannedOrb(puti)) cycle p1 = p(turn3_2(1,i), sp) p2 = p(turn3_2(2,i), sp) - hij = integral8(p1, p2, h1, h2) - integral8(p2, p1, h1, h2) + hij = mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2, p1, h1, h2) hij *= get_phase_bi(phasemask, sp, sp, h1, p1, h2, p2) vect(:, puti) += hij * coefs end do @@ -313,7 +291,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) puti = p(j, sp) if(bannedOrb(puti)) cycle pmob = p(turn2(j), sp) - hij = integral8(pfix, pmob, hfix, hmob) + hij = mo_bielec_integral(pfix, pmob, hfix, hmob) hij *= get_phase_bi(phasemask, sp, sfix, hmob, pmob, hfix, pfix) vect(:, puti) += hij * coefs end do @@ -325,7 +303,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) p2 = p(2,sfix) h1 = h(1,sfix) h2 = h(2,sfix) - hij = (integral8(p1,p2,h1,h2) - integral8(p2,p1,h1,h2)) + hij = (mo_bielec_integral(p1,p2,h1,h2) - mo_bielec_integral(p2,p1,h1,h2)) hij *= get_phase_bi(phasemask, sfix, sfix, h1, p1, h2, p2) vect(:, puti) += hij * coefs end if @@ -348,7 +326,7 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) logical :: ok, lbanned(mo_tot_num) integer(bit_kind) :: det(N_int, 2) double precision :: hij - double precision, external :: get_phase_bi, integral8 + double precision, external :: get_phase_bi, mo_bielec_integral lbanned = bannedOrb sh = 1 @@ -366,13 +344,13 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) do i=1,hole-1 if(lbanned(i)) cycle - hij = (integral8(p1, p2, i, hole) - integral8(p2, p1, i, hole)) + hij = (mo_bielec_integral(p1, p2, i, hole) - mo_bielec_integral(p2, p1, i, hole)) hij *= get_phase_bi(phasemask, sp, sp, i, p1, hole, p2) vect(:,i) += hij * coefs end do do i=hole+1,mo_tot_num if(lbanned(i)) cycle - hij = (integral8(p1, p2, hole, i) - integral8(p2, p1, hole, i)) + hij = (mo_bielec_integral(p1, p2, hole, i) - mo_bielec_integral(p2, p1, hole, i)) hij *= get_phase_bi(phasemask, sp, sp, hole, p1, i, p2) vect(:,i) += hij * coefs end do @@ -384,7 +362,7 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) p2 = p(1, sh) do i=1,mo_tot_num if(lbanned(i)) cycle - hij = integral8(p1, p2, i, hole) + hij = mo_bielec_integral(p1, p2, i, hole) hij *= get_phase_bi(phasemask, sp, sh, i, p1, hole, p2) vect(:,i) += hij * coefs end do @@ -787,7 +765,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) integer, intent(in) :: h(0:2,2), p(0:4,2), sp - double precision, external :: get_phase_bi, integral8 + double precision, external :: get_phase_bi, mo_bielec_integral integer :: i, j, tip, ma, mi, puti, putj integer :: h1, h2, p1, p2, i1, i2 @@ -822,7 +800,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) h1 = h(1, ma) h2 = h(2, ma) - hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) + hij = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) if(ma == 1) then mat(:, putj, puti) += coefs * hij else @@ -841,7 +819,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) h1 = h(1,1) h2 = h(1,2) - hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) + hij = mo_bielec_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) mat(:, puti, putj) += coefs * hij end do end do @@ -861,7 +839,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) i2 = turn2d(2, i, j) p1 = p(i1, ma) p2 = p(i2, ma) - hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) + hij = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) mat(:, puti, putj) += coefs * hij end do end do @@ -875,7 +853,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) if(banned(puti,putj,1)) cycle p2 = p(i, ma) - hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2) + hij = mo_bielec_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2) mat(:, min(puti, putj), max(puti, putj)) += coefs * hij end do else ! tip == 4 @@ -886,7 +864,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) p2 = p(2, mi) h1 = h(1, mi) h2 = h(2, mi) - hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2) + hij = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2) mat(:, puti, putj) += coefs * hij end if end if @@ -905,7 +883,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) double precision, intent(in) :: coefs(N_states) double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) double precision :: hij, tmp_row(N_states, mo_tot_num), tmp_row2(N_states, mo_tot_num) - double precision, external :: get_phase_bi, integral8 + double precision, external :: get_phase_bi, mo_bielec_integral logical :: lbanned(mo_tot_num, 2), ok integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j, hfix, pfix, h1, h2, p1, p2, ib @@ -944,12 +922,12 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) tmp_row = 0d0 do putj=1, hfix-1 if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle - hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) + hij = (mo_bielec_integral(p1, p2, putj, hfix)-mo_bielec_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) tmp_row(1:N_states,putj) += hij * coefs(1:N_states) end do do putj=hfix+1, mo_tot_num if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle - hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) + hij = (mo_bielec_integral(p1, p2, hfix, putj)-mo_bielec_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) tmp_row(1:N_states,putj) += hij * coefs(1:N_states) end do @@ -969,13 +947,13 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) !p1 fixed putj = p1 if(.not. banned(putj,puti,bant)) then - hij = integral8(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix) + hij = mo_bielec_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix) tmp_row(:,puti) += hij * coefs end if putj = p2 if(.not. banned(putj,puti,bant)) then - hij = integral8(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix) + hij = mo_bielec_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix) tmp_row2(:,puti) += hij * coefs end if end do @@ -997,12 +975,12 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) tmp_row = 0d0 do putj=1,hfix-1 if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle - hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) + hij = (mo_bielec_integral(p1, p2, putj, hfix)-mo_bielec_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) tmp_row(:,putj) += hij * coefs end do do putj=hfix+1,mo_tot_num if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle - hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) + hij = (mo_bielec_integral(p1, p2, hfix, putj)-mo_bielec_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) tmp_row(:,putj) += hij * coefs end do @@ -1020,13 +998,13 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) if(lbanned(puti,ma)) cycle putj = p2 if(.not. banned(puti,putj,1)) then - hij = integral8(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1) + hij = mo_bielec_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1) tmp_row(:,puti) += hij * coefs end if putj = p1 if(.not. banned(puti,putj,1)) then - hij = integral8(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2) + hij = mo_bielec_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2) tmp_row2(:,puti) += hij * coefs end if end do @@ -1077,7 +1055,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) integer :: i, j, s, h1, h2, p1, p2, puti, putj double precision :: hij, phase - double precision, external :: get_phase_bi, integral8 + double precision, external :: get_phase_bi, mo_bielec_integral logical :: ok integer :: bant @@ -1096,7 +1074,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) call apply_particles(mask, 1,p1,2,p2, det, ok, N_int) call i_h_j(gen, det, N_int, hij) else - hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) + hij = mo_bielec_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) end if mat(:, p1, p2) += coefs(:) * hij @@ -1114,7 +1092,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int) call i_h_j(gen, det, N_int, hij) else - hij = (integral8(p1, p2, puti, putj) - integral8(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2) + hij = (mo_bielec_integral(p1, p2, puti, putj) - mo_bielec_integral(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2) end if mat(:, puti, putj) += coefs(:) * hij end do