From 5b94cf4ad7d1f2f32e51c866deb80f8b1af30f05 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sat, 12 Jan 2019 11:51:57 +0100 Subject: [PATCH] Cleaning --- scripts/qp_plugins | 3 - src/cipsi/selection.irp.f | 187 +------------------------------------- 2 files changed, 2 insertions(+), 188 deletions(-) diff --git a/scripts/qp_plugins b/scripts/qp_plugins index 0baf377f..54cd5eb2 100755 --- a/scripts/qp_plugins +++ b/scripts/qp_plugins @@ -127,7 +127,6 @@ def main(arguments): if arguments["create"]: m_instance = ModuleHandler([QP_SRC]) - print arguments l_children = arguments[""] name = arguments[""][0] @@ -226,7 +225,6 @@ def main(arguments): for name in l_name: - print name if name in d_local: print "{0} Is already installed".format(name) @@ -285,7 +283,6 @@ def main(arguments): for module in set(l_name_to_remove): uninstall = os.path.join(QP_SRC,module,"uninstall") - print uninstall if os.path.isfile(uninstall): subprocess.check_call([uninstall]) diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index 6aa3769b..db221f45 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -134,190 +134,6 @@ end -subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) - integer(bit_kind), intent(in) :: phasemask(N_int,2) - logical, intent(in) :: bannedOrb(mo_num) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: vect(N_states, mo_num) - integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) - integer :: i, j, k, h1, h2, p1, p2, sfix, hfix, pfix, hmob, pmob, puti - double precision :: hij - double precision, external :: get_phase_bi, mo_two_e_integral - - integer, parameter :: turn3_2(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) - integer, parameter :: turn2(2) = (/2,1/) - - if(h(0,sp) == 2) then - h1 = h(1, sp) - h2 = h(2, sp) - do i=1,3 - puti = p(i, sp) - if(bannedOrb(puti)) cycle - p1 = p(turn3_2(1,i), sp) - p2 = p(turn3_2(2,i), sp) - hij = mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2, p1, h1, h2) - hij = hij * get_phase_bi(phasemask, sp, sp, h1, p1, h2, p2, N_int) - do k=1,N_states - vect(k,puti) = vect(k,puti) + hij * coefs(k) - enddo - end do - else if(h(0,sp) == 1) then - sfix = turn2(sp) - hfix = h(1,sfix) - pfix = p(1,sfix) - hmob = h(1,sp) - do j=1,2 - puti = p(j, sp) - if(bannedOrb(puti)) cycle - pmob = p(turn2(j), sp) - hij = mo_two_e_integral(pmob, pfix, hmob, hfix) - hij = hij * get_phase_bi(phasemask, sp, sfix, hmob, pmob, hfix, pfix, N_int) - do k=1,N_states - vect(k,puti) = vect(k,puti) + hij * coefs(k) - enddo - end do - else - puti = p(1,sp) - if(.not. bannedOrb(puti)) then - sfix = turn2(sp) - p1 = p(1,sfix) - p2 = p(2,sfix) - h1 = h(1,sfix) - h2 = h(2,sfix) - hij = (mo_two_e_integral(p1,p2,h1,h2) - mo_two_e_integral(p2,p1,h1,h2)) - hij = hij * get_phase_bi(phasemask, sfix, sfix, h1, p1, h2, p2, N_int) - do k=1,N_states - vect(k,puti) = vect(k,puti) + hij * coefs(k) - enddo - end if - end if -end - - - -subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) - integer(bit_kind), intent(in) :: phasemask(N_int,2) - logical, intent(in) :: bannedOrb(mo_num) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: vect(N_states, mo_num) - integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) - integer :: i, hole, p1, p2, sh, k - logical :: ok - - logical, allocatable :: lbanned(:) - integer(bit_kind) :: det(N_int, 2) - double precision :: hij - double precision, external :: get_phase_bi, mo_two_e_integral - - allocate (lbanned(mo_num)) - lbanned = bannedOrb - sh = 1 - if(h(0,2) == 1) sh = 2 - hole = h(1, sh) - lbanned(p(1,sp)) = .true. - if(p(0,sp) == 2) lbanned(p(2,sp)) = .true. - !print *, "SPm1", sp, sh - - p1 = p(1, sp) - - if(sp == sh) then - p2 = p(2, sp) - lbanned(p2) = .true. - - - double precision :: hij_cache(mo_num,2) - call get_mo_two_e_integrals(hole,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map) - call get_mo_two_e_integrals(hole,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map) - - do i=1,hole-1 - if(lbanned(i)) cycle - hij = hij_cache(i,1)-hij_cache(i,2) - if (hij /= 0.d0) then - hij = hij * get_phase_bi(phasemask, sp, sp, i, p1, hole, p2, N_int) - do k=1,N_states - vect(k,i) = vect(k,i) + hij * coefs(k) - enddo - endif - end do - do i=hole+1,mo_num - if(lbanned(i)) cycle - hij = hij_cache(i,2)-hij_cache(i,1) - if (hij /= 0.d0) then - hij = hij * get_phase_bi(phasemask, sp, sp, hole, p1, i, p2, N_int) - do k=1,N_states - vect(k,i) = vect(k,i) + hij * coefs(k) - enddo - endif - end do - - call apply_particle(mask, sp, p2, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - do k=1,N_states - vect(k,p2) = vect(k,p2) + hij * coefs(k) - enddo - else - p2 = p(1, sh) - call get_mo_two_e_integrals(hole,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map) - do i=1,mo_num - if(lbanned(i)) cycle - hij = hij_cache(i,1) - if (hij /= 0.d0) then - hij = hij * get_phase_bi(phasemask, sp, sh, i, p1, hole, p2, N_int) - do k=1,N_states - vect(k,i) = vect(k,i) + hij * coefs(k) - enddo - endif - end do - end if - deallocate(lbanned) - - call apply_particle(mask, sp, p1, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - do k=1,N_states - vect(k,p1) = vect(k,p1) + hij * coefs(k) - enddo -end - - -subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) - integer(bit_kind), intent(in) :: phasemask(N_int,2) - logical, intent(in) :: bannedOrb(mo_num) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: vect(N_states, mo_num) - integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) - integer :: i,k - logical :: ok - - logical, allocatable :: lbanned(:) - integer(bit_kind) :: det(N_int, 2) - double precision :: hij - - allocate(lbanned(mo_num)) - lbanned = bannedOrb - lbanned(p(1,sp)) = .true. - do i=1,mo_num - if(lbanned(i)) cycle - call apply_particle(mask, sp, i, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - do k=1,N_states - vect(k,i) = vect(k,i) + hij * coefs(k) - enddo - end do - deallocate(lbanned) -end - subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,variance,norm,buf,subset,csubset) use bitmasks @@ -354,6 +170,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d integer(bit_kind), allocatable:: preinteresting_det(:,:,:) double precision :: rss double precision, external :: memory_of_double, memory_of_int + rss = memory_of_int( (8*N_int+5)*N_det + N_det_alpha_unique + 4*N_int*N_det_selectors) rss += memory_of_double(mo_num*mo_num*(N_states+1)) call check_mem(rss,irp_here) @@ -656,7 +473,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d maskInd = maskInd + 1 if(mod(maskInd, csubset) == (subset-1)) then - + call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting) if(fullMatch) cycle