diff --git a/Makefile b/Makefile index 3d196585..a59dac50 100644 --- a/Makefile +++ b/Makefile @@ -92,3 +92,7 @@ ocaml/Qptypes.ml: @sleep 1 QPACKAGE_ROOT=$$PWD ./scripts/install_ocaml.sh | tee install_ocaml.log +veryclean: + rm -f EZFIO + $(MAKE) EZFIO + $(MAKE) -C src veryclean diff --git a/src/Bitmask/bitmask_cas_routines.irp.f b/src/Bitmask/bitmask_cas_routines.irp.f index a2e8ef08..776d4546 100644 --- a/src/Bitmask/bitmask_cas_routines.irp.f +++ b/src/Bitmask/bitmask_cas_routines.irp.f @@ -214,13 +214,13 @@ logical function is_a_two_holes_two_particles(key_in) integer :: i,i_diff i_diff = 0 if(N_int == 1)then - i_diff = i_diff + & + i_diff = i_diff & + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) ) & + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) ) & + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) else if(N_int == 2)then - i_diff = i_diff + & + i_diff = i_diff & + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) ) & + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) ) & + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & @@ -231,7 +231,7 @@ logical function is_a_two_holes_two_particles(key_in) + popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) else if(N_int == 3)then - i_diff = i_diff + & + i_diff = i_diff & + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) ) & + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) ) & + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & @@ -245,7 +245,7 @@ logical function is_a_two_holes_two_particles(key_in) + popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) & + popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) else if(N_int == 4)then - i_diff = i_diff + & + i_diff = i_diff & + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) ) & + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) ) & + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & @@ -263,7 +263,7 @@ logical function is_a_two_holes_two_particles(key_in) + popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) & + popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) else if(N_int == 5)then - i_diff = i_diff + & + i_diff = i_diff & + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) ) & + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) ) & + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & @@ -285,7 +285,7 @@ logical function is_a_two_holes_two_particles(key_in) + popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) & + popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) else if(N_int == 6)then - i_diff = i_diff + & + i_diff = i_diff & + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) ) & + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) ) & + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & @@ -311,7 +311,7 @@ logical function is_a_two_holes_two_particles(key_in) + popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) & + popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) ) else if(N_int == 7)then - i_diff = i_diff + & + i_diff = i_diff & + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) ) & + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) ) & + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & @@ -341,7 +341,7 @@ logical function is_a_two_holes_two_particles(key_in) + popcnt( iand( iand( xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1))), virt_bitmask(7,1) ), virt_bitmask(7,1)) ) & + popcnt( iand( iand( xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1))), virt_bitmask(7,2) ), virt_bitmask(7,2)) ) else if(N_int == 8)then - i_diff = i_diff + & + i_diff = i_diff & + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) ) & + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) ) & + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & @@ -378,7 +378,7 @@ logical function is_a_two_holes_two_particles(key_in) else do i = 1, N_int - i_diff = i_diff + & + i_diff = i_diff & + popcnt( xor( iand(inact_bitmask(i,1), xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1)))), inact_bitmask(i,1)) ) & + popcnt( xor( iand(inact_bitmask(i,2), xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1)))), inact_bitmask(i,2)) ) & + popcnt( iand( iand( xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1))), virt_bitmask(i,1) ), virt_bitmask(i,1)) ) & diff --git a/src/Dets/save_for_casino.irp.f b/src/Dets/save_for_casino.irp.f index 0c18d1e2..631f79bd 100644 --- a/src/Dets/save_for_casino.irp.f +++ b/src/Dets/save_for_casino.irp.f @@ -4,6 +4,7 @@ subroutine save_casino character*(128) :: message integer :: getUnitAndOpen, iunit integer, allocatable :: itmp(:) + integer :: n_ao_new real, allocatable :: rtmp(:) PROVIDE ezfio_filename @@ -75,7 +76,8 @@ subroutine save_casino icount += 2*ao_l(i)+1 endif enddo - write(iunit,*) icount + n_ao_new = icount + write(iunit,*) n_ao_new write(iunit,'(A)') 'Number of Gaussian primitives per primitive cell' allocate(itmp(ao_num)) integer :: l @@ -175,6 +177,89 @@ subroutine save_casino write(iunit,'(A)') + write(iunit,'(A)') 'MULTIDETERMINANT INFORMATION' + write(iunit,'(A)') '----------------------------' + write(iunit,'(A)') 'GS' + write(iunit,'(A)') 'ORBITAL COEFFICIENTS' + write(iunit,'(A)') '------------------------' + + ! Transformation cartesian -> spherical + double precision :: tf2(6,5), tf3(10,7), tf4(15,9) + integer :: check2(3,6), check3(3,10), check4(3,15) + check2(:,1) = (/ 2, 0, 0 /) + check2(:,2) = (/ 1, 1, 0 /) + check2(:,3) = (/ 1, 0, 1 /) + check2(:,4) = (/ 0, 2, 0 /) + check2(:,5) = (/ 0, 1, 1 /) + check2(:,6) = (/ 0, 0, 2 /) + + check3(:,1) = (/ 3, 0, 0 /) + check3(:,2) = (/ 2, 1, 0 /) + check3(:,3) = (/ 2, 0, 1 /) + check3(:,4) = (/ 1, 2, 0 /) + check3(:,5) = (/ 1, 1, 1 /) + check3(:,6) = (/ 1, 0, 2 /) + check3(:,7) = (/ 0, 3, 0 /) + check3(:,8) = (/ 0, 2, 1 /) + check3(:,9) = (/ 0, 1, 2 /) + check3(:,10) = (/ 0, 0, 3 /) + + check4(:,1) = (/ 4, 0, 0 /) + check4(:,2) = (/ 3, 1, 0 /) + check4(:,3) = (/ 3, 0, 1 /) + check4(:,4) = (/ 2, 2, 0 /) + check4(:,5) = (/ 2, 1, 1 /) + check4(:,6) = (/ 2, 0, 2 /) + check4(:,7) = (/ 1, 3, 0 /) + check4(:,8) = (/ 1, 2, 1 /) + check4(:,9) = (/ 1, 1, 2 /) + check4(:,10) = (/ 1, 0, 3 /) + check4(:,11) = (/ 0, 4, 0 /) + check4(:,12) = (/ 0, 3, 1 /) + check4(:,13) = (/ 0, 2, 2 /) + check4(:,14) = (/ 0, 1, 3 /) + check4(:,15) = (/ 0, 0, 4 /) + +! tf2 = (/ +! -0.5, 0, 0, -0.5, 0, 1.0, & +! 0, 0, 1.0, 0, 0, 0, & +! 0, 0, 0, 0, 1.0, 0, & +! 0.86602540378443864676, 0, 0, -0.86602540378443864676, 0, 0, & +! 0, 1.0, 0, 0, 0, 0, & +! /) +! tf3 = (/ +! 0, 0, -0.67082039324993690892, 0, 0, 0, 0, -0.67082039324993690892, 0, 1.0, & +! -0.61237243569579452455, 0, 0, -0.27386127875258305673, 0, 1.0954451150103322269, 0, 0, 0, 0, & +! 0, -0.27386127875258305673, 0, 0, 0, 0, -0.61237243569579452455, 0, 1.0954451150103322269, 0, & +! 0, 0, 0.86602540378443864676, 0, 0, 0, 0, -0.86602540378443864676, 0, 0, & +! 0, 0, 0, 0, 1.0, 0, 0, 0, 0, 0, & +! 0.790569415042094833, 0, 0, -1.0606601717798212866, 0, 0, 0, 0, 0, 0, & +! 0, 1.0606601717798212866, 0, 0, 0, 0, -0.790569415042094833, 0, 0, 0, & +! /) +! tf4 = (/ +! 0.375, 0, 0, 0.21957751641341996535, 0, -0.87831006565367986142, 0, 0, 0, 0, 0.375, 0, -0.87831006565367986142, 0, 1.0, & +! 0, 0, -0.89642145700079522998, 0, 0, 0, 0, -0.40089186286863657703, 0, 1.19522860933439364, 0, 0, 0, 0, 0, & +! 0, 0, 0, 0, -0.40089186286863657703, 0, 0, 0, 0, 0, 0, -0.89642145700079522998, 0, 1.19522860933439364, 0, & +! -0.5590169943749474241, 0, 0, 0, 0, 0.9819805060619657157, 0, 0, 0, 0, 0.5590169943749474241, 0, -0.9819805060619657157, 0, 0, & +! 0, -0.42257712736425828875, 0, 0, 0, 0, -0.42257712736425828875, 0, 1.1338934190276816816, 0, 0, 0, 0, 0, 0, & +! 0, 0, 0.790569415042094833, 0, 0, 0, 0, -1.0606601717798212866, 0, 0, 0, 0, 0, 0, 0, & +! 0, 0, 0, 0, 1.0606601717798212866, 0, 0, 0, 0, 0, 0, -0.790569415042094833, 0, 0, 0, & +! 0.73950997288745200532, 0, 0, -1.2990381056766579701, 0, 0, 0, 0, 0, 0, 0.73950997288745200532, 0, 0, 0, 0, & +! 0, 1.1180339887498948482, 0, 0, 0, 0, -1.1180339887498948482, 0, 0, 0, 0, 0, 0, 0, 0, & +! /) +! + + + allocate(rtmp(ao_num*mo_tot_num)) + l=0 + do i=1,mo_tot_num + do j=1,ao_num + l += 1 + rtmp(l) = mo_coef(j,i) + enddo + enddo + write(iunit,'(4(1PE20.13))') rtmp(1:l) + deallocate(rtmp) close(iunit) end diff --git a/src/Full_CI/H_apply.irp.f b/src/Full_CI/H_apply.irp.f index deabdf01..213cc9fd 100644 --- a/src/Full_CI/H_apply.irp.f +++ b/src/Full_CI/H_apply.irp.f @@ -11,27 +11,27 @@ s.set_perturbation("epstein_nesbet_2x2") print s - -s = H_apply("FCI_mono") -s.set_selection_pt2("epstein_nesbet_2x2") -s.unset_double_excitations() -print s +if False: + s = H_apply("FCI_mono") + s.set_selection_pt2("epstein_nesbet_2x2") + s.unset_double_excitations() + print s -s = H_apply("select_mono_delta_rho") -s.unset_double_excitations() -s.set_selection_pt2("delta_rho_one_point") -print s + s = H_apply("select_mono_delta_rho") + s.unset_double_excitations() + s.set_selection_pt2("delta_rho_one_point") + print s + + s = H_apply("pt2_mono_delta_rho") + s.unset_double_excitations() + s.set_perturbation("delta_rho_one_point") + print s s = H_apply("select_mono_di_delta_rho") s.set_selection_pt2("delta_rho_one_point") print s -s = H_apply("pt2_mono_delta_rho") -s.unset_double_excitations() -s.set_perturbation("delta_rho_one_point") -print s - s = H_apply("pt2_mono_di_delta_rho") s.set_perturbation("delta_rho_one_point") print s diff --git a/src/Makefile.config.gfortran b/src/Makefile.config.gfortran index 20ac45fd..b4421899 100644 --- a/src/Makefile.config.gfortran +++ b/src/Makefile.config.gfortran @@ -3,10 +3,12 @@ PROFILE =0 DEBUG = 0 IRPF90_FLAGS= -FC = gfortran -ffree-line-length-none -FCFLAGS= -FCFLAGS+= -O2 -MKL=-L /opt/intel/composerxe/mkl/lib/intel64/ -lmkl_gf_lp64 -lmkl_core -lmkl_gnu_thread -fopenmp +FC = gfortran -ffree-line-length-none -march=native +FCFLAGS= -ffast-math +FCFLAGS+= -Ofast +MKL=-lblas -llapack +# Uncomment to use gfortan with MKL +#MKL=-L /opt/intel/composerxe/mkl/lib/intel64/ -lmkl_gf_lp64 -lmkl_core -lmkl_gnu_thread -fopenmp ifeq ($(PROFILE),1) FC += -p -g diff --git a/src/Properties/need.irp.f b/src/Properties/need.irp.f index eb4dfe34..22cb6a48 100644 --- a/src/Properties/need.irp.f +++ b/src/Properties/need.irp.f @@ -132,7 +132,7 @@ ! double precision function gammp(a,x) implicit double precision (a-h,o-z) - if(x.lt.0..or.a.le.0.)pause + if(x.lt.0..or.a.le.0.)stop 'error in gammp' if(x.lt.a+1.)then call gser(gammp,a,x,gln) else @@ -169,7 +169,7 @@ parameter (itmax=100,eps=3.e-7) gln=gammln(a) if(x.le.0.)then - if(x.lt.0.)pause + if(x.lt.0.) stop 'error in gser' gamser=0. return endif @@ -182,7 +182,7 @@ sum=sum+del if(abs(del).lt.abs(sum)*eps)go to 1 11 continue - pause 'a too large, itmax too small' + stop 'a too large, itmax too small' 1 gamser=sum*exp(-x+a*log(x)-gln) return end @@ -233,7 +233,7 @@ gold=g endif 11 continue - pause 'a too large, itmax too small' + stop 'a too large, itmax too small' 1 gammcf=exp(-x+a*log(x)-gln)*g return end diff --git a/src/Utils/abort.irp.f b/src/Utils/abort.irp.f index e915202e..4abf1a01 100644 --- a/src/Utils/abort.irp.f +++ b/src/Utils/abort.irp.f @@ -17,16 +17,13 @@ BEGIN_PROVIDER [ logical, abort_here ] END_PROVIDER subroutine trap_signals - use ifport implicit none BEGIN_DOC ! What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine. END_DOC integer, external :: catch_signal - integer :: err, flag integer, parameter :: sigusr2 = 12 - flag = -1 - err = signal (sigusr2, catch_signal, flag) + call signal (sigusr2, catch_signal) end subroutine trap_signals integer function catch_signal(signum) diff --git a/src/Utils/progress.irp.f b/src/Utils/progress.irp.f index bb74db06..129748f2 100644 --- a/src/Utils/progress.irp.f +++ b/src/Utils/progress.irp.f @@ -38,12 +38,11 @@ end progress_title = '' progress_active = .False. progress_timeout = 1 - open (unit=0, carriagecontrol='fortran') +! open (unit=0, carriagecontrol='fortran') END_PROVIDER recursive subroutine run_progress - use ifport implicit none BEGIN_DOC ! Display a progress bar with documentation of what is happening @@ -70,8 +69,7 @@ recursive subroutine run_progress bar(49+k:49+k)="=" enddo write(unit=0,fmt="(a1,a1,a75)") '+',char(13), bar - integer :: istat - istat = alarm(progress_timeout,run_progress) + call alarm(progress_timeout,run_progress) endif end