diff --git a/scripts/module/create_Makefile_depend.sh b/scripts/module/create_Makefile_depend.sh index 56e1c5e0..2485bb97 100755 --- a/scripts/module/create_Makefile_depend.sh +++ b/scripts/module/create_Makefile_depend.sh @@ -23,12 +23,12 @@ DEPS="$NEEDED_MODULES" for M in ${DEPS} do # X is the list of external source files - X=$(grep 'SRC=' "${QPACKAGE_ROOT}/src/${M}/Makefile" 2>/dev/null |cut -d '=' -f 2) + X=$(grep '^SRC=' "${QPACKAGE_ROOT}/src/${M}/Makefile" 2>/dev/null |cut -d '=' -f 2) for f in ${X} do SRC+=" ${M}/${f}" done - X=$(grep 'OBJ=' "${QPACKAGE_ROOT}/src/${M}/Makefile" 2>/dev/null |cut -d '=' -f 2) + X=$(grep '^OBJ=' "${QPACKAGE_ROOT}/src/${M}/Makefile" 2>/dev/null |cut -d '=' -f 2) for f in ${X} do OBJ+=" IRPF90_temp/${M}/${f/IRPF90_temp//}" diff --git a/src/AOs/dimensions_integrals.irp.f b/src/AOs/dimensions_integrals.irp.f index 635e1a0e..d1beea61 100644 --- a/src/AOs/dimensions_integrals.irp.f +++ b/src/AOs/dimensions_integrals.irp.f @@ -3,7 +3,7 @@ implicit none integer :: n_pt_sup integer :: prim_power_l_max - include 'constants.F' + include 'include/constants.F' prim_power_l_max = maxval(ao_power) n_pt_max_integrals = 24 * prim_power_l_max + 4 n_pt_max_i_x = 8 * prim_power_l_max diff --git a/src/Determinants/Makefile b/src/Determinants/Makefile index 092d879d..51375558 100644 --- a/src/Determinants/Makefile +++ b/src/Determinants/Makefile @@ -1,6 +1,7 @@ # Define here all new external source files and objects.Don't forget to prefix the # object files with IRPF90_temp/ -SRC=H_apply_template.f +#SRC=H_apply_template.f +SRC= OBJ= include $(QPACKAGE_ROOT)/src/Makefile.common diff --git a/src/Integrals_Bielec/ao_bi_integrals.irp.f b/src/Integrals_Bielec/ao_bi_integrals.irp.f index a9fc3eb1..e213c2b9 100644 --- a/src/Integrals_Bielec/ao_bi_integrals.irp.f +++ b/src/Integrals_Bielec/ao_bi_integrals.irp.f @@ -519,7 +519,7 @@ double precision function general_primitive_integral(dim, & ! Computes the integral where p,q,r,s are Gaussian primitives END_DOC integer,intent(in) :: dim - include 'constants.F' + include 'include/constants.F' double precision, intent(in) :: P_new(0:max_dim,3),P_center(3),fact_p,p,p_inv double precision, intent(in) :: Q_new(0:max_dim,3),Q_center(3),fact_q,q,q_inv integer, intent(in) :: iorder_p(3) @@ -665,7 +665,7 @@ double precision function ERI(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y, integer :: n_pt_sup double precision :: p,q,denom,coeff double precision :: I_f - include 'constants.F' + include 'include/constants.F' if(iand(a_x+b_x+c_x+d_x,1).eq.1.or.iand(a_y+b_y+c_y+d_y,1).eq.1.or.iand(a_z+b_z+c_z+d_z,1).eq.1)then ERI = 0.d0 return @@ -859,7 +859,7 @@ subroutine give_polynom_mult_center_x(P_center,Q_center,a_x,d_x,p,q,n_pt_in,pq_i integer, intent(in) :: a_x,d_x double precision, intent(in) :: P_center, Q_center double precision, intent(in) :: p,q,pq_inv,p10_1,p01_1,p10_2,p01_2,pq_inv_2 - include 'constants.F' + include 'include/constants.F' double precision,intent(out) :: d(0:max_dim) double precision :: accu accu = 0.d0 @@ -916,7 +916,7 @@ subroutine I_x1_pol_mult(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) ! recursive function involved in the bielectronic integral END_DOC integer , intent(in) :: n_pt_in - include 'constants.F' + include 'include/constants.F' double precision,intent(inout) :: d(0:max_dim) integer,intent(inout) :: nd integer, intent(in) :: a,c @@ -950,7 +950,7 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt ! recursive function involved in the bielectronic integral END_DOC integer , intent(in) :: n_pt_in - include 'constants.F' + include 'include/constants.F' double precision,intent(inout) :: d(0:max_dim) integer,intent(inout) :: nd integer, intent(in) :: a,c @@ -1036,7 +1036,7 @@ recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) ! recursive function involved in the bielectronic integral END_DOC integer , intent(in) :: n_pt_in - include 'constants.F' + include 'include/constants.F' double precision,intent(inout) :: d(0:max_dim) integer,intent(inout) :: nd integer, intent(in) :: c @@ -1090,7 +1090,7 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) ! recursive function involved in the bielectronic integral END_DOC integer , intent(in) :: n_pt_in - include 'constants.F' + include 'include/constants.F' double precision,intent(inout) :: d(0:max_dim) integer,intent(inout) :: nd integer, intent(in) :: c @@ -1152,7 +1152,7 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim) ! recursive function involved in the bielectronic integral END_DOC integer , intent(in) :: dim - include 'constants.F' + include 'include/constants.F' double precision :: d(0:max_dim) integer,intent(inout) :: nd integer, intent(in) :: c diff --git a/src/Integrals_Monoelec/pot_ao_ints.irp.f b/src/Integrals_Monoelec/pot_ao_ints.irp.f index 1e84d3d4..300bf99f 100644 --- a/src/Integrals_Monoelec/pot_ao_ints.irp.f +++ b/src/Integrals_Monoelec/pot_ao_ints.irp.f @@ -148,7 +148,7 @@ double precision :: P_center(3) double precision :: d(0:n_pt_in),pouet,coeff,rho,dist,const,pouet_2,p,p_inv,factor double precision :: I_n_special_exact,integrate_bourrin,I_n_bibi double precision :: V_e_n,const_factor,dist_integral,tmp -include 'constants.F' +include 'include/constants.F' if ( (A_center(1)/=B_center(1)).or. & (A_center(2)/=B_center(2)).or. & (A_center(3)/=B_center(3)).or. & @@ -351,7 +351,7 @@ recursive subroutine I_x1_pol_mult_mono_elec(a,c,R1x,R1xp,R2x,d,nd,n_pt_in) integer,intent(inout) :: nd integer, intent(in):: a,c double precision, intent(in) :: R1x(0:2),R1xp(0:2),R2x(0:2) - include 'constants.F' + include 'include/constants.F' double precision :: X(0:max_dim) double precision :: Y(0:max_dim) !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X, Y @@ -417,7 +417,7 @@ end recursive subroutine I_x2_pol_mult_mono_elec(c,R1x,R1xp,R2x,d,nd,dim) implicit none integer , intent(in) :: dim - include 'constants.F' + include 'include/constants.F' double precision :: d(0:max_dim) integer,intent(inout) :: nd integer, intent(in):: c @@ -492,7 +492,7 @@ implicit none double precision :: alpha integer :: n double precision :: dble_fact -include 'constants.F' +include 'include/constants.F' !if(iand(n,1).eq.1)then ! int_gaus_pol= 0.d0 @@ -521,7 +521,7 @@ double precision function V_r(n,alpha) implicit none double precision :: alpha, fact integer :: n -include 'constants.F' +include 'include/constants.F' if(iand(n,1).eq.1)then V_r = 0.5d0 * fact(ishft(n,-1)) / (alpha ** (ishft(n,-1) + 1)) else @@ -549,7 +549,7 @@ implicit none !! integral on "theta" with boundaries ( 0 ; pi) of [ cos(theta) **n sin(theta) **m ] integer :: n,m,i double precision :: Wallis, prod -include 'constants.F' +include 'include/constants.F' V_theta = 0.d0 prod = 1.d0 do i = 0,ishft(n,-1)-1 @@ -565,7 +565,7 @@ double precision function Wallis(n) implicit none double precision :: fact integer :: n,p -include 'constants.F' +include 'include/constants.F' if(iand(n,1).eq.0)then Wallis = fact(ishft(n,-1)) Wallis = pi * fact(n) / (dble(ibset(0_8,n)) * (Wallis+Wallis)*Wallis) diff --git a/src/Makefile.common b/src/Makefile.common index 606e6f7c..d6c9dd90 100644 --- a/src/Makefile.common +++ b/src/Makefile.common @@ -1,5 +1,5 @@ .PHONY: default silent - +export ifneq ($(IN_MAKE),1) default: diff --git a/src/Perturbation/Makefile b/src/Perturbation/Makefile index b668f388..fe655ac1 100644 --- a/src/Perturbation/Makefile +++ b/src/Perturbation/Makefile @@ -1,6 +1,7 @@ # Define here all new external source files and objects.Don't forget to prefix the # object files with IRPF90_temp/ -SRC=perturbation_template.f +SRC= +#SRC=perturbation_template.f OBJ= include $(QPACKAGE_ROOT)/src/Makefile.common diff --git a/src/Utils/integration.irp.f b/src/Utils/integration.irp.f index 89dc559d..ddeee2a9 100644 --- a/src/Utils/integration.irp.f +++ b/src/Utils/integration.irp.f @@ -6,7 +6,7 @@ subroutine give_explicit_poly_and_gaussian_x(P_new,P_center,p,fact_k,iorder,alph ! fact_k (x-x_P)^iorder(1) (y-y_P)^iorder(2) (z-z_P)^iorder(3) exp(-p(r-P)^2) END_DOC implicit none - include 'constants.F' + include 'include/constants.F' integer, intent(in) :: dim integer, intent(in) :: a,b ! powers : (x-xa)**a_x = (x-A(1))**a(1) double precision, intent(in) :: alpha, beta ! exponents @@ -53,7 +53,7 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha, ! * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 ) END_DOC implicit none - include 'constants.F' + include 'include/constants.F' integer, intent(in) :: dim integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1) double precision, intent(in) :: alpha, beta ! exponents @@ -131,7 +131,7 @@ subroutine give_explicit_poly_and_gaussian_double(P_new,P_center,p,fact_k,iorder ! * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 ) END_DOC implicit none - include 'constants.F' + include 'include/constants.F' integer, intent(in) :: dim integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1) double precision, intent(in) :: alpha, beta, gama ! exponents diff --git a/src/Utils/need.irp.f b/src/Utils/need.irp.f index 22cb6a48..f34dbad6 100644 --- a/src/Utils/need.irp.f +++ b/src/Utils/need.irp.f @@ -46,7 +46,7 @@ double precision function rinteg(n,u) implicit double precision(a-h,o-z) - include 'constants.F' + include '../include/constants.F' ! pi=dacos(-1.d0) ichange=1 factor=1.d0 diff --git a/src/Utils/one_e_integration.irp.f b/src/Utils/one_e_integration.irp.f index d356454b..591e07a5 100644 --- a/src/Utils/one_e_integration.irp.f +++ b/src/Utils/one_e_integration.irp.f @@ -34,7 +34,7 @@ end subroutine overlap_A_B_C(dim,alpha,beta,gama,a,b,A_center,B_center,Nucl_center,overlap) implicit none - include 'constants.F' + include 'include/constants.F' integer, intent(in) :: dim integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1) double precision, intent(in) :: alpha, beta, gama ! exponents