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https://github.com/LCPQ/quantum_package
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Compiles with IRPF90/ninja
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80210ba8cc
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0267780a19
@ -23,12 +23,12 @@ DEPS="$NEEDED_MODULES"
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for M in ${DEPS}
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do
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# X is the list of external source files
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X=$(grep 'SRC=' "${QPACKAGE_ROOT}/src/${M}/Makefile" 2>/dev/null |cut -d '=' -f 2)
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X=$(grep '^SRC=' "${QPACKAGE_ROOT}/src/${M}/Makefile" 2>/dev/null |cut -d '=' -f 2)
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for f in ${X}
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do
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SRC+=" ${M}/${f}"
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done
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X=$(grep 'OBJ=' "${QPACKAGE_ROOT}/src/${M}/Makefile" 2>/dev/null |cut -d '=' -f 2)
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X=$(grep '^OBJ=' "${QPACKAGE_ROOT}/src/${M}/Makefile" 2>/dev/null |cut -d '=' -f 2)
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for f in ${X}
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do
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OBJ+=" IRPF90_temp/${M}/${f/IRPF90_temp//}"
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@ -3,7 +3,7 @@
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implicit none
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integer :: n_pt_sup
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integer :: prim_power_l_max
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include 'constants.F'
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include 'include/constants.F'
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prim_power_l_max = maxval(ao_power)
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n_pt_max_integrals = 24 * prim_power_l_max + 4
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n_pt_max_i_x = 8 * prim_power_l_max
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@ -1,6 +1,7 @@
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# Define here all new external source files and objects.Don't forget to prefix the
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# object files with IRPF90_temp/
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SRC=H_apply_template.f
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#SRC=H_apply_template.f
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SRC=
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OBJ=
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include $(QPACKAGE_ROOT)/src/Makefile.common
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@ -519,7 +519,7 @@ double precision function general_primitive_integral(dim, &
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! Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
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END_DOC
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integer,intent(in) :: dim
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include 'constants.F'
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include 'include/constants.F'
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double precision, intent(in) :: P_new(0:max_dim,3),P_center(3),fact_p,p,p_inv
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double precision, intent(in) :: Q_new(0:max_dim,3),Q_center(3),fact_q,q,q_inv
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integer, intent(in) :: iorder_p(3)
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@ -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,
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integer :: n_pt_sup
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double precision :: p,q,denom,coeff
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double precision :: I_f
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include 'constants.F'
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include 'include/constants.F'
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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
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ERI = 0.d0
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return
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@ -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
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integer, intent(in) :: a_x,d_x
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double precision, intent(in) :: P_center, Q_center
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double precision, intent(in) :: p,q,pq_inv,p10_1,p01_1,p10_2,p01_2,pq_inv_2
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include 'constants.F'
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include 'include/constants.F'
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double precision,intent(out) :: d(0:max_dim)
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double precision :: accu
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accu = 0.d0
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@ -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)
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! recursive function involved in the bielectronic integral
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END_DOC
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integer , intent(in) :: n_pt_in
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include 'constants.F'
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include 'include/constants.F'
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double precision,intent(inout) :: d(0:max_dim)
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integer,intent(inout) :: nd
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integer, intent(in) :: a,c
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@ -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
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! recursive function involved in the bielectronic integral
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END_DOC
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integer , intent(in) :: n_pt_in
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include 'constants.F'
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include 'include/constants.F'
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double precision,intent(inout) :: d(0:max_dim)
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integer,intent(inout) :: nd
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integer, intent(in) :: a,c
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@ -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)
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! recursive function involved in the bielectronic integral
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END_DOC
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integer , intent(in) :: n_pt_in
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include 'constants.F'
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include 'include/constants.F'
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double precision,intent(inout) :: d(0:max_dim)
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integer,intent(inout) :: nd
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integer, intent(in) :: c
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@ -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)
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! recursive function involved in the bielectronic integral
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END_DOC
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integer , intent(in) :: n_pt_in
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include 'constants.F'
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include 'include/constants.F'
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double precision,intent(inout) :: d(0:max_dim)
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integer,intent(inout) :: nd
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integer, intent(in) :: c
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@ -1152,7 +1152,7 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
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! recursive function involved in the bielectronic integral
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END_DOC
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integer , intent(in) :: dim
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include 'constants.F'
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include 'include/constants.F'
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double precision :: d(0:max_dim)
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integer,intent(inout) :: nd
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integer, intent(in) :: c
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@ -148,7 +148,7 @@ double precision :: P_center(3)
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double precision :: d(0:n_pt_in),pouet,coeff,rho,dist,const,pouet_2,p,p_inv,factor
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double precision :: I_n_special_exact,integrate_bourrin,I_n_bibi
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double precision :: V_e_n,const_factor,dist_integral,tmp
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include 'constants.F'
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include 'include/constants.F'
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if ( (A_center(1)/=B_center(1)).or. &
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(A_center(2)/=B_center(2)).or. &
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(A_center(3)/=B_center(3)).or. &
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@ -351,7 +351,7 @@ recursive subroutine I_x1_pol_mult_mono_elec(a,c,R1x,R1xp,R2x,d,nd,n_pt_in)
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integer,intent(inout) :: nd
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integer, intent(in):: a,c
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double precision, intent(in) :: R1x(0:2),R1xp(0:2),R2x(0:2)
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include 'constants.F'
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include 'include/constants.F'
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double precision :: X(0:max_dim)
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double precision :: Y(0:max_dim)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X, Y
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@ -417,7 +417,7 @@ end
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recursive subroutine I_x2_pol_mult_mono_elec(c,R1x,R1xp,R2x,d,nd,dim)
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implicit none
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integer , intent(in) :: dim
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include 'constants.F'
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include 'include/constants.F'
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double precision :: d(0:max_dim)
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integer,intent(inout) :: nd
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integer, intent(in):: c
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@ -492,7 +492,7 @@ implicit none
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double precision :: alpha
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integer :: n
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double precision :: dble_fact
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include 'constants.F'
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include 'include/constants.F'
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!if(iand(n,1).eq.1)then
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! int_gaus_pol= 0.d0
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@ -521,7 +521,7 @@ double precision function V_r(n,alpha)
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implicit none
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double precision :: alpha, fact
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integer :: n
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include 'constants.F'
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include 'include/constants.F'
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if(iand(n,1).eq.1)then
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V_r = 0.5d0 * fact(ishft(n,-1)) / (alpha ** (ishft(n,-1) + 1))
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else
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@ -549,7 +549,7 @@ implicit none
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!! integral on "theta" with boundaries ( 0 ; pi) of [ cos(theta) **n sin(theta) **m ]
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integer :: n,m,i
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double precision :: Wallis, prod
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include 'constants.F'
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include 'include/constants.F'
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V_theta = 0.d0
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prod = 1.d0
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do i = 0,ishft(n,-1)-1
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@ -565,7 +565,7 @@ double precision function Wallis(n)
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implicit none
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double precision :: fact
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integer :: n,p
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include 'constants.F'
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include 'include/constants.F'
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if(iand(n,1).eq.0)then
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Wallis = fact(ishft(n,-1))
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Wallis = pi * fact(n) / (dble(ibset(0_8,n)) * (Wallis+Wallis)*Wallis)
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@ -1,5 +1,5 @@
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.PHONY: default silent
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export
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ifneq ($(IN_MAKE),1)
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default:
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@ -1,6 +1,7 @@
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# Define here all new external source files and objects.Don't forget to prefix the
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# object files with IRPF90_temp/
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SRC=perturbation_template.f
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SRC=
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#SRC=perturbation_template.f
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OBJ=
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include $(QPACKAGE_ROOT)/src/Makefile.common
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@ -6,7 +6,7 @@ subroutine give_explicit_poly_and_gaussian_x(P_new,P_center,p,fact_k,iorder,alph
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! fact_k (x-x_P)^iorder(1) (y-y_P)^iorder(2) (z-z_P)^iorder(3) exp(-p(r-P)^2)
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END_DOC
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implicit none
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include 'constants.F'
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include 'include/constants.F'
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integer, intent(in) :: dim
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integer, intent(in) :: a,b ! powers : (x-xa)**a_x = (x-A(1))**a(1)
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double precision, intent(in) :: alpha, beta ! exponents
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@ -53,7 +53,7 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
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! * [ 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 )
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END_DOC
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implicit none
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include 'constants.F'
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include 'include/constants.F'
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integer, intent(in) :: dim
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integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1)
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double precision, intent(in) :: alpha, beta ! exponents
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@ -131,7 +131,7 @@ subroutine give_explicit_poly_and_gaussian_double(P_new,P_center,p,fact_k,iorder
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! * [ 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 )
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END_DOC
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implicit none
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include 'constants.F'
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include 'include/constants.F'
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integer, intent(in) :: dim
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integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1)
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double precision, intent(in) :: alpha, beta, gama ! exponents
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@ -46,7 +46,7 @@
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double precision function rinteg(n,u)
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implicit double precision(a-h,o-z)
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include 'constants.F'
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include '../include/constants.F'
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! pi=dacos(-1.d0)
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ichange=1
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factor=1.d0
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@ -34,7 +34,7 @@ end
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subroutine overlap_A_B_C(dim,alpha,beta,gama,a,b,A_center,B_center,Nucl_center,overlap)
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implicit none
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include 'constants.F'
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include 'include/constants.F'
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integer, intent(in) :: dim
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integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1)
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double precision, intent(in) :: alpha, beta, gama ! exponents
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