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Searched refs:n_prim_a (Results 1 – 25 of 34) sorted by relevance

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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/ecp/
H A Decp_radint0.F5 & zeta_c,coeff_c,l_a,n_prim_a,n_cont_a,zeta_a,coeff_a, argument
45 integer ibug,i_a,i_b,i_c,ind_c,l_a,n_prim_a,n_cont_a,l_b, local
52 & coeff_a(n_prim_a,n_cont_a),zeta_a(n_prim_a),
54 & prim(n_prim_a,n_prim_b,n_c),temp(n_prim_a*n_prim_b),
55 & wrk(n_prim_a,n_cont_b),radint(n_cont_a,n_cont_b,n_cont_c)
68 n_ab = n_prim_a*n_prim_b
93 do i_a = 1,n_prim_a
118 & 1,n_prim_a,1,n_prim_b,'Primitive integrals','E',78,4)
119 call dgemm ('N','N',n_prim_a,n_cont_b,n_prim_b,one,temp,
120 & n_prim_a,coeff_b,n_prim_b,zero,wrk,n_prim_a)
[all …]
H A Decp_radint1.F5 & m_skip,n_prim_a,n_cont_a,coeff_a,n_prim_b,n_cont_b,coeff_b, argument
62 & m,mm,m_hi,m_lo,m_count,m_skip,n_prim_a,n_prim_b,n_cont_a, local
71 & coeff_a(n_prim_a,n_cont_a),coeff_b(n_prim_b,n_cont_b),
129 call dgemm ('N','N',n_prim_a,n_cont_b,n_prim_b,one,work,
130 & n_prim_a,coeff_b,n_prim_b,zero,Qa(1,l,j),n_prim_a)
141 call dgemm ('T','N',n_cont_b,n_cont_a,n_prim_a,one,
142 & Qa(1,l,j),n_prim_a,coeff_a,n_prim_a,zero,
150 call dgemm ('T','N',n_cont_a,n_cont_b,n_prim_a,one,
151 & coeff_a,n_prim_a,Qa(1,l,j),n_prim_a,zero,
209 & Qa(1,l,j),n_prim_a,coeff_a,n_prim_a,zero,
[all …]
H A Decp_radint2.F5 & l_a,n_prim_a,n_cont_a,n_int_a,coeff_a,ai,alpha, argument
69 & n_prim_a,n_prim_b,n_cont_a,n_cont_b,n_int_a,n_int_b, local
75 & coeff_a(n_prim_a,n_cont_a),coeff_b(n_prim_b,n_cont_b),
199 & 1,n_prim_a,1,n_prim_b,'Qab(i,1,0)','E',78,4)
202 & 1,n_prim_a,1,n_prim_b,'Qab(i,0,1)','E',78,4)
274 & 1,n_prim_a,1,n_prim_b,1,n_prim_a,1,n_prim_b,
304 & i_c),1,n_prim_a,1,n_prim_b,1,n_prim_a,1,n_prim_b,
532 & Q(1,lambda_a+1,i_c),n_prim_a)
535 & coeff_a,n_prim_a,Q(1,lambda_a+1,i_c),n_prim_a,zero,
545 call ecp_down_m (m,m,n_prim_a*n_cont_b,
[all …]
H A Decp_skipint.F5 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC,
35 integer l_a,n_prim_a,n_cont_a
41 double precision coef_a(n_prim_a,n_cont_a)
43 double precision zeta_a(n_prim_a)
70 do i_a = 1,n_prim_a
72 i_c = idamax(n_cont_a,coef_a(i_a,1),n_prim_a)
121 log_prefac = log_prefac + log(dble(n_prim_a*n_prim_b))
H A Decp_local0.F5 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,n_na,
61 integer l_a,n_prim_a,n_cont_a,n_na,l_b,n_prim_b,n_cont_b,n_nb,
71 & coef_a(n_prim_a,n_cont_a),coef_b(n_prim_b,n_cont_b),
72 & zeta_a(n_prim_a),zeta_b(n_prim_b),
86 & n_prim_a,n_prim_b,n_cont_a,n_cont_b
88 n_ab = n_prim_a*n_prim_b
89 nc_ab = n_prim_a*n_cont_b
128 & l_a,n_prim_a,n_cont_a,zeta_a,coef_a,
H A Decp_local2.F5 & R_AC,X_AC,Y_AC,Z_AC,l_a,n_prim_a,n_cont_a,coef_a,zeta_a,
82 & coef_a(n_prim_a,n_cont_a),coef_b(n_prim_b,n_cont_b),
83 & zeta_a(n_prim_a),zeta_b(n_prim_b),
112 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC,
127 n_ab = n_prim_a*n_prim_b
130 n_pbas_a = n_na*n_prim_a
211 I n_prim_a,n_prim_b,n_coef_c,n_ab
221 do i_a = 1,n_prim_a
285 do i_a = 1,n_prim_a
410 & 1,n_na,1,n_prim_a,1,n_na,1,n_prim_a,
[all …]
H A Decp_int0.F5 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,n_na, argument
71 integer l_a,n_prim_a,n_cont_a,n_na,l_b,n_prim_b,n_cont_b,n_nb, local
84 & coef_a(n_prim_a,n_cont_a),coef_b(n_prim_b,n_cont_b),
85 & zeta_a(n_prim_a),zeta_b(n_prim_b),
98 & n_prim_a,n_prim_b,n_cont_a,n_cont_b
101 n_ab = n_prim_a*n_prim_b
102 nc_ab = n_prim_a*n_cont_b
170 & l_a,n_prim_a,n_cont_a,zeta_a,coef_a,
H A Decp_int1.F5 & R_AC,X_AC,Y_AC,Z_AC,l_a,n_prim_a,n_cont_a,coef_a,zeta_a,
78 integer l_a,n_prim_a,n_cont_a,l_b,n_prim_b,n_cont_b,l_ecp,
95 & coef_a(n_prim_a,n_cont_a),coef_b(n_prim_b,n_cont_b),
96 & zeta_a(n_prim_a),zeta_b(n_prim_b),
146 n_ab = n_prim_a*n_prim_b
147 nc_ab = n_prim_a*n_cont_b
205 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC,
211 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC,
217 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC,
222 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC,
[all …]
H A Decp_int2_k.F6 N n_co,n_prim_b,n_prim_a,i_z)
8 integer n_co,n_prim_b,n_prim_a
25 do i_a = 1,n_prim_a
H A Decp_local1.F5 & R_AC,X_AC,Y_AC,Z_AC,l_a,n_prim_a,n_cont_a,coef_a,zeta_a,
69 integer l_a,n_prim_a,n_cont_a,l_b,n_prim_b,n_cont_b,n_coef_c,
81 & coef_a(n_prim_a,n_cont_a),coef_b(n_prim_b,n_cont_b),
82 & zeta_a(n_prim_a),zeta_b(n_prim_b),
109 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC,
126 n_ab = n_prim_a*n_prim_b
127 nc_ab = n_prim_a*n_cont_b
189 do i_a = 1,n_prim_a
259 & n_prim_a,n_cont_a,coef_a,n_prim_b,n_cont_b,coef_b,
H A Decp_locint1.F4 subroutine ecp_locint1 (p_min,p_max,l_max,n_prim_a,n_prim_b, argument
48 & m,mm,m_hi,m_count,n_prim_a,n_prim_b, local
55 & Qa(n_ab,0:l_max),Q_int(n_prim_a*n_prim_b,n_int),
114 if (debug_arrays) call ecp_matpr (Qa(1,l),1,n_prim_a,
115 & 1,n_prim_b,1,n_prim_a,1,n_prim_b,'C-contracted integrals',
H A Decp_int2.F5 & R_AC,X_AC,Y_AC,Z_AC,l_a,n_prim_a,n_cont_a,coef_a,zeta_a,
97 & zeta_a(n_prim_a),zeta_b(n_prim_b),
130 n_ab = n_prim_a*n_prim_b
131 nc_ab = n_prim_a*n_cont_b
135 & n_prim_a,n_prim_b,n_ab,nc_ab,ncab
216 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC,
222 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC,
228 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC,
233 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC,
311 I n_co,n_prim_b,n_prim_a,i_z)
[all …]
H A Decp_local2_k.F5 I n_prim_a,n_prim_b,n_coef_c,n_ab
13 integer n_prim_a,n_prim_b,n_coef_c,n_ab
22 do i_a = 1,n_prim_a
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/ecp/
H A Decp_radint0.F5 & zeta_c,coeff_c,l_a,n_prim_a,n_cont_a,zeta_a,coeff_a, argument
45 integer ibug,i_a,i_b,i_c,ind_c,l_a,n_prim_a,n_cont_a,l_b, local
52 & coeff_a(n_prim_a,n_cont_a),zeta_a(n_prim_a),
54 & prim(n_prim_a,n_prim_b,n_c),temp(n_prim_a*n_prim_b),
55 & wrk(n_prim_a,n_cont_b),radint(n_cont_a,n_cont_b,n_cont_c)
68 n_ab = n_prim_a*n_prim_b
93 do i_a = 1,n_prim_a
118 & 1,n_prim_a,1,n_prim_b,'Primitive integrals','E',78,4)
119 call dgemm ('N','N',n_prim_a,n_cont_b,n_prim_b,one,temp,
120 & n_prim_a,coeff_b,n_prim_b,zero,wrk,n_prim_a)
[all …]
H A Decp_radint1.F5 & m_skip,n_prim_a,n_cont_a,coeff_a,n_prim_b,n_cont_b,coeff_b, argument
62 & m,mm,m_hi,m_lo,m_count,m_skip,n_prim_a,n_prim_b,n_cont_a, local
71 & coeff_a(n_prim_a,n_cont_a),coeff_b(n_prim_b,n_cont_b),
129 call dgemm ('N','N',n_prim_a,n_cont_b,n_prim_b,one,work,
130 & n_prim_a,coeff_b,n_prim_b,zero,Qa(1,l,j),n_prim_a)
141 call dgemm ('T','N',n_cont_b,n_cont_a,n_prim_a,one,
142 & Qa(1,l,j),n_prim_a,coeff_a,n_prim_a,zero,
150 call dgemm ('T','N',n_cont_a,n_cont_b,n_prim_a,one,
151 & coeff_a,n_prim_a,Qa(1,l,j),n_prim_a,zero,
209 & Qa(1,l,j),n_prim_a,coeff_a,n_prim_a,zero,
[all …]
H A Decp_radint2.F5 & l_a,n_prim_a,n_cont_a,n_int_a,coeff_a,ai,alpha, argument
69 & n_prim_a,n_prim_b,n_cont_a,n_cont_b,n_int_a,n_int_b, local
75 & coeff_a(n_prim_a,n_cont_a),coeff_b(n_prim_b,n_cont_b),
199 & 1,n_prim_a,1,n_prim_b,'Qab(i,1,0)','E',78,4)
202 & 1,n_prim_a,1,n_prim_b,'Qab(i,0,1)','E',78,4)
274 & 1,n_prim_a,1,n_prim_b,1,n_prim_a,1,n_prim_b,
304 & i_c),1,n_prim_a,1,n_prim_b,1,n_prim_a,1,n_prim_b,
532 & Q(1,lambda_a+1,i_c),n_prim_a)
535 & coeff_a,n_prim_a,Q(1,lambda_a+1,i_c),n_prim_a,zero,
545 call ecp_down_m (m,m,n_prim_a*n_cont_b,
[all …]
H A Decp_skipint.F5 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC,
35 integer l_a,n_prim_a,n_cont_a local
41 double precision coef_a(n_prim_a,n_cont_a)
43 double precision zeta_a(n_prim_a)
70 do i_a = 1,n_prim_a
72 i_c = idamax(n_cont_a,coef_a(i_a,1),n_prim_a)
121 log_prefac = log_prefac + log(dble(n_prim_a*n_prim_b))
H A Decp_local0.F5 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,n_na, argument
61 integer l_a,n_prim_a,n_cont_a,n_na,l_b,n_prim_b,n_cont_b,n_nb, local
71 & coef_a(n_prim_a,n_cont_a),coef_b(n_prim_b,n_cont_b),
72 & zeta_a(n_prim_a),zeta_b(n_prim_b),
86 & n_prim_a,n_prim_b,n_cont_a,n_cont_b
88 n_ab = n_prim_a*n_prim_b
89 nc_ab = n_prim_a*n_cont_b
128 & l_a,n_prim_a,n_cont_a,zeta_a,coef_a,
H A Decp_local2.F5 & R_AC,X_AC,Y_AC,Z_AC,l_a,n_prim_a,n_cont_a,coef_a,zeta_a, argument
82 & coef_a(n_prim_a,n_cont_a),coef_b(n_prim_b,n_cont_b),
83 & zeta_a(n_prim_a),zeta_b(n_prim_b),
112 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC,
127 n_ab = n_prim_a*n_prim_b
130 n_pbas_a = n_na*n_prim_a
211 I n_prim_a,n_prim_b,n_coef_c,n_ab
221 do i_a = 1,n_prim_a
285 do i_a = 1,n_prim_a
410 & 1,n_na,1,n_prim_a,1,n_na,1,n_prim_a,
[all …]
H A Decp_int0.F5 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,n_na, argument
71 integer l_a,n_prim_a,n_cont_a,n_na,l_b,n_prim_b,n_cont_b,n_nb, local
84 & coef_a(n_prim_a,n_cont_a),coef_b(n_prim_b,n_cont_b),
85 & zeta_a(n_prim_a),zeta_b(n_prim_b),
98 & n_prim_a,n_prim_b,n_cont_a,n_cont_b
101 n_ab = n_prim_a*n_prim_b
102 nc_ab = n_prim_a*n_cont_b
170 & l_a,n_prim_a,n_cont_a,zeta_a,coef_a,
H A Decp_int1.F5 & R_AC,X_AC,Y_AC,Z_AC,l_a,n_prim_a,n_cont_a,coef_a,zeta_a, argument
78 integer l_a,n_prim_a,n_cont_a,l_b,n_prim_b,n_cont_b,l_ecp, local
95 & coef_a(n_prim_a,n_cont_a),coef_b(n_prim_b,n_cont_b),
96 & zeta_a(n_prim_a),zeta_b(n_prim_b),
146 n_ab = n_prim_a*n_prim_b
147 nc_ab = n_prim_a*n_cont_b
205 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC,
211 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC,
217 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC,
222 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC,
[all …]
H A Decp_int2_k.F6 N n_co,n_prim_b,n_prim_a,i_z)
8 integer n_co,n_prim_b,n_prim_a
25 do i_a = 1,n_prim_a
H A Decp_local1.F5 & R_AC,X_AC,Y_AC,Z_AC,l_a,n_prim_a,n_cont_a,coef_a,zeta_a, argument
69 integer l_a,n_prim_a,n_cont_a,l_b,n_prim_b,n_cont_b,n_coef_c, local
81 & coef_a(n_prim_a,n_cont_a),coef_b(n_prim_b,n_cont_b),
82 & zeta_a(n_prim_a),zeta_b(n_prim_b),
109 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC,
126 n_ab = n_prim_a*n_prim_b
127 nc_ab = n_prim_a*n_cont_b
189 do i_a = 1,n_prim_a
259 & n_prim_a,n_cont_a,coef_a,n_prim_b,n_cont_b,coef_b,
H A Decp_locint1.F4 subroutine ecp_locint1 (p_min,p_max,l_max,n_prim_a,n_prim_b, argument
48 & m,mm,m_hi,m_count,n_prim_a,n_prim_b, local
55 & Qa(n_ab,0:l_max),Q_int(n_prim_a*n_prim_b,n_int),
114 if (debug_arrays) call ecp_matpr (Qa(1,l),1,n_prim_a,
115 & 1,n_prim_b,1,n_prim_a,1,n_prim_b,'C-contracted integrals',
H A Decp_int2.F5 & R_AC,X_AC,Y_AC,Z_AC,l_a,n_prim_a,n_cont_a,coef_a,zeta_a, argument
97 & zeta_a(n_prim_a),zeta_b(n_prim_b),
130 n_ab = n_prim_a*n_prim_b
131 nc_ab = n_prim_a*n_cont_b
135 & n_prim_a,n_prim_b,n_ab,nc_ab,ncab
216 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC,
222 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC,
228 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC,
233 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC,
311 I n_co,n_prim_b,n_prim_a,i_z)
[all …]

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