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Searched refs:p8b (Results 51 – 75 of 2332) sorted by relevance

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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ccsdtq_lambda/
H A D	OFFSET_ccsdtq_lambda1_20_1_4_3_1.F	`20 INTEGER p8b 25 DO p8b = noab+1,noab+nvab 26 DO p11b = p8b,noab+nvab 28 &p8b-1)+int_mb(k_spin+p11b-1)) THEN 30 &(k_sym+p8b-1),int_mb(k_sym+p11b-1)))) .eq. irrep_v) THEN 32 &1)+int_mb(k_spin+p8b-1)+int_mb(k_spin+p11b-1).ne.8)) THEN 48 DO p8b = noab+1,noab+nvab 49 DO p11b = p8b,noab+nvab 51 &p8b-1)+int_mb(k_spin+p11b-1)) THEN 53 &(k_sym+p8b-1),int_mb(k_sym+p11b-1)))) .eq. irrep_v) THEN [all …]`
H A D	ccsdtq_lambda2_24_4.F	32 INTEGER p8b 182 IF ((p5b .le. p8b) .and. (p8b .le. p15b) .and. (h12b .le. h13b)) T 193 IF ((p5b .le. p8b) .and. (p8b .le. p15b) .and. (h11b .le. h13b) .a 204 IF ((p5b .le. p8b) .and. (p8b .le. p15b) .and. (h11b .le. h13b) .a 215 IF ((p5b .le. p8b) .and. (p8b .le. p15b) .and. (h13b .lt. h11b) .a 226 IF ((p5b .le. p8b) .and. (p8b .le. p15b) .and. (h13b .lt. h11b) .a 237 IF ((p5b .le. p8b) .and. (p8b .le. p15b) .and. (h16b .lt. h11b)) T 248 IF ((p15b .lt. p8b) .and. (p8b .le. p17b) .and. (h12b .le. h13b)) 259 IF ((p15b .lt. p8b) .and. (p8b .le. p17b) .and. (h11b .le. h13b) . 270 IF ((p15b .lt. p8b) .and. (p8b .le. p17b) .and. (h11b .le. h13b) . [all …]
H A D	OFFSET_ccsdtq_lambda3_10_5_1.F	19 INTEGER p8b 22 DO p8b = noab+1,noab+nvab 23 IF (int_mb(k_spin+h9b-1) .eq. int_mb(k_spin+p8b-1)) THEN 24 IF (ieor(int_mb(k_sym+h9b-1),int_mb(k_sym+p8b-1)) .eq. irrep_f) TH 26 IF ((.not.restricted).or.(int_mb(k_spin+h9b-1)+int_mb(k_spin+p8b-1 40 DO p8b = noab+1,noab+nvab 41 IF (int_mb(k_spin+h9b-1) .eq. int_mb(k_spin+p8b-1)) THEN 42 IF (ieor(int_mb(k_sym+h9b-1),int_mb(k_sym+p8b-1)) .eq. irrep_f) TH 44 IF ((.not.restricted).or.(int_mb(k_spin+h9b-1)+int_mb(k_spin+p8b-1 47 int_mb(k_a_offset+addr) = p8b - noab - 1 + nvab * (h9b - 1) [all …]
H A D	OFFSET_ccsdtq_lambda2_13_9_1.F	19 INTEGER p8b 22 DO p8b = noab+1,noab+nvab 23 IF (int_mb(k_spin+h6b-1) .eq. int_mb(k_spin+p8b-1)) THEN 24 IF (ieor(int_mb(k_sym+h6b-1),int_mb(k_sym+p8b-1)) .eq. irrep_f) TH 26 IF ((.not.restricted).or.(int_mb(k_spin+h6b-1)+int_mb(k_spin+p8b-1 40 DO p8b = noab+1,noab+nvab 41 IF (int_mb(k_spin+h6b-1) .eq. int_mb(k_spin+p8b-1)) THEN 42 IF (ieor(int_mb(k_sym+h6b-1),int_mb(k_sym+p8b-1)) .eq. irrep_f) TH 44 IF ((.not.restricted).or.(int_mb(k_spin+h6b-1)+int_mb(k_spin+p8b-1 47 int_mb(k_a_offset+addr) = p8b - noab - 1 + nvab * (h6b - 1) [all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/eomccsdtq/
H A D	OFFSET_eomccsdtq_y1_19_1_4_3_1.F	`20 INTEGER p8b 25 DO p8b = noab+1,noab+nvab 26 DO p11b = p8b,noab+nvab 28 &p8b-1)+int_mb(k_spin+p11b-1)) THEN 30 &(k_sym+p8b-1),int_mb(k_sym+p11b-1)))) .eq. irrep_v) THEN 32 &1)+int_mb(k_spin+p8b-1)+int_mb(k_spin+p11b-1).ne.8)) THEN 48 DO p8b = noab+1,noab+nvab 49 DO p11b = p8b,noab+nvab 51 &p8b-1)+int_mb(k_spin+p11b-1)) THEN 53 &(k_sym+p8b-1),int_mb(k_sym+p11b-1)))) .eq. irrep_v) THEN [all …]`
H A D	eomccsdtq_y2_23_4.F	32 INTEGER p8b 182 IF ((p5b .le. p8b) .and. (p8b .le. p15b) .and. (h12b .le. h13b)) T 193 IF ((p5b .le. p8b) .and. (p8b .le. p15b) .and. (h11b .le. h13b) .a 204 IF ((p5b .le. p8b) .and. (p8b .le. p15b) .and. (h11b .le. h13b) .a 215 IF ((p5b .le. p8b) .and. (p8b .le. p15b) .and. (h13b .lt. h11b) .a 226 IF ((p5b .le. p8b) .and. (p8b .le. p15b) .and. (h13b .lt. h11b) .a 237 IF ((p5b .le. p8b) .and. (p8b .le. p15b) .and. (h16b .lt. h11b)) T 248 IF ((p15b .lt. p8b) .and. (p8b .le. p17b) .and. (h12b .le. h13b)) 259 IF ((p15b .lt. p8b) .and. (p8b .le. p17b) .and. (h11b .le. h13b) . 270 IF ((p15b .lt. p8b) .and. (p8b .le. p17b) .and. (h11b .le. h13b) . [all …]
H A D	OFFSET_eomccsdtq_y2_12_9_1.F	18 INTEGER p8b 21 DO p8b = noab+1,noab+nvab 22 IF (int_mb(k_spin+h6b-1) .eq. int_mb(k_spin+p8b-1)) THEN 23 IF (ieor(int_mb(k_sym+h6b-1),int_mb(k_sym+p8b-1)) .eq. irrep_f) TH 25 IF ((.not.restricted).or.(int_mb(k_spin+h6b-1)+int_mb(k_spin+p8b-1 39 DO p8b = noab+1,noab+nvab 40 IF (int_mb(k_spin+h6b-1) .eq. int_mb(k_spin+p8b-1)) THEN 41 IF (ieor(int_mb(k_sym+h6b-1),int_mb(k_sym+p8b-1)) .eq. irrep_f) TH 43 IF ((.not.restricted).or.(int_mb(k_spin+h6b-1)+int_mb(k_spin+p8b-1 46 int_mb(k_a_offset+addr) = p8b - noab - 1 + nvab * (h6b - 1) [all …]
H A D	OFFSET_eomccsdtq_y3_10_5_1.F	18 INTEGER p8b 21 DO p8b = noab+1,noab+nvab 22 IF (int_mb(k_spin+h9b-1) .eq. int_mb(k_spin+p8b-1)) THEN 23 IF (ieor(int_mb(k_sym+h9b-1),int_mb(k_sym+p8b-1)) .eq. irrep_f) TH 25 IF ((.not.restricted).or.(int_mb(k_spin+h9b-1)+int_mb(k_spin+p8b-1 39 DO p8b = noab+1,noab+nvab 40 IF (int_mb(k_spin+h9b-1) .eq. int_mb(k_spin+p8b-1)) THEN 41 IF (ieor(int_mb(k_sym+h9b-1),int_mb(k_sym+p8b-1)) .eq. irrep_f) TH 43 IF ((.not.restricted).or.(int_mb(k_spin+h9b-1)+int_mb(k_spin+p8b-1 46 int_mb(k_a_offset+addr) = p8b - noab - 1 + nvab * (h9b - 1) [all …]
H A D	OFFSET_eomccsdtq_x2_1_3_1.F	18 INTEGER p8b 21 DO p8b = noab+1,noab+nvab 22 IF (int_mb(k_spin+h9b-1) .eq. int_mb(k_spin+p8b-1)) THEN 23 IF (ieor(int_mb(k_sym+h9b-1),int_mb(k_sym+p8b-1)) .eq. irrep_f) TH 25 IF ((.not.restricted).or.(int_mb(k_spin+h9b-1)+int_mb(k_spin+p8b-1 39 DO p8b = noab+1,noab+nvab 40 IF (int_mb(k_spin+h9b-1) .eq. int_mb(k_spin+p8b-1)) THEN 41 IF (ieor(int_mb(k_sym+h9b-1),int_mb(k_sym+p8b-1)) .eq. irrep_f) TH 43 IF ((.not.restricted).or.(int_mb(k_spin+h9b-1)+int_mb(k_spin+p8b-1 46 int_mb(k_a_offset+addr) = p8b - noab - 1 + nvab * (h9b - 1) [all …]
H A D	OFFSET_eomccsdtq_x3_12_9_1.F	18 INTEGER p8b 21 DO p8b = noab+1,noab+nvab 22 IF (int_mb(k_spin+h12b-1) .eq. int_mb(k_spin+p8b-1)) THEN 23 IF (ieor(int_mb(k_sym+h12b-1),int_mb(k_sym+p8b-1)) .eq. ieor(irrep 25 IF ((.not.restricted).or.(int_mb(k_spin+h12b-1)+int_mb(k_spin+p8b- 39 DO p8b = noab+1,noab+nvab 40 IF (int_mb(k_spin+h12b-1) .eq. int_mb(k_spin+p8b-1)) THEN 41 IF (ieor(int_mb(k_sym+h12b-1),int_mb(k_sym+p8b-1)) .eq. ieor(irrep 43 IF ((.not.restricted).or.(int_mb(k_spin+h12b-1)+int_mb(k_spin+p8b- 46 int_mb(k_a_offset+addr) = p8b - noab - 1 + nvab * (h12b - 1) [all …]
H A D	OFFSET_eomccsdtq_x3_16_4_1.F	18 INTEGER p8b 21 DO p8b = noab+1,noab+nvab 22 IF (int_mb(k_spin+h7b-1) .eq. int_mb(k_spin+p8b-1)) THEN 23 IF (ieor(int_mb(k_sym+h7b-1),int_mb(k_sym+p8b-1)) .eq. ieor(irrep_ 25 IF ((.not.restricted).or.(int_mb(k_spin+h7b-1)+int_mb(k_spin+p8b-1 39 DO p8b = noab+1,noab+nvab 40 IF (int_mb(k_spin+h7b-1) .eq. int_mb(k_spin+p8b-1)) THEN 41 IF (ieor(int_mb(k_sym+h7b-1),int_mb(k_sym+p8b-1)) .eq. ieor(irrep_ 43 IF ((.not.restricted).or.(int_mb(k_spin+h7b-1)+int_mb(k_spin+p8b-1 46 int_mb(k_a_offset+addr) = p8b - noab - 1 + nvab * (h7b - 1) [all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ccsdtq_lambda/
H A D	OFFSET_ccsdtq_lambda1_20_1_4_3_1.F	`20 INTEGER p8b 25 DO p8b = noab+1,noab+nvab 26 DO p11b = p8b,noab+nvab 28 &p8b-1)+int_mb(k_spin+p11b-1)) THEN 30 &(k_sym+p8b-1),int_mb(k_sym+p11b-1)))) .eq. irrep_v) THEN 32 &1)+int_mb(k_spin+p8b-1)+int_mb(k_spin+p11b-1).ne.8)) THEN 48 DO p8b = noab+1,noab+nvab 49 DO p11b = p8b,noab+nvab 51 &p8b-1)+int_mb(k_spin+p11b-1)) THEN 53 &(k_sym+p8b-1),int_mb(k_sym+p11b-1)))) .eq. irrep_v) THEN [all …]`
H A D	ccsdtq_lambda2_24_4.F	32 INTEGER p8b 182 IF ((p5b .le. p8b) .and. (p8b .le. p15b) .and. (h12b .le. h13b)) T 193 IF ((p5b .le. p8b) .and. (p8b .le. p15b) .and. (h11b .le. h13b) .a 204 IF ((p5b .le. p8b) .and. (p8b .le. p15b) .and. (h11b .le. h13b) .a 215 IF ((p5b .le. p8b) .and. (p8b .le. p15b) .and. (h13b .lt. h11b) .a 226 IF ((p5b .le. p8b) .and. (p8b .le. p15b) .and. (h13b .lt. h11b) .a 237 IF ((p5b .le. p8b) .and. (p8b .le. p15b) .and. (h16b .lt. h11b)) T 248 IF ((p15b .lt. p8b) .and. (p8b .le. p17b) .and. (h12b .le. h13b)) 259 IF ((p15b .lt. p8b) .and. (p8b .le. p17b) .and. (h11b .le. h13b) . 270 IF ((p15b .lt. p8b) .and. (p8b .le. p17b) .and. (h11b .le. h13b) . [all …]
H A D	OFFSET_ccsdtq_lambda2_13_9_1.F	19 INTEGER p8b 22 DO p8b = noab+1,noab+nvab 23 IF (int_mb(k_spin+h6b-1) .eq. int_mb(k_spin+p8b-1)) THEN 24 IF (ieor(int_mb(k_sym+h6b-1),int_mb(k_sym+p8b-1)) .eq. irrep_f) TH 26 IF ((.not.restricted).or.(int_mb(k_spin+h6b-1)+int_mb(k_spin+p8b-1 40 DO p8b = noab+1,noab+nvab 41 IF (int_mb(k_spin+h6b-1) .eq. int_mb(k_spin+p8b-1)) THEN 42 IF (ieor(int_mb(k_sym+h6b-1),int_mb(k_sym+p8b-1)) .eq. irrep_f) TH 44 IF ((.not.restricted).or.(int_mb(k_spin+h6b-1)+int_mb(k_spin+p8b-1 47 int_mb(k_a_offset+addr) = p8b - noab - 1 + nvab * (h6b - 1) [all …]
H A D	OFFSET_ccsdtq_lambda3_10_5_1.F	19 INTEGER p8b 22 DO p8b = noab+1,noab+nvab 23 IF (int_mb(k_spin+h9b-1) .eq. int_mb(k_spin+p8b-1)) THEN 24 IF (ieor(int_mb(k_sym+h9b-1),int_mb(k_sym+p8b-1)) .eq. irrep_f) TH 26 IF ((.not.restricted).or.(int_mb(k_spin+h9b-1)+int_mb(k_spin+p8b-1 40 DO p8b = noab+1,noab+nvab 41 IF (int_mb(k_spin+h9b-1) .eq. int_mb(k_spin+p8b-1)) THEN 42 IF (ieor(int_mb(k_sym+h9b-1),int_mb(k_sym+p8b-1)) .eq. irrep_f) TH 44 IF ((.not.restricted).or.(int_mb(k_spin+h9b-1)+int_mb(k_spin+p8b-1 47 int_mb(k_a_offset+addr) = p8b - noab - 1 + nvab * (h9b - 1) [all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/eomccsdtq/
H A D	OFFSET_eomccsdtq_y1_19_1_4_3_1.F	`20 INTEGER p8b 25 DO p8b = noab+1,noab+nvab 26 DO p11b = p8b,noab+nvab 28 &p8b-1)+int_mb(k_spin+p11b-1)) THEN 30 &(k_sym+p8b-1),int_mb(k_sym+p11b-1)))) .eq. irrep_v) THEN 32 &1)+int_mb(k_spin+p8b-1)+int_mb(k_spin+p11b-1).ne.8)) THEN 48 DO p8b = noab+1,noab+nvab 49 DO p11b = p8b,noab+nvab 51 &p8b-1)+int_mb(k_spin+p11b-1)) THEN 53 &(k_sym+p8b-1),int_mb(k_sym+p11b-1)))) .eq. irrep_v) THEN [all …]`
H A D	eomccsdtq_y2_23_4.F	32 INTEGER p8b 182 IF ((p5b .le. p8b) .and. (p8b .le. p15b) .and. (h12b .le. h13b)) T 193 IF ((p5b .le. p8b) .and. (p8b .le. p15b) .and. (h11b .le. h13b) .a 204 IF ((p5b .le. p8b) .and. (p8b .le. p15b) .and. (h11b .le. h13b) .a 215 IF ((p5b .le. p8b) .and. (p8b .le. p15b) .and. (h13b .lt. h11b) .a 226 IF ((p5b .le. p8b) .and. (p8b .le. p15b) .and. (h13b .lt. h11b) .a 237 IF ((p5b .le. p8b) .and. (p8b .le. p15b) .and. (h16b .lt. h11b)) T 248 IF ((p15b .lt. p8b) .and. (p8b .le. p17b) .and. (h12b .le. h13b)) 259 IF ((p15b .lt. p8b) .and. (p8b .le. p17b) .and. (h11b .le. h13b) . 270 IF ((p15b .lt. p8b) .and. (p8b .le. p17b) .and. (h11b .le. h13b) . [all …]
H A D	OFFSET_eomccsdtq_x3_12_9_1.F	18 INTEGER p8b 21 DO p8b = noab+1,noab+nvab 22 IF (int_mb(k_spin+h12b-1) .eq. int_mb(k_spin+p8b-1)) THEN 23 IF (ieor(int_mb(k_sym+h12b-1),int_mb(k_sym+p8b-1)) .eq. ieor(irrep 25 IF ((.not.restricted).or.(int_mb(k_spin+h12b-1)+int_mb(k_spin+p8b- 39 DO p8b = noab+1,noab+nvab 40 IF (int_mb(k_spin+h12b-1) .eq. int_mb(k_spin+p8b-1)) THEN 41 IF (ieor(int_mb(k_sym+h12b-1),int_mb(k_sym+p8b-1)) .eq. ieor(irrep 43 IF ((.not.restricted).or.(int_mb(k_spin+h12b-1)+int_mb(k_spin+p8b- 46 int_mb(k_a_offset+addr) = p8b - noab - 1 + nvab * (h12b - 1) [all …]
H A D	OFFSET_eomccsdtq_y2_12_9_1.F	18 INTEGER p8b 21 DO p8b = noab+1,noab+nvab 22 IF (int_mb(k_spin+h6b-1) .eq. int_mb(k_spin+p8b-1)) THEN 23 IF (ieor(int_mb(k_sym+h6b-1),int_mb(k_sym+p8b-1)) .eq. irrep_f) TH 25 IF ((.not.restricted).or.(int_mb(k_spin+h6b-1)+int_mb(k_spin+p8b-1 39 DO p8b = noab+1,noab+nvab 40 IF (int_mb(k_spin+h6b-1) .eq. int_mb(k_spin+p8b-1)) THEN 41 IF (ieor(int_mb(k_sym+h6b-1),int_mb(k_sym+p8b-1)) .eq. irrep_f) TH 43 IF ((.not.restricted).or.(int_mb(k_spin+h6b-1)+int_mb(k_spin+p8b-1 46 int_mb(k_a_offset+addr) = p8b - noab - 1 + nvab * (h6b - 1) [all …]
H A D	OFFSET_eomccsdtq_y3_10_5_1.F	18 INTEGER p8b 21 DO p8b = noab+1,noab+nvab 22 IF (int_mb(k_spin+h9b-1) .eq. int_mb(k_spin+p8b-1)) THEN 23 IF (ieor(int_mb(k_sym+h9b-1),int_mb(k_sym+p8b-1)) .eq. irrep_f) TH 25 IF ((.not.restricted).or.(int_mb(k_spin+h9b-1)+int_mb(k_spin+p8b-1 39 DO p8b = noab+1,noab+nvab 40 IF (int_mb(k_spin+h9b-1) .eq. int_mb(k_spin+p8b-1)) THEN 41 IF (ieor(int_mb(k_sym+h9b-1),int_mb(k_sym+p8b-1)) .eq. irrep_f) TH 43 IF ((.not.restricted).or.(int_mb(k_spin+h9b-1)+int_mb(k_spin+p8b-1 46 int_mb(k_a_offset+addr) = p8b - noab - 1 + nvab * (h9b - 1) [all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ccsdt_alpha_offdiag/
H A D	offset_ccsdt_lr_alpha_offdiag_3_1.F	18 INTEGER p8b local 21 DO p8b = noab+1,noab+nvab 23 IF (int_mb(k_spin+p8b-1) .eq. int_mb(k_spin+h9b-1)) THEN 24 IF (ieor(int_mb(k_sym+p8b-1),int_mb(k_sym+h9b-1)) .eq. ieor(irrep_ 26 IF ((.not.restricted).or.(int_mb(k_spin+p8b-1)+int_mb(k_spin+h9b-1 39 DO p8b = noab+1,noab+nvab 41 IF (int_mb(k_spin+p8b-1) .eq. int_mb(k_spin+h9b-1)) THEN 42 IF (ieor(int_mb(k_sym+p8b-1),int_mb(k_sym+h9b-1)) .eq. ieor(irrep_ 44 IF ((.not.restricted).or.(int_mb(k_spin+p8b-1)+int_mb(k_spin+h9b-1 47 int_mb(k_a_offset+addr) = h9b - 1 + noab * (p8b - noab - 1) [all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ccsdt_alpha_offdiag/
H A D	offset_ccsdt_lr_alpha_offdiag_3_1.F	18 INTEGER p8b 21 DO p8b = noab+1,noab+nvab 23 IF (int_mb(k_spin+p8b-1) .eq. int_mb(k_spin+h9b-1)) THEN 24 IF (ieor(int_mb(k_sym+p8b-1),int_mb(k_sym+h9b-1)) .eq. ieor(irrep_ 26 IF ((.not.restricted).or.(int_mb(k_spin+p8b-1)+int_mb(k_spin+h9b-1 39 DO p8b = noab+1,noab+nvab 41 IF (int_mb(k_spin+p8b-1) .eq. int_mb(k_spin+h9b-1)) THEN 42 IF (ieor(int_mb(k_sym+p8b-1),int_mb(k_sym+h9b-1)) .eq. ieor(irrep_ 44 IF ((.not.restricted).or.(int_mb(k_spin+p8b-1)+int_mb(k_spin+h9b-1 47 int_mb(k_a_offset+addr) = h9b - 1 + noab * (p8b - noab - 1) [all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ccsdtq_alpha_offdiag/
H A D	offset_ccsdtq_lr_alpha_3_1.F	17 INTEGER p8b 20 DO p8b = noab+1,noab+nvab 22 IF (int_mb(k_spin+p8b-1) .eq. int_mb(k_spin+h9b-1)) THEN 23 IF (ieor(int_mb(k_sym+p8b-1),int_mb(k_sym+h9b-1)) .eq. ieor(irrep_ 25 IF ((.not.restricted).or.(int_mb(k_spin+p8b-1)+int_mb(k_spin+h9b-1 38 DO p8b = noab+1,noab+nvab 40 IF (int_mb(k_spin+p8b-1) .eq. int_mb(k_spin+h9b-1)) THEN 41 IF (ieor(int_mb(k_sym+p8b-1),int_mb(k_sym+h9b-1)) .eq. ieor(irrep_ 43 IF ((.not.restricted).or.(int_mb(k_spin+p8b-1)+int_mb(k_spin+h9b-1 46 int_mb(k_a_offset+addr) = h9b - 1 + noab * (p8b - noab - 1) [all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ccsdtq_alpha_offdiag/
H A D	offset_ccsdtq_lr_alpha_3_1.F	17 INTEGER p8b 20 DO p8b = noab+1,noab+nvab 22 IF (int_mb(k_spin+p8b-1) .eq. int_mb(k_spin+h9b-1)) THEN 23 IF (ieor(int_mb(k_sym+p8b-1),int_mb(k_sym+h9b-1)) .eq. ieor(irrep_ 25 IF ((.not.restricted).or.(int_mb(k_spin+p8b-1)+int_mb(k_spin+h9b-1 38 DO p8b = noab+1,noab+nvab 40 IF (int_mb(k_spin+p8b-1) .eq. int_mb(k_spin+h9b-1)) THEN 41 IF (ieor(int_mb(k_sym+p8b-1),int_mb(k_sym+h9b-1)) .eq. ieor(irrep_ 43 IF ((.not.restricted).or.(int_mb(k_spin+p8b-1)+int_mb(k_spin+h9b-1 46 int_mb(k_a_offset+addr) = h9b - 1 + noab * (p8b - noab - 1) [all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/cr-eomccsd_t/
H A D	offset_cr_eomccsd_t_n2_1_6_1.F	19 INTEGER p8b 22 DO p8b = noab+1,noab+nvab 23 IF (int_mb(k_spin+h12b-1) .eq. int_mb(k_spin+p8b-1)) THEN 24 IF (ieor(int_mb(k_sym+h12b-1),int_mb(k_sym+p8b-1)) .eq. ieor(irrep 26 IF ((.not.restricted).or.(int_mb(k_spin+h12b-1)+int_mb(k_spin+p8b- 40 DO p8b = noab+1,noab+nvab 41 IF (int_mb(k_spin+h12b-1) .eq. int_mb(k_spin+p8b-1)) THEN 42 IF (ieor(int_mb(k_sym+h12b-1),int_mb(k_sym+p8b-1)) .eq. ieor(irrep 44 IF ((.not.restricted).or.(int_mb(k_spin+h12b-1)+int_mb(k_spin+p8b- 47 int_mb(k_a_offset+addr) = p8b - noab - 1 + nvab * (h12b - 1) [all …]

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